| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 2001 |
H/D isotope effect on structures, binding energies, and basis set superposition errors in F−(H2O)
n
(n
=1–3) clusters
|
Udagawa, Taro
|
|
2014
|
1-10 |
C |
p. 101-108
8 p.
|
artikel
|
| 2002 |
Heat- and shock-induced pyrolysis of crystalline and amorphous TNT revealed by ReaxFF-lg simulations
|
Zhu, Shuangfei
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2003 |
Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids
|
Rajesh, Vemula
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2004 |
Helical and antiparallel structures from truncated long-range interactions in water and dipolar spins
|
Yonetani, Yoshiteru
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2005 |
Helium-like atoms in magnetic fields: A variational Monte Carlo approach using compact trial functions
|
Nader, D.J.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2006 |
Hemidirected [M(II)L4]q structures and Jahn–Teller effect
|
Breza, Martin
|
|
2015
|
1-10 |
C |
p. 56-63
8 p.
|
artikel
|
| 2007 |
Herman-Kluk propagator is free from zero-point energy leakage
|
Buchholz, Max
|
|
2018
|
1-10 |
C |
p. 231-235
|
artikel
|
| 2008 |
Heteroatoms (N-, Si-) self-doped spongy carbon derived from wild fungus sharia bambusicola as electrode materials for supercapacitors
|
Hu, Xinran
|
|
2019
|
1-10 |
C |
p.
|
artikel
|
| 2009 |
Hetero-fullerenes C59M (M = B, Al, Ga, Ge, N, P, As) for sulfur dioxide gas sensing: Computational approach
|
Mahdavifar, Zabiollah
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2010 |
Heterogeneity in structure and dynamics of water near bilayers using TIP3P and TIP4P/2005 water models
|
Srivastava, Abhinav
|
|
2019
|
1-10 |
C |
p.
|
artikel
|
| 2011 |
Heterogeneous photocatalysts BiOX/NaBiO3 (X=Cl, Br, I): Photo-generated charge carriers transfer property and enhanced photocatalytic activity
|
Ji, Lei
|
|
2016
|
1-10 |
C |
p. 14-22
9 p.
|
artikel
|
| 2012 |
Hexagonal boron nitride and graphene in-plane heterostructures: An experimentally feasible approach to charge-induced switchable CO2 capture
|
Tan, Xin
|
|
2016
|
1-10 |
C |
p. 139-144
6 p.
|
artikel
|
| 2013 |
High-accuracy solution of the Dirac equation for three-dimensional hydrogen atom using a variationally optimized diagonalization method
|
Wu, Shudong
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2014 |
High anisotropy in titanium trisulfide monolayer: Ultrahigh carrier mobilities and large excitonic absorption
|
Cen, Yan
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2015 |
High correlate simple equations for temperature and pressure dependence of the viscosity of ionic liquids
|
Darabi, Leila
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2016 |
Higher-order harmonics generation based on near-field scattered laser pulse in Au-Si core-shell nanospheres
|
Amini, Farzaneh
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2017 |
High-frequency, correlated nuclear and electron oscillations in molecules in intense laser fields
|
Bandrauk, André D.
|
|
2013
|
1-10 |
C |
p. 73-83
11 p.
|
artikel
|
| 2018 |
High-level ab initio studies of the complex formed between CO and O2
|
Grein, Friedrich
|
|
2017
|
1-10 |
C |
p. 11-16
|
artikel
|
| 2019 |
High level theoretical study of binding and of the potential energy surface in benzene–hydride system
|
Coletti, Cecilia
|
|
2012
|
1-10 |
C |
p. 168-175
8 p.
|
artikel
|
| 2020 |
Highly anisotropic layered selenophosphate AgSbP2Se6: The electronic structure and optical properties by experimental measurements and first-principles calculations
|
Vu, Tuan V.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2021 |
Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF
|
Lu, Z.J.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2022 |
Highly ordered arrays and characterization of WS2 flakes grown by low pressure chemical vapour deposition
|
Zhang, Sihong
|
|
2019
|
1-10 |
C |
p. 106-109
|
artikel
|
| 2023 |
Highly-ordered self-assembled monolayer of alkanethiol on thermally annealed polycrystalline gold films
|
Hong, Young-Kyu
|
|
2014
|
1-10 |
C |
p. 105-110
6 p.
|
artikel
|
| 2024 |
Highly reactive complexes with promising strong magnetic response based on gadolinium borates and oxyanions
|
Paduani, C.
|
|
2015
|
1-10 |
C |
p. 52-57
6 p.
|
artikel
|
| 2025 |
Highly sensitive and selective chemiresistive sensor for detection of carbon monoxide based on iron substituted octaethylporphyrin-functionalized reduced graphene oxide
|
Bodkhe, Gajanan A.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2026 |
Highly sensitive detection of Hg2+ using molybdenum disulfide-DNA sensors
|
Liu, Cheng
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2027 |
High-order harmonic generation from CH4 and CD4 molecules in the presence of a static electric field
|
Koushki, A.M.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2028 |
High-order harmonic generation of benzene molecules irradiated by circularly polarized laser pulses
|
Zhou, Shushan
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2029 |
High-performance nitrogen-doped porous carbon materials derived from waste biomass for supercapacitors
|
Wang, Yuanyuan
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2030 |
High-performance wide-bandgap perovskite solar cells using poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) as the electron-transport layer
|
Zeng, Qianqian
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2031 |
High photocatalytic performance of g-C3N4/WS2 heterojunction from first principles
|
Jin, Qiu
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2032 |
High-pressure control of photosynthetic excitons
|
Pajusalu, Mihkel
|
|
2019
|
1-10 |
C |
p.
|
artikel
|
| 2033 |
High-pressure crystal polymorphs and multiple pathways in 1-hexyl-3-methylimidazolium perfluorobutanesulfonate ionic liquid
|
Abe, Hiroshi
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2034 |
High-pressure induced structural changes of energetic ionic salts: Dihydroxylammonium 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate (MAD-X1)
|
Zhang, Kun-Ming
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2035 |
High pressure structural and vibrational properties of nitrogen-rich compound 1,5-Diamino-1H-1,2,3,4-tetrazole
|
Wang, Wenpeng
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2036 |
High rate capability electrode from a ternary composite of nanodiamonds/reduced graphene oxide@PANI for electrochemical capacitors
|
Zhang, Jian Min
|
|
2019
|
1-10 |
C |
p.
|
artikel
|
| 2037 |
High-resolution inelastic neutron scattering and neutron powder diffraction study of the adsorption of dihydrogen by the Cu(II) metal–organic framework material HKUST-1
|
Callear, Samantha K.
|
|
2013
|
1-10 |
C |
p. 9-17
9 p.
|
artikel
|
| 2038 |
High-resolution investigation of temperature and pressure-induced spectroscopic parameters of 13C-isotopomer of CH4 in the ν4 band using cavity ring-down spectroscopy
|
Panda, Biswajit
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2039 |
High-resolution spectral analysis of hybrid A/B-type band of 1,3-butadiene at 6.2 μm using an EC-QCL coupled with cavity ring-down spectroscopy
|
Maithani, Sanchi
|
|
2019
|
1-10 |
C |
p. 123-128
|
artikel
|
| 2040 |
Highresolution spectroscopic probing of ortho and para nuclear-spin isomers of heavy water in the gas phase
|
Maity, Abhijit
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2041 |
High surface area TiO2/SBA-15 nanocomposites: Synthesis, microstructure and adsorption-enhanced photocatalysis
|
Wei, J.Q.
|
|
2018
|
1-10 |
C |
p. 47-53
|
artikel
|
| 2042 |
High-temperature and high-pressure thermophysical properties of AlP semiconducting material: A systematic ab initio study
|
Daoud, Salah
|
|
2019
|
1-10 |
C |
p.
|
artikel
|
| 2043 |
High temperature ferromagnetism of (Co,N)-codoped 3C-SiC investigated by density functional theory calculations
|
Tang, Sheng-An
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2044 |
H+LiH+ collision dynamics at ultracold temperature conditions
|
Roy, Tanmoy
|
|
2015
|
1-10 |
C |
p. 34-42
|
artikel
|
| 2045 |
Hole hopping rates in single strand oligonucleotides
|
Borrelli, Raffaele
|
|
2014
|
1-10 |
C |
p. 25-30
6 p.
|
artikel
|
| 2046 |
Hole
sp
3
-character and delocalization in (Ga,Mn)As revised with pSIC and MLWF approaches – Newly found spin-unpolarized gap states of s-type below 1
%
of Mn
|
Milowska, Karolina Z.
|
|
2014
|
1-10 |
C |
p. 7-12
6 p.
|
artikel
|
| 2047 |
Homogeneous and heterogeneous nucleation of water vapor: A comparison using molecular dynamics simulation
|
Sepehri, Asghar
|
|
2013
|
1-10 |
C |
p. 135-141
7 p.
|
artikel
|
| 2048 |
Homogeneous bubble nucleation in binary systems of liquid solvent and dissolved gas
|
Němec, Tomáš
|
|
2016
|
1-10 |
C |
p. 26-37
12 p.
|
artikel
|
| 2049 |
Homogeneous-dispersed Bi-Ag bimetals over mesoporous TiO2 for enhanced photocatalytic reduction of nitrate
|
Guo, Xing-Fei
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2050 |
Honeycomb-Kagome lattice Na3Te2: Dirac half-metal with quantum anomalous Hall effect
|
Zhao, Yong-chun
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2051 |
Hot electron transfer from PbSe quantum dots molecularly bridged to mesoporous tin and titanium oxide films
|
Cánovas, Enrique
|
|
2016
|
1-10 |
C |
p. 54-58
|
artikel
|
| 2052 |
How cofactor-free oxygenases can overcome spin prohibition in substrates oxygenation by dioxygen
|
Minaev, B.F.
|
|
2019
|
1-10 |
C |
p. 61-68
|
artikel
|
| 2053 |
How crucial is the role of magnetic centres in tuning magneto-resistive features of one-dimensional transition metal-based magnetic nanostructures?
|
Adak, Dipankar
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2054 |
How does electron exchange correlation influence reactivity of metallo-β-lactamase L1 against cephalosporin antibiotics
|
Levina, Elena
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2055 |
How do magnetic, structural, and electronic criteria of aromaticity relate to HOMO – LUMO gap? An evaluation for graphene quantum dot and its derivatives
|
Vu, Khanh B.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2056 |
How do packing defects modify the cooperative motions in supercooled liquids?
|
Taamalli, Sonia
|
|
2017
|
1-10 |
C |
p. 55-61
7 p.
|
artikel
|
| 2057 |
How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical findings
|
Xenides, Demetrios
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2058 |
How genuine is the quadruple bond in AeF– (Ae = Be-Ba)?
|
Kanti Guha, Ankur
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2059 |
How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation?
|
Gu, Sangdi
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2060 |
How perfluorination alters PAH stability: Benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs
|
Karton, Amir
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2061 |
How the change of the ligand from L=porphine, P2−, to L=P4-substituted porphine, P(P)4
2−, affects the electronic properties and the M–L binding energies for the first-row transition metals M=Sc–Zn: Comparative study
|
Kuznetsov, Aleksey E.
|
|
2016
|
1-10 |
C |
p. 38-48
11 p.
|
artikel
|
| 2062 |
HSE03 functional-based DFT screening the multifaceted properties of inorganic halide perovskites ABI3 (a = ca, Ba; BK, Rb) for cutting-edge optoelectronic applications
|
Riaz, Muhammad
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2063 |
HTS/FTIR investigations in the spectral range 4000–600 cm−1 and BET method of specific surface area of various montmorillonite clays modified by monocationic and dicationic imidazolium ionic liquids
|
Ahmed, A.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2064 |
Hybridization of graphene into NiCo2S4 hybrid composites as electrode materials for high performance supercapacitors
|
Suganya, S.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2065 |
Hydration and dehydration of water of bentonite: A solid-state 1H magic-angle spinning NMR study
|
Wang, Hailong
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2066 |
Hydration and proton conductivity in the Gly-Pro crystal
|
Semizo, Hitoki
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2067 |
Hydration effects on proton transfer reactions in the catalytic triad Ser-His-Glu
|
Tachikawa, Hiroto
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2068 |
Hydration numbers of perchloric acid: Estimation method based on the Raoult law
|
Karelin, A.I.
|
|
2019
|
1-10 |
C |
p. 211-221
|
artikel
|
| 2069 |
Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies
|
Bankura, Arindam
|
|
2012
|
1-10 |
C |
p. 154-164
11 p.
|
artikel
|
| 2070 |
Hydride transfer tunneling-ready-state structure as a function of donor-acceptor distance: A full gating coordinate for the vibrational tunneling-ready-state
|
Sakhaee, Nader
|
|
2019
|
1-10 |
C |
p. 138-146
|
artikel
|
| 2071 |
Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes
|
Rivera-Rivera, Luis A.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2072 |
Hydrogenated C3N: Variable-bandgap stable structures and induced antiferromagnetic properties
|
Wu, Zhenyu
|
|
2020
|
1-10 |
C |
p.
|
artikel
|
| 2073 |
Hydrogen atom and water complex determine the excited state dynamics of 8-azaguanine
|
Xu, Tingting
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2074 |
Hydrogen atom/molecule adsorption on 2D metallic porphyrin: A first-principles study
|
Tromer, Raphael M.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2075 |
Hydrogen bonding and Hirshfeld surface analysis of gallic acid and its monohydrate based on terahertz spectroscopy
|
Chen, Tao
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2076 |
Hydrogen bonding behavior of ethanol-trifluoroethanol binary mixtures and its effects on the water structure and dynamics in ternary aqueous-ethanol-trifluoroethanol solutions
|
Ghosh, Rajesh
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2077 |
Hydrogen bonding between hydrides of the upper-right part of the periodic table
|
Simončič, Matjaž
|
|
2018
|
1-10 |
C |
p. 34-43
|
artikel
|
| 2078 |
Hydrogen bonding of nanoconfined water and lyotropic ionic liquid crystal in 1-decyl-3-methylimidazolium nitrate–water solutions
|
Abe, Hiroshi
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2079 |
Hydrogen bonds and hydrate interaction between RiAFP and water revealed by molecular dynamics simulations
|
Zhang, Yue
|
|
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1-10 |
C |
p.
|
artikel
|
| 2080 |
Hydrogen chloride adsorption on large defective PAHs modeling soot surfaces and influence on water trapping: A DFT and AIMD study
|
Radola, Bastien
|
|
2019
|
1-10 |
C |
p. 18-27
|
artikel
|
| 2081 |
Hydrogen/deuterium exchange in 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide-based solutions
|
Abe, Hiroshi
|
|
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1-10 |
C |
p.
|
artikel
|
| 2082 |
Hydrogen/deuterium isotope effects in water and aqueous solutions of organic molecules and proteins
|
Price, David L.
|
|
2013
|
1-10 |
C |
p. 62-69
8 p.
|
artikel
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| 2083 |
Hydrogen dynamics in the low temperature phase of LiBH4 probed by quasielastic neutron scattering
|
Remhof, Arndt
|
|
2013
|
1-10 |
C |
p. 18-21
4 p.
|
artikel
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| 2084 |
Hydrogen dynamics on defective monolayer graphene
|
Herrero, Carlos P.
|
|
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1-10 |
C |
p.
|
artikel
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| 2085 |
Hydrogen-induced metallicity and strengthening of MoS2
|
Yakovkin, I.N.
|
|
2014
|
1-10 |
C |
p. 20-24
5 p.
|
artikel
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| 2086 |
Hydrogen network fluctuations: Dielectric spectra of glycerol–ethanol mixtures
|
Kaatze, Udo
|
|
2012
|
1-10 |
C |
p. 74-80
7 p.
|
artikel
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| 2087 |
Hydrogen on graphene with low amplitude ripples: First-principles calculations
|
Lobzenko, Ivan
|
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1-10 |
C |
p.
|
artikel
|
| 2088 |
Hydrogen polyoxides H2O3 and H2O4 as components of peroxy radical condensate obtained from electro-dissociated water vapor
|
Levanov, Alexander V.
|
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2015
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1-10 |
C |
p. 10-14
5 p.
|
artikel
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| 2089 |
Hydrogen production from photocatalytic water splitting in the InP/SnS2 heterojunction: First-principles calculations
|
Li, Dan
|
|
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1-10 |
C |
p.
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artikel
|
| 2090 |
Hydrogen storage performances and reaction mechanism of non-stoichiometric compound Li1.3Na1.7AlH6 doped with Ti3C2
|
Fan, Xiaolu
|
|
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1-10 |
C |
p. 135-140
|
artikel
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| 2091 |
Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study
|
Zhang, Yafei
|
|
2018
|
1-10 |
C |
p. 26-33
|
artikel
|
| 2092 |
Hydrophilic-like wettability of Cl-passivated Ge(001) surface
|
Bal, J.K.
|
|
2012
|
1-10 |
C |
p. 72-77
6 p.
|
artikel
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| 2093 |
Hydrophobicity and thermodynamic response for aqueous solutions of amphiphiles
|
Zemánková, Katerina
|
|
2016
|
1-10 |
C |
p. 36-43
8 p.
|
artikel
|
| 2094 |
Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations
|
Fedorov, Igor A.
|
|
2014
|
1-10 |
C |
p. 1-7
7 p.
|
artikel
|
| 2095 |
Hydrothermal synthesis, characterization and enhanced visible-light photocatalytic activity of Co-doped Zn2SnO4 nanoparticles
|
Hu, Xiaofei
|
|
2017
|
1-10 |
C |
p. 38-46
9 p.
|
artikel
|
| 2096 |
Hydrothermal synthesis of Cs0.3WO3 with uniform morphology and size via a dynamic balance of pH
|
Zhang, Yue
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2097 |
Hydroxyl bond activation of formic acid by Metal-ligand cooperation of new designed aluminum ligated pincer fullerenes
|
Anafcheh, Maryam
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2098 |
Hysteresis of transient populations in absorbing-state systems
|
Kapitanchuk, Oleksiy L.
|
|
2016
|
1-10 |
C |
p. 249-261
13 p.
|
artikel
|
| 2099 |
Ice-grain impact on a rough amorphous silica surface
|
Alfaridzi, Raihan
|
|
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1-10 |
C |
p.
|
artikel
|
| 2100 |
i-CELIV technique for investigation of charge carriers transport properties
|
Važgėla, J.
|
|
2016
|
1-10 |
C |
p. 126-129
4 p.
|
artikel
|
| 2101 |
Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling
|
Mandal, Nabanita
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2102 |
Identifying stable Nb-O clusters using evolutionary algorithm and DFT: A foundation for machine learning potentials
|
Popov, Ilya S.
|
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1-10 |
C |
p.
|
artikel
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| 2103 |
IFC (Editorial Board)
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2014
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1 p.
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artikel
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IFC (Editorial Board)
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2013
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artikel
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IFC (Editorial Board)
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2014
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artikel
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2014
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artikel
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2014
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1 p.
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artikel
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IFC (Editorial Board)
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2014
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artikel
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IFC (Editorial Board)
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2014
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1 p.
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artikel
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IFC (Editorial Board)
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2013
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artikel
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IFC (Editorial Board)
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2016
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artikel
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IFC (Editorial Board)
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2016
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artikel
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IFC (Editorial Board)
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2013
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artikel
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IFC (Editorial Board)
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2014
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artikel
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2017
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artikel
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2016
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artikel
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2016
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artikel
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2017
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artikel
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2017
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artikel
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2015
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artikel
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2016
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artikel
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2016
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2016
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2016
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2016
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2016
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artikel
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2015
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artikel
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2015
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artikel
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2014
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2014
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artikel
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2014
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2013
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2013
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2013
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2013
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2014
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2016
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2015
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2017
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2017
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2012
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2012
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2012
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2012
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2012
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2012
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2014
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2012
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2012
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2012
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IFC (Editorial Board)
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2012
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IFC (Editorial Board)
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2012
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2014
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2014
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2015
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IFC (Editorial Board)
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2017
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p. IFC
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artikel
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| 2198 |
Immobilizing copper-supported graphene with surface hydrogenation or hydroxylation: A first-principle study
|
Li, Leilei
|
|
2019
|
1-10 |
C |
p. 183-190
|
artikel
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| 2199 |
Impact of binary inorganic salt on micellization of pluronic block copolymers: A photophysical analysis
|
Kaur, Satvinder
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C |
p.
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artikel
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| 2200 |
Impact of defect and doping on the structural and electronic properties of monolayer boron phosphide
|
Islam, Md. Rasidul
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C |
p.
|
artikel
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| 2201 |
Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol
⋯
H2O complexes (X=H, F, Cl, Br): The effect of approach of a water molecule
|
Deb, Debojit Kumar
|
|
2016
|
1-10 |
C |
p. 95-104
10 p.
|
artikel
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| 2202 |
Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations
|
Nazir, Abrar
|
|
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1-10 |
C |
p.
|
artikel
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| 2203 |
Impact of larger rare earth Pr3+ ions on the physical properties of chemically derived Pr
x
CoFe2−
x
O4 nanoparticles
|
Pachpinde, A.M.
|
|
2014
|
1-10 |
C |
p. 20-26
7 p.
|
artikel
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| 2204 |
Impact of morphology on the interfacial tension of liquid-liquid equilibrium interfaces in asymmetric mixtures
|
Carro, Nicolás
|
|
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C |
p.
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artikel
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| 2205 |
Impact of terminal group on temperature-dependent excited state relaxation in cationic dyes
|
Piryatinski, Yuri
|
|
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C |
p.
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artikel
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| 2206 |
Impact of the endohedral and exohedral functionalization of C80-I
h
fullerene on its antiradical (antioxidant and antireductant) character
|
Méndez-Barrientos, C.I.
|
|
|
1-10 |
C |
p.
|
artikel
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| 2207 |
Impact of the range of the interaction on the quantum dynamics of a bosonic Josephson junction
|
Haldar, Sudip Kumar
|
|
|
1-10 |
C |
p. 72-80
|
artikel
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| 2208 |
Impact of water hydrogen-bonding on structural and electronic properties of indole derived compounds
|
Roccia, Fernando A.
|
|
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1-10 |
C |
p.
|
artikel
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| 2209 |
Importance of asparagine on the conformational stability and chemical reactivity of selected anti-inflammatory peptides
|
Soriano-Correa, Catalina
|
|
2015
|
1-10 |
C |
p. 180-187
8 p.
|
artikel
|
| 2210 |
Importance of molecular heat convection in time resolved thermal lens study of highly absorbing samples
|
Kumar, Pardeep
|
|
2014
|
1-10 |
C |
p. 5-10
6 p.
|
artikel
|
| 2211 |
Importance of pH-regulated charge density on the electrophoresis of soft particles
|
Gopmandal, Partha P.
|
|
2017
|
1-10 |
C |
p. 165-171
7 p.
|
artikel
|
| 2212 |
Importance of the lowest-lying
Π
electronic state in the photodissociation dynamics of LiF
|
Tóth, Attila
|
|
2018
|
1-10 |
C |
p. 418-426
|
artikel
|
| 2213 |
Improved electrocatalytic performance of NdCoO3/rGO for oxygen evolution reaction
|
El-Bahy, Zeinhom M.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2214 |
Improved environmental stability of cobalt incorporated methylammonium lead iodide perovskite for resistive switching applications
|
Ojha, Saurav Kumar
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2215 |
Improved melting temperature predictions for single LNA modifications in synthetic DNA oligonucleotides
|
Ferreira, Izabela
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2216 |
Improved performance of dye sensitized solar cells using Cu-doped TiO2 as photoanode materials: Band edge movement study by spectroelectrochemistry
|
Zhou, Li
|
|
2016
|
1-10 |
C |
p. 1-8
8 p.
|
artikel
|
| 2217 |
Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation
|
Shu, Yinan
|
|
2018
|
1-10 |
C |
p. 737-743
|
artikel
|
| 2218 |
Improved synthesis of graphene oxide with controlled oxidation degree by using different dihydrogen phosphate as intercalators
|
Shuai, Shirong
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2219 |
Improving the colloidal stability of PEGylated BaTiO3 nanoparticles with surfactants
|
Taheri, M.
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2220 |
Inclusion behaviour of Indole-7-Carboxaldehyde inside β-cyclodextrin: A nano cage
|
Singla, Nidhi
|
|
2014
|
1-10 |
C |
p. 93-100
8 p.
|
artikel
|
| 2221 |
Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies
|
Qin, Ken Sinkou
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2222 |
Incorporation of the TIP4P water model into a continuum solvent for computing solvation free energy
|
Yang, Pei-Kun
|
|
2014
|
1-10 |
C |
p. 93-106
14 p.
|
artikel
|
| 2223 |
Increasing stability of MoS2 nanoribbons by edge engineering
|
Jing, Huang
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2224 |
Induced circular dichroism of thioflavin T interacting with acetylcholinesterase: A computational study
|
Rybicka, Anna
|
|
2015
|
1-10 |
C |
p. 82-87
6 p.
|
artikel
|
| 2225 |
Inelastic electron tunneling through degenerate and nondegenerate ground state polymeric junctions
|
Golsanamlou, Z.
|
|
2015
|
1-10 |
C |
p. 61-66
6 p.
|
artikel
|
| 2226 |
Inelastic neutron scattering analysis of the thermal decomposition of kaolinite to metakaolin
|
White, Claire E.
|
|
2013
|
1-10 |
C |
p. 82-86
5 p.
|
artikel
|
| 2227 |
Inelastic neutron scattering from solid molecular hydrogen at various densities
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Inelastic neutron scattering (INS) observations of rotational tunneling within partially deuterated methane monolayers adsorbed on MgO(100) surfaces
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Influence of central heteroatom and donor or acceptor groups on the linear and nonlinear optical properties of epindolidione derivatives using DFT study
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Influence of single dye molecules on temperature and time dependent optical properties of CdSe/ZnS quantum dots: Ensemble and single nanoassembly detection
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Influence of the physicochemical and aromatic properties on the chemical reactivity and its relation with carcinogenic and anticoagulant effect of 17β-aminoestrogens
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Influence of tungsten trioxide (WO3) on the topographical, structural, optical absorption and electrochemical characteristics of BFO-MWCNT and BFO-Graphene nanocomposite ceramics
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Infrared and Raman spectra, structural parameters, conformational stability, vibrational assignment and ab initio calculations of 2-cyanoethylphosphine
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Infrared multiple photon dissociation spectroscopy of ciprofloxacin: Investigation of the protonation site
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Infrared, Raman, and ultraviolet absorption spectra and theoretical calculations and structure of 2,3,5,6-tetrafluoropyridine in its ground and excited electronic states
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Infrared spectra and density functional theory calculations of frequencies and intensities of 2-methyl-1,3-butadiene (isoprene) in liquid solutions of xenon (164 K) and argon (86 K)
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Infrared spectroscopy of hydrated N-(2-phenylethyl)acetamide clusters: The electron-redistribution within the solute weakens local hydrogen bond
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Infrared spectroscopy of large protonated water clusters H+(H2O)20–50 cooled by inert gas attachment
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Infrared spectroscopy of water clusters co-adsorbed with hydrogen molecules on a sodium chloride film
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Initial spatial distribution of geminate charge carriers photogenerated in doped conjugated polymers
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Initial stage of C60 cation formation in superacids
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Innovative synthesis and forensic applications of bio-mediated SrO–MgO–In
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Insight into degradation mechanism of Pd nanoparticles on NCNTs catalyst for ethanol electrooxidation: A combined identical-location transmission electron microscopy and X-ray photoelectron spectroscopy study
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Insight into the diffusion mechanism of Cu cluster over Cu(111) surface: Effect of syngas and H2S atmosphere on Cu diffusion
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Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N′-bis(salicylidene)-p-phenylenediamine (p-BSP)
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Insights into nanostructured silica particle formation from sodium silicate using spray drying: An experimental and theoretical study
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Insights into the binding mechanism of 2D copper-tetrakis-(4-carboxyphenyl)-porphyrin metal-organic framework nanosheets with Rhodamine B: Spectroscopic and thermodynamics studies
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Insights into the effect of different reverse micellar confinements on the photo-induced acidity of water soluble naphthol sulfonates: A detailed spectroscopic account
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Insights into theoretical detection of CO2, NO, CO, O2, and O3 gases molecules using Zinc phthalocyanine with peripheral mono and tetra quinoleinoxy substituents: Molecular geometries, Electronic properties, and Vibrational analysis
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Insights of preferred growth, elemental and morphological properties of BN/SnO2 composite for photocatalytic applications towards organic pollutants
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Insights on the site-selective fragmentation of CF2Cl2 and CH2Cl2 at the chlorine K-edge from ab initio calculations
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In silico design of a tunable molecular spin filter using chromium–carbon–chromium chains
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In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity
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In-situ N-doped mesoporous black TiO2 with enhanced visible-light-driven photocatalytic performance
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Integrated in silico-in vitro molecular modeling and design of halogenated phenylalanine-containing antihypertensive peptide inhibitors with halogen bonds to target human angiotensin-I-converting enzyme
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Interfacial electronic structure of C60/ZnPc/AZO on photoemission spectroscopy for organic photovoltaic applications
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Interference and phase mismatch effects in coherent triple sum frequency spectroscopy
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Interferences between En and Mn (
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…
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Interferometry of an attosecond pulse train generated from Xe gas target
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Intermediate filaments are natural energy conductors in live cells
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Intermolecular C–H⋯O interactions in cyclopentanone: An inelastic neutron scattering study
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Intermolecular interactions between nucleoside, amino acid, and water molecules probed by ultraviolet photodissociation in the gas phase
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Intermolecular interactions in binary mixtures of 2-Chloroethanol with 2-Dimethylaminoethanol and 2-Diethylaminoethanol at different temperatures
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Intermolecular potential and rovibrational states of the H2O–D2 complex
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Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers
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Internal conversion in the
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Internal conversion mediated by specific nuclear motions: The nitrogen inversion in amines
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Internal doping of metallic carbon nanotubes for chemiresistive sensing of explosive molecules
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Internal rotation for predicting conformational population of 1,2-difluorethane and 1,2-dichloroethane
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Internuclear distance R-distribution of high-order harmonic generation from H2
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Liu, Hang
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Interplay between Gd and oxygen vacancy on the electronic properties and defect chemistry of Gd-doped CeO2: A DFT + U study
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Interplay of exciton annihilation and transport in fifth order electronic spectroscopy
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Interpolating Moving Ridge Regression (IMRR): A machine learning algorithm to predict energy gradients for ab initio molecular dynamics simulations
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Intersubband optical transition energy in a CdTe/Zn0.2Cd0.8Te/ZnTe core/shell/shell spherical quantum dot with Smorodinsky–Winternitz confinement potential
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Christina lily Jasmine, P.
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Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position
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Mohamadzade, Abed
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2018
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Intramolecular charge transfer, solvatochromism and hyperpolarizability of compounds bearing ethenylene or ethynylene bridges
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Carlotti, B.
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Intramolecular hydrogen-bonding effects on OH stretch overtone excitation for fluorinated hydroperoxides
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Mostafavi, Mojdeh
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2017
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6 p.
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Intramolecular photoinduced proton transfer in 2-(2′-hydroxyphenyl)benzazole family: A TD-DFT quantum chemical study
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Roohi, Hossein
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2014
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Intramolecular resonance-assisted hydrogen bonds: Insights from symmetry adapted perturbation theory
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Masumian, Ehsan
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Intriguing photophysical aspects of nitro substituted 2-(2′-hydroxyphenyl)benzothiazole (HBT) derivative: AIE in non-polar media?
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Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering
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Investigating nitrogen molecule adsorption on borophene surface using reactive molecular dynamics simulation
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Investigating the low salinity effect in a sandstone reservoir through electro-kinetic potential analysis
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Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations
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Investigating transition state resonances in the time domain by means of Bohmian mechanics: The F+HD reaction
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Sanz, A.S.
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Investigating weak dipole interactions of cyclic nitriles in the gas phase: Theoretical views on molecular stability and reactivity
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Investigating with molecular dynamics, self-assembly of enantiomeric forms of PLA/functionalized-PLA in different solvent conditions
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Investigation into the carrier recombination in Sb2Se3: Photo thermal effect, trapped carrier absorption and hot carrier cooling
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Feng, Bohao
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Investigation into the molecular and electronic structures of a newly synthesized o-quinone derivative
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Hamamoto, Nobutsugu
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Investigation of an energy-gap model for photoacoustic O2
A-band spectra: H2O calibration near 7180cm−1
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Vess, E.M.
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7 p.
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| 2365 |
Investigation of [CHCl3-CH3OH] complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction
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Pal, Dhritabrata
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Investigation of contrasting hydrogen bonding pattern of 3-(phenylamino)-cyclohexen-1-one with solvents in the ground and excited states
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Misra, Ramprasad
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9 p.
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Investigation of CsBr:BiBr3 precursor ratio concentration on cesium bismuth bromide perovskite formation
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Low, Yiin Jian
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Investigation of Diazinon degradation via advanced photocatalysis of CoWO4/g-C3N4 Z scheme heterojunction with addition of H2O2
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Investigation of electrical properties of organophosphazene layer based photodiode
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Koran, Kenan
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Investigation of electron-induced scattering resonances using a multiconfigurational polarization propagator and a complex absorbing potential
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Das, Subhasish
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| 2371 |
Investigation of excited state proton transfer mechanism for 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol in different solvents
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Zhao, Yu
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| 2372 |
Investigation of gas-sensitive properties of N-confused porphyrin-like graphene composites: A viewpoint of first principle
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Wang, Yuxiu
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Investigation of geometric phase effects in photodissociation dynamics at a conical intersection
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Bouakline, Foudhil
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2014
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10 p.
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| 2374 |
Investigation of glass forming ability, linear and non-linear optical properties of Ge-Se-Te-Sb thin films
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Investigation of intermolecular double-quantum off-resonance longitudinal relaxation in the tilted rotating frame
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Cai, Honghao
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2015
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6 p.
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| 2376 |
Investigation of mean-square displacement and elastic moduli of solid argon up to 85 GPa
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Ha, Tran Thi
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Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations
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Investigation of oxygen vibrational relaxation by quasi-classical trajectory method
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Andrienko, Daniil
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13 p.
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Investigation of pressure effects on melting temperature and shear modulus of B1-LiF
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Nghia, Nguyen Van
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Investigation of quinoline derivatives by photoemission spectroscopy and theoretical calculations
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Investigation of reaction mechanisms of NO with CO on Pd1/MgO and Pd4/MgO catalysts
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Yin, Zhenfen
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2012
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7 p.
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Investigation of some well known bulk fluid regularities for Lennard–Jones confined fluid in nanoslit pore
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Keshavarzi, Ezat
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2016
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10 p.
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Investigation of structure formation mechanism of a mesoporous ZSM-5 zeolite by mesoscopic simulation
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Ren, Yanqun
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2015
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C |
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artikel
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| 2384 |
Investigation of structure, thermodynamic and surface properties of liquid metals using square well potential
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Mishra, Raj Kumar
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2015
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6 p.
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Investigation of the chromophore binding cavity in the 11-cis acceptable microbial rhodopsin MR
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Mori, Arisa
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2013
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7 p.
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Investigation of the conformational space of hydrophobic-polar heteropolymers by gyration tensor based parameters
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Özyurt, Buket Taşdizen
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Investigation of the stability and the helix-tail interaction of sCT and its various charged mutants based on comparative molecular dynamics simulations
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Alıcı, Hakan
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Investigation of the stability of platinum clusters and the adsorption of nitrogen monoxide: First principles calculations
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Hamad, Bothina
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2014
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7 p.
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Investigation of the structural properties and electron collision excitation dynamics of endohedrally confined atoms
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Investigation of the Structural, Vibrational, Electronic, and optical properties of energetic Nitrogen-Rich azidotetrazolates XCN7 (X = N2H5, NH4, K, Cs)
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Mukherjee, Supratik
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Investigation of the valence-shell excitations of molecular carbon disulfide by high-energy electron scattering
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Nie, Zhi-Wei
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Investigation of triphenylamine-based sensitizer characteristics and adsorption behavior onto ZnTiO3 perovskite (1 0 1) surfaces for dye-sensitized solar cells using first-principle calculation
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Cherifi, Kacem
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| 2393 |
Investigation on adsorption properties of HCN and ClCN blood agents on θ–phosphorene nanosheets – A first–principles insight
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Jyothi, M.S.
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Investigation on electronic and optical properties of Ga-Eu codoped ZnO
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Gao, Wei
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Investigation on electronic properties of functionalized arsenene nanoribbon and nanotubes: A first-principles study
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Nagarajan, V.
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2017
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7 p.
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Investigation on evolution of surface tension of low reactivity mold flux: Molecular dynamics simulation
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Zhao, Aihua
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Investigation on new equiatomic quaternary Heusler compound CoCrIrSi via FP-LAPW calculations
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Hoat, D.M.
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Investigation on optical illumination effect on transport properties and resistive switching of poly crystalline BiFeO3/ITO heterojunction
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Rathod, H.K.
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Investigation on the correlation of stability, reactivity, and structural properties of C/C2-doped neutral and charged Aln (n = 2–7) clusters
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Investigation on the development of Novel PAM structure as high-performance clay inhibitor in HT/HP conditions by using functional groups
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Georges, Matamba Musungayi
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Investigation on the effect of surface orientations on helium behavior using first-principles
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Wen, ShuLong
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Investigation on the interaction and redox kinetics of the ethyl butyrate‑copper oxide system based on ReaxFF research
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Li, Jifan
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Investigation on the interactions between fullerene and β-CD-g-hyperbranched polyglycerol to produce water-soluble fullerene
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Eskandari, Mohammad
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9 p.
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Investigation on the photocatalytic property of direct Z-type van der Waals g-C3N4/AlN heterojunction and its mechanism
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Zhao, Wen-Jing
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Investigations for hydrogen storage applications of XPtH3 (X = Cs, Fr) hydrides: A first principles study
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Bakar, Abu
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Investigations of homologous disaccharides by elastic incoherent neutron scattering and wavelet multiresolution analysis
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Magazù, S.
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6 p.
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| 2407 |
Investigation to the impact of mutual interactions between CdS sensitized TiO2 and integrated Hemoglobin on the catalysis of H2O2 Electro-reduction
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Invited review: Relativistic wave-function based electron correlation methods
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Fleig, Timo
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Ion assisted structural collapse of a single stranded DNA: A molecular dynamics approach
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Ion core switching during photodissociation dynamics via the Rydberg states of XeAr
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Ion dynamics and selectivity of Nav channels from molecular dynamics simulation
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Ion–ion coincidence imaging of dissociative ionization dynamics of formic acid in intense laser fields
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Wang, C.
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Ionisation of H2O by a strong ultrashort XUV pulse: a model within the single active electron approximation
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Galstyan, Alexander
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Ionization dynamics in ionic liquids probed via self-diffusion coefficient measurements
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Mao, Yougang
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Ionization dynamics of small water clusters: Proton transfer rate
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Ionization dynamics of the water trimer: A direct ab initio MD study
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Ion pair formation in the NeAr dimer irradiated by monochromatic soft X-rays
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Ion vs. ion pair receptor: NMR and DFT study of the interaction of Thallium and Cesium ions and ion pairs with meso-octamethylcalix[4]pyrrole
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IR induced photochemistry of glycolaldehyde in nitrogen matrix
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Duvernay, Fabrice
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Irreversible structural changes of recovered hydrogen hydrate transforming from C0 phase to ice XVII
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Irreversible thermodynamic analysis and application for molecular heat engines
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Lucia, Umberto
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IR spectral density of the
υ
S
(
Cl
–
H
→
)
band in gaseous
(
CH
3
)
2
O
…
HCl
complex: Phase decoherence due to the anharmonic coupling theory and the bending mode effects
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Rekik, Najeh
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IR spectroscopy of gaseous fluorocarbon ions: The perfluoroethyl anion
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Isomerization and ionization of N2O4 on model ice and silica surfaces
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Lignell, Hanna
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Isosteric heat of water adsorption and desorption in homoionic alkaline-earth montmorillonites
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Belhocine, M.
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Isotope effects on product polarization and reaction mechanism in the Li+HF(v=0,j=0)→LiF+H reaction
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Isotopic effects in the S1 exited state of anthranilic acid deuterated in various positions in substituent groups. Supersonic-jet LIF spectroscopy and CC2 ab initio study
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×
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Magnetocaloric effect of perovskite manganites La0.7□0.1Ca0.2MnO3
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Marcus model of spontaneous point mutation in DNA
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Markov models and dynamical fingerprints: Unraveling the complexity of molecular kinetics
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Matter and field spectral densities for multidimensional optical response
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Maximum likelihood-based analysis of photon arrival trajectories in single-molecule FRET
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Maximum tunneling velocities in symmetric double well potentials
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MCTDH study on the reactive scattering of the Cl + HD reaction based on the neural-networks potential energy surface
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Mean squared displacement analysis of an-harmonic behaviour in lyophilised proteins
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Measurement and analysis of the infrared absorption spectrum of the radical cation of [34](1,2,4,5)cyclophane: Observation of electron–molecular vibration interaction between two benzene moieties
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Measurement of energy barriers to conformational change in poly-l-glutamic acid by temperature-derivative spectroscopy
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Measurement of intrinsic and laser heating-induced stress in microcrystalline silicon thin films
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Measurements and analyses of the conductivities of probe ions in monohydroxy alcohol liquids
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Measurements of absolute M-subshell X-ray production cross sections of Th by electron impact
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Measuring ultrafast protein folding rates from photon-by-photon analysis of single molecule fluorescence trajectories
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Mechanism of ammonia decomposition on clean and oxygen-covered Cu (111) surface: A DFT study
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Mechanisms of sequential ion-molecule reactions in protonated methanol using mass spectrometry, ab initio methods, and statistical modeling
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Mechanistic and kinetic insights of reduction of indophenol by sodium borohydride: A theoretical study to explore the effect of solvent and counter ion
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Mechanistic and kinetic study on the reaction of Pyrrole (C4H5N) with O(3P)
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Mechanistic insights into osmolyte action in protein stabilization under harsh conditions: N-methylacetamide in glycine betaine–urea mixture
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Mesoporous activated carbon from corn stalk core for lithium ion batteries
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Methane dissociation on Ni(111): Reaction probabilities using direct and initial state selected approaches
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Microscopic derivation of the Keilson–Storer master equation
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Microscopic insights into dynamical heterogeneity in a lane forming colloid
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Microscopic mechanism of CO2 adsorption on M2+ (M = Fe, Ca, Mg)-doped kaolinite (001) surface: DFT calculations
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Microscopic mechanisms of thermal transport at the SiO2-water interface under the influence of wettability: A molecular dynamics study
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Microsolvation of anions by molecules forming CH··X− hydrogen bonds
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Microwave, infrared and Raman spectra, adjusted r
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Microwave, infrared, and Raman spectra, r
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Microwave, infrared, and Raman spectra, structural parameters, vibrational assignments and theoretical calculations of 1,1,3,3-tetrafluoro-1,3-disilacyclopentane
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Microwave, r0 structural parameters, conformational stability and vibrational assignment of cyclopropylcyanosilane
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Missing metallofullerene Yb@C72: A density functional theory survey
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Mixed quantum–classical Liouville simulation of vibrational energy transfer in a model
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Mixing behavior of 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide and 1-Ethyl-3-methylimidazolium tetrafluoroborate binary ionic liquids mixtures
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Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study
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Modeling of the lithium based neutralizer for ITER neutral beam injector
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Modeling spin selectivity in charge transfer across the DNA/Gold interface
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Modelling the non-radiative singlet excited state isomerization of diphenyl-acetylene: A vibronic coupling model
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Modification of optoelectronic properties of conjugated oligomers due to donor/acceptor functionalization: DFT study
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Modifying Poisson equation for near-solute dielectric polarization and solvation free energy
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Modulating the strength of acceptor in D-A-D type hole transport materials for efficient inverted perovskite solar cells
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Modulation of contact types and Schottky barrier in Ti3C2T2/TiSi2N4 (T = O or OH) van der Waals heterostructures by biaxial strain and external electric field
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Molecular double core-hole electron spectroscopy for probing chemical bonds: C60 and chain molecules revisited
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Molecular dynamics and first-principles studies of structural change in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in crystalline state under high pressure: Comparison of hydrogen bond systems of TATB versus 1,3-diamino-2,4,6-trinitrobenzene (DATB)
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Molecular Dynamics and Monte Carlo simulations resolve apparent diffusion rate differences for proteins confined in nanochannels
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Molecular dynamic simulations of anisotropic wetting and embedding on functionalized polypropylene surfaces
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Molecular dynamics in high electric fields
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Molecular dynamics of deformation and fragmentation processes in liquid droplets under pulsed electric field
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Molecular dynamics of solutions of poly-3-octyl-thiophene and functionalized single wall carbon nanotubes studied by neutron scattering
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Molecular dynamics of spin crossover: The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]
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Molecular dynamics of supercooled ionic liquids studied by light scattering and dielectric spectroscopy
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p. 103-110
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Molecular dynamics of the two-stage mechanism of cyclopentadiene dimerization: concerted or stepwise?
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Yang, Zhongyue
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Molecular dynamics on laccase from Trametes versicolor to examine thermal stability induced by salt bridges
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Molecular dynamics simulation and machine learning for predicting hydrogen solubility in water: Effects of temperature, pressure, finite system size and choice of molecular force fields
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Molecular dynamics simulation and NMR investigation of the association of the β-blockers atenolol and propranolol with a chiral molecular micelle
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Molecular dynamics simulation of Couette and Poiseuille Water-Copper nanofluid flows in rough and smooth nanochannels with different roughness configurations
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Molecular dynamics simulation of hydration expansion characteristics of Na-vermiculite
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Molecular dynamics simulation of the coalescence behavior of small carbon clusters at high temperature
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Molecular dynamics simulation of the melting process in Ag27Cu13 core–shell nanoalloy
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Molecular dynamics simulation of the thermosensitivity of the human connexin 26 hemichannel
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Alizadeh, Hadi
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Molecular dynamics simulations and 2D NOESY spectrum study on the different behaviors of glutathione disulfide in different solutions
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Molecular dynamics simulations based on the diffusion interface of solid-phase Ti–Al system
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Molecular dynamics simulations for initial formation process of polycyclic aromatic hydrocarbons in n-hexane and cyclohexane combustion
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Molecular Dynamics simulations of liquid isoquinoline as a function of temperature
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Molecular dynamics simulations of temperature-dependent structures and dynamics of ethylammonium nitrate protic ionic liquid: The role of hydrogen bond
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Molecular dynamics simulations on dissociation of CO2 hydrate in the presence of inhibitor
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Molecular dynamics simulations on water permeation through hourglass-shaped nanopores with varying pore geometry
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Molecular dynamics simulations study of the structure and dynamics of nimodipine confined in an ordered mesoporous silica matrix
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Molecular dynamics simulations suggest conformational and hydration difference between zwitterionic poly (carboxybetaine methacrylate) and poly (ethylene glycol)
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Molecular dynamics simulation study of hydration of uranyl nitrate in supercritical water: Dissecting the effect of uranyl ion concentration from solvent density
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Molecular dynamics simulation study of meso-confined propane in TiO2
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Molecular dynamics simulation study on the isomerization reaction in a solvent with slow structural relaxation
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Molecular dynamics study of ethanol solvated by water on the Pt (111) surface
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Molecular dynamics study of montmorillonite crystalline swelling: Roles of interlayer cation species and water content
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Molecular dynamics study of the effect of sodium and chloride ions on water-surfactant-hydrocarbon interfaces
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Molecular dynamics study of the thermal conductivity in nanofluids
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Molecular dynamics study on the impact of surface nanostructures and interfacial coupling strength on thermal transport at the Cu-water interface
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Molecular geometries and relative stabilities of titanium oxide and gold-titanium oxide clusters
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Molecular hyperpolarizabilities of push–pull chromophores: A comparison between theoretical and experimental results
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Molecular insight into human P-glycoprotein allosteric transition from outward- to inward-facing state
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Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates
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Molecular insights into the dissociation of carbon dioxide hydrates in the presence of an ionic liquid, [BMIM][PF6]
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Molecular interaction and penetration depth in aqueous d-glucose below room temperature: An approach using time domain reflectometry
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Molecular internal dynamics studied by quantum path interferences in high order harmonic generation
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Molecular level insight into the counteraction of trehalose on the activity as well as denaturation of lysozyme induced by guanidinium chloride
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Molecular-level insights into composition-dependent structure, dynamics, and hydrogen bonds of binary ionic liquid mixture from molecular dynamics simulations
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Molecular mechanism of melting of a helical polymer crystal: Role of conformational order, packing and mobility of polymers
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Molecular mobility in Medicago truncatula seed during early stage of germination: Neutron scattering and NMR investigations
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Molecular modeling and rational design of noncovalent halogen⋯oxygen⋯hydrogen motif at the complex interface of EGFR kinase domain with RALT peptide
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Molecular modeling evaluation of the binding effect of five protease inhibitors to COVID-19 main protease
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Molecular modelling of two coordination states of Zn(II) ion at the active site of human carbonic anhydrase II
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Molecular motion in phases II and III of CsHSO4 by static NMR and MAS NMR
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Molecular orbital tomography from multi-channel harmonic emission in N2
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Molecular properties calculated with Gaussian basis sets optimized in molecule’s local environments
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Molecular simulation on the desorption and extraction of methane in the slits with varying surface activity
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Molecular simulations of understanding the Zn2+ ion structure, dynamics and thermodynamic properties in water in ionic liquids
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Molecular simulation study of methane hydrate formation mechanism in NaCl solutions with different concentrations
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Molecular simulation study on the influence of different temperatures and moisture contents on the adsorption characteristics of anthracite
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Molecular strong field ionization and high harmonic generation: A selection of computational illustrations
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Molecular structure and electron accepting-donating capacity of hydroxylated La@
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Molecular structure and properties of MgCa molecule
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Molecular study of an improved Wei energy potential for the halogens and gallium halides
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Molecular thermal transistor: Dimension analysis and mechanism
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Moments analysis of the binding of metal, oxygen and hydrogen atoms to strained Co(0001), Ru(0001) and Os(0001)
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Monitoring bipartite entanglement in hybrid carbon nanotube systems via optical 2D photon-echo spectroscopy
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Monoclinic mC28 carbon: A sp
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Monolayer adsorption of noble gases on graphene
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Monolayer h-BN/C3B lateral heterostructures with promising electronic and optical properties: A first-principles study
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Morphological and photophysical study in hybrid ternary organic nanoparticles blends
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Morphologically controlled synthesis, characterization and application of zinc-aluminum layered double hydroxide nano needles
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Morphological, optical and wettability characterization of honeycomb patterned films based on self-assembling copolymer under thermal annealing
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Morphological transformation of rod-like to pebbles-like CoMoO4 microstructures for energy storage devices
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Morphologic evaluation of some promising A3B porphyrinic type compounds designed for theranostic applications in cancer
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Morphologies of spherical bidisperse polyelectrolyte brushes in the presence of trivalent counterions
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Morphology-controllable gold hierarchically micro/nanostructured arrays prepared by electrodeposition on colloidal monolayer and their structurally related wettability
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Morphology effect of CeO2 on Ni/CeO2 catalysts for selective hydrogenation of cinnamaldehyde
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Morphology engineering of MoS2 nanostructures by controlling MoO3−x concentration using a quasi-closed crucible
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Morphology evolution and degradation of methylammonium lead iodide under accelerated electron beam with energy of 1.8 MeV
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MoS2 composite hydrogel supported by two-dimensional montmorillonite nanosheets for Pb2+ removal from water
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6.2 μm spectrum and 6-dimensional morphed potentials of OC-H2O
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MSSe-N2CO2 (M = Mo, W and N = Zr, Hf) van der Waals heterostructures; A first principles study
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Multicompartment nanoparticles from the self-assembly of mixtures of ABC and AC block copolymers in C-selective solvents
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Multifunctional flower-like WS2 hybrids with carbon nanotube veins and WS2 petals: Its sodium ion storage and hydrogen evolution properties
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Multilayer adsorption of C2H4 and CF4 on graphite: Grand Canonical Monte Carlo simulation
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Multimodal hyperspectral optical microscopy
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Multiphoton reaction of DTTCI observed by femtosecond pump–probe and two-pulse correlation measurements
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Multiple time scale population transfer-dynamics in coupled electronic states
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Multireference configuration interaction study of dichlorocarbene
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Multireference configuration interaction study on the potential energy curves and radiative lifetimes of low-lying excited states of CdH+ cation
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Multireference coupled cluster study of the oxyallyl diradical
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Multi reference studies of gas phase vanadium nitride di- and trications
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Multi-spectroscopic approaches combined with theoretical calculation to explore the intermolecular interaction of telmisartan with bovine serum albumin
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Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions
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Mutual neutralization in collisions of Li+ and F−
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Mutual vibrational quenching in CO+H2 collisions
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β-NaBiF4:Yb3+,Er3+:Novel green synthesis, crystal structure, upconversion luminescence and optical thermometry
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Nanocasting synthesis and highly-improved toluene gas-sensing performance of Co3O4 nanowires with high-valence Sn-doping
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Nanocluster metal films as thermoelectric material for radioisotope mini battery unit
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Nanoparticulate Pt-catalyzed hydrogenation of Yb films: Towards hydrides with higher hydrogen compositions
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Nanopore conductance controlled by pH: A Poisson–Nernst–Planck–Navier–Stokes model with polymer brushes
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Nanosecond dynamics of influenza A/M2TM and an amantadine resistant mutant probed by time-dependent red shifts of a native tryptophan
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Nanotubular TiO2 films sensitized with CdTe quantum dots: Stability and adsorption distribution
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Nanozyme-enhanced enzyme control: Computational strategies for precise and sustained enzymatic activity in tissue engineering
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Natural optical activity of f-f transitions in ErAl3(BO3)4 single crystal
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Natural plant extracts and phytochemicals as solar-cell sensitizers and UV protectors: Experimental and theoretical comparative assessments
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Nature of host–guest interaction of cyclic alcohols in β-Cyclodextrin: A molecular view of its structural features
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Nature of magnetic circular dichroism and absorption spectra of f-f transitions in Na0.4Ho0.6F2.2 single crystal
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Nature of multiple weak interactions between volatile anaesthetic isoflurane and apoferritin: A theoretical study
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Nature of the water specific relaxation in hydrated proteins and aqueous mixtures
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Nb-based double transition metal silicides MAX-phase: A first-principle study
|
Feng, Shiquan
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C |
p.
|
artikel
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| 2744 |
NbCX (X = F, Cl, Br, I) with Highly Anisotropic Optical, Mechanical and Electric Transport Properties
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Zhang, Cheng-gong
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C |
p.
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artikel
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| 2745 |
N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling
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Senthilkumar, Gopal
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p.
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artikel
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| 2746 |
Near-infrared detection and line intensity measurements of H2S with ECDL source based off-axis integrated cavity output spectroscopy
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Kumar, Naveen
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C |
p.
|
artikel
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| 2747 |
Near infrared laser spectroscopy of ScBr: The e3Δ – a3Δ and d3Φ – a3Δ systems
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Xia, Y.
|
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2012
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1-10 |
C |
p. 50-56
7 p.
|
artikel
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| 2748 |
Near UV excited photoluminescence studies of oxyfluoride-phosphosilicate glasses doped with various Dy3+ amounts for natural white light generation
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Meejitpaisan, P.
|
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C |
p.
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artikel
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| 2749 |
Negative hydrogen ion production in fusion dedicated ion sources
|
Bacal, M.
|
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2012
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1-10 |
C |
p. 3-6
4 p.
|
artikel
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| 2750 |
Negative thermal expansion of a disordered native protein
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Santi Swarupini, D.
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C |
p.
|
artikel
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| 2751 |
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential
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Tamagawa, H.
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p.
|
artikel
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| 2752 |
New assignment of 14N NQR spectral lines for tetrazoles derivatives
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Mamadazizov, Sultonazar
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1-10 |
C |
p. 52-60
|
artikel
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| 2753 |
New effect of strong oscillation and anisotropy of electrical conductance in graphene films with vertically aligned carbon nanotubes and monolayer pillared graphene films
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Glukhova, Olga E.
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p.
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artikel
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| 2754 |
New hybrid cluster-continuum model for pKa values calculations: Case study of neurotransmitters’ amino group acidity
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Ristić, Miroslav M.
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1-10 |
C |
p. 55-62
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| 2755 |
New insights in low-energy electron-fullerene interactions
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Msezane, Alfred Z.
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2018
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1-10 |
C |
p. 50-55
|
artikel
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| 2756 |
New insights into the carbon chain structure of alcohol on the combustion of diesel surrogates using ReaxFF molecular dynamics simulations
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Gao, Yanyan
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p.
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New multi-temperature reaction models for CO2 containing mixtures and their applications
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Kosareva, A.
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p.
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| 2758 |
New stable phases of glycine crystals
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Guerra, Doris
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C |
p.
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artikel
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| 2759 |
New trends in atomic and molecular clusters (in honour of Gerardo Delgado-Barrio)
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Villarreal, Pablo
|
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2012
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1-10 |
C |
p. 1-3
3 p.
|
artikel
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| 2760 |
(NH4)2SO4 heterogeneous nucleation and glycerol evaporation of (NH4)2SO4-glycerol system in its dynamic efflorescence process
|
Cai, Chen
|
|
2017
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1-10 |
C |
p. 140-148
9 p.
|
artikel
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| 2761 |
Ni2P/carbon nanotube nanocomposite as host material for high performance lithium-sulfur battery cathode
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Shi, Zhaojiao
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p.
|
artikel
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| 2762 |
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction
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Chen, Hsin-Tsung
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p.
|
artikel
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| 2763 |
Nitrogen-Doped Single-Walled Carbon Nanotubes by Floating-Catalyst CVD Process
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Thurakitseree, Theerapol
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p.
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artikel
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| 2764 |
Nitrogen-rich carbon nitride with heptazine phase controlled by pyrolysis temperature towards photocatalytic U(VI) reduction
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Dang, Zhenhua
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C |
p.
|
artikel
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| 2765 |
NMR contour maps as a new parameter of carboxyl’s OH groups in amino acids recognition: A reason of tRNA–amino acid conjugation
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Monajjemi, Majid
|
|
2014
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1-10 |
C |
p. 1-11
11 p.
|
artikel
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| 2766 |
NMR espectroscopic parameters of HX and Si(Sn)X
4 (X
=H, F, Cl, Br and I) and SnBr4−n
I
n
model compounds
|
Maldonado, Alejandro F.
|
|
2012
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1-10 |
C |
p. 75-81
7 p.
|
artikel
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| 2767 |
NMT – A new individual ion counting method: Comparison to a Faraday cup
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Burton, Michael
|
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2018
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1-10 |
C |
p. 60-65
|
artikel
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| 2768 |
Noble gas cations as Lewis acids: Adduct formation with Lewis bases with high ionization energies
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Valadbeigi, Younes
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C |
p.
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artikel
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| 2769 |
NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited
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Viel, Alexandra
|
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C |
p. 81-90
|
artikel
|
| 2770 |
Noise-and delay-induced phase transitions of the dimer–monomer surface reaction model
|
Zeng, Chunhua
|
|
2012
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1-10 |
C |
p. 1-5
5 p.
|
artikel
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| 2771 |
Noise-driven diamagnetic susceptibility of impurity doped quantum dots: Role of anisotropy, position-dependent effective mass and position-dependent dielectric screening function
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Bera, Aindrila
|
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2016
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1-10 |
C |
p. 36-43
8 p.
|
artikel
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| 2772 |
Nonadiabatic ab initio molecular dynamics of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene
|
Ohta, Ayumi
|
|
2015
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1-10 |
C |
p. 45-53
9 p.
|
artikel
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| 2773 |
Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase
|
Ohta, Ayumi
|
|
2017
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1-10 |
C |
p. 45-59
|
artikel
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| 2774 |
Nonadiabatic conical nodes are near but not at an elliptical conical intersection
|
Foster, Peter W.
|
|
2019
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1-10 |
C |
p. 108-121
|
artikel
|
| 2775 |
Nonadiabatic coupling terms for the GVVPT2 variant of multireference perturbation theory
|
Khait, Yuriy G.
|
|
2012
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1-10 |
C |
p. 88-94
7 p.
|
artikel
|
| 2776 |
Non-adiabatic dynamical studies of the Rb(52P) + H2(X1
Σ
g
+
) → RbH(X1Σ+) + H(2s) reaction based on new diabatic potential energy surfaces
|
Wen, Li
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C |
p.
|
artikel
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| 2777 |
Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches
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Hu, Deping
|
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2015
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1-10 |
C |
p. 95-105
11 p.
|
artikel
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| 2778 |
Nonadiabatic dynamics in the semiclassical Liouville representation: Locality, transformation theory, and the energy budget
|
Martens, Craig C.
|
|
2016
|
1-10 |
C |
p. 60-68
9 p.
|
artikel
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| 2779 |
Nonadiabatic dynamics simulations of photoexcited urocanic acid
|
Tuna, Deniz
|
|
2018
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1-10 |
C |
p. 521-534
|
artikel
|
| 2780 |
Non-adiabatic effects in near-adiabatic mixed-field orientation and alignment
|
Maan, Anjali
|
|
2016
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1-10 |
C |
p. 63-71
9 p.
|
artikel
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| 2781 |
Nonadiabatic electron wavepacket study on symmetry breaking dynamics of the low-lying excited states of cyclic-B4
|
Li, Zhong-wei
|
|
2016
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1-10 |
C |
p. 14-25
12 p.
|
artikel
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| 2782 |
Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states
|
Nelson, Tammie
|
|
2016
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1-10 |
C |
p. 84-90
7 p.
|
artikel
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| 2783 |
Non-adiabatic interactions in H
+
+ C
3
system: An ab initio study
|
Chahal, Pooja
|
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C |
p.
|
artikel
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| 2784 |
Non-adiabatic quantum dynamics studies of the Mg+(3p) + D2 → MgD+ + D reaction
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Mao, Ye
|
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1-10 |
C |
p.
|
artikel
|
| 2785 |
Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(
v
=
4
-
8
,
j
=
0
)
→
H + H2(
v
′
,
j
′
)
|
Kendrick, Brian K.
|
|
2018
|
1-10 |
C |
p. 387-399
|
artikel
|
| 2786 |
Non-adiabatic quantum wavepacket dynamics simulation based on electronic structure calculations using the variational quantum eigensolver
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Hirai, Hirotoshi
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p.
|
artikel
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| 2787 |
Non-adiabatic transitions between first tier ion-pair states of I2 induced by collisions with Ar atoms
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Akopyan, M.E.
|
|
2015
|
1-10 |
C |
p. 3-11
9 p.
|
artikel
|
| 2788 |
Non-adiabatic transitions near accidental degeneracy
3
Σ
+
=
1
Π
in linear triatomic systems
|
Osherov, V.I.
|
|
2018
|
1-10 |
C |
p. 71-76
|
artikel
|
| 2789 |
Non bonded interaction between B
n
N
n
(stator) and
BN
(-,0,+)
B
(rotor) systems: A quantum rotation in IR region
|
Monajjemi, Majid
|
|
2013
|
1-10 |
C |
p. 29-45
17 p.
|
artikel
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| 2790 |
Non-Born–Oppenheimer self-consistent field calculations with cubic scaling
|
Moncada, Félix
|
|
2012
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1-10 |
C |
p. 103-107
5 p.
|
artikel
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| 2791 |
Non-dispersive carrier transport in molecularly doped polymers and the convection–diffusion equation
|
Tyutnev, A.P.
|
|
2015
|
1-10 |
C |
p. 122-128
7 p.
|
artikel
|
| 2792 |
Nondynamical correlation effects in multidimensional potential energy curves of prototypical hydrocarbons
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Karton, Amir
|
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C |
p.
|
artikel
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| 2793 |
Non-enzymatic glucose sensors based on Hexa-peri-hexabenzocoronene: A computational study
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Cao, Yan
|
|
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1-10 |
C |
p.
|
artikel
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| 2794 |
Nonequilibrium dissociation mechanisms in low temperature nitrogen and carbon monoxide plasmas
|
Capitelli, Mario
|
|
2014
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1-10 |
C |
p. 31-36
6 p.
|
artikel
|
| 2795 |
Non-equilibrium kinetics, diffusion and heat transfer in shock heated flows of N2/N and O2/O mixtures
|
Kunova, O.
|
|
2015
|
1-10 |
C |
p. 70-81
12 p.
|
artikel
|
| 2796 |
Non-equilibrium molecular dynamics simulation of thermal conductivity and thermal diffusion of binary mixtures confined in a nanochannel
|
Pourali, Meisam
|
|
2014
|
1-10 |
C |
p. 30-38
9 p.
|
artikel
|
| 2797 |
Nonequilibrium thermodynamic formalism of nonlinear chemical reaction systems with Waage–Guldberg’s law of mass action
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Ge, Hao
|
|
2016
|
1-10 |
C |
p. 241-248
8 p.
|
artikel
|
| 2798 |
Non equilibrium vibrational assisted dissociation and ionization mechanisms in cold CO2 plasmas
|
Pietanza, L.D.
|
|
2016
|
1-10 |
C |
p. 44-52
9 p.
|
artikel
|
| 2799 |
Nongeminate radiative recombination of free charges in cation-exchanged PbS quantum dot films
|
Marshall, Ashley R.
|
|
2016
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1-10 |
C |
p. 75-80
|
artikel
|
| 2800 |
NO
+
NH
3
reaction over polycrystalline Pt: Numerical analysis of spatio-temporal data and evidence of non-linear behavior
|
Rafti
, M.
|
|
2013
|
1-10 |
C |
p. 56-63
8 p.
|
artikel
|
| 2801 |
Nonlinear absorption spectra of ethidium and ethidium homodimer
|
Olesiak-Banska, Joanna
|
|
2012
|
1-10 |
C |
p. 33-35
3 p.
|
artikel
|
| 2802 |
Non-linear vibrational modes in biomolecules: A periodic orbits description
|
Kampanarakis, Alexandros
|
|
2012
|
1-10 |
C |
p. 258-263
6 p.
|
artikel
|
| 2803 |
Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction
|
Hughes, Keith H.
|
|
2014
|
1-10 |
C |
p. 111-118
8 p.
|
artikel
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| 2804 |
Non-monotonic dependence of reaction rate on rate constants: Role of time-averaging
|
Banerjee, Kinshuk
|
|
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1-10 |
C |
p.
|
artikel
|
| 2805 |
N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders
|
Armenise, I.
|
|
2015
|
1-10 |
C |
p. 30-46
|
artikel
|
| 2806 |
Non-radiative relaxation and nonlinear properties of YVO4:Yb3+, Er3+ upconversion nanoparticles
|
Nikiforov, Victor G.
|
|
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1-10 |
C |
p.
|
artikel
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| 2807 |
Nonresonant multiphoton ionization of xenon atoms by femtosecond laser pulses
|
Zhang, Linlin
|
|
2019
|
1-10 |
C |
p. 52-56
|
artikel
|
| 2808 |
Nonvolatile resistive switching memory behavior of the TiOx-based memristor
|
Elshekh, Hosameldeen
|
|
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1-10 |
C |
p.
|
artikel
|
| 2809 |
Normal modes for probing the local solvation environment of nitrate anion during step wise hydration: A theoretical study
|
Pathak, Arup Kumar
|
|
2012
|
1-10 |
C |
p. 86-92
7 p.
|
artikel
|
| 2810 |
N + O2(v) collisions: reactive, inelastic and dissociation rates for state-to-state vibrational kinetic models
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Armenise, I.
|
|
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C |
p.
|
artikel
|
| 2811 |
Novel Ag2CrO4/Bi2O2CO3 heterojunction: Simple preparation, wide visible-light absorption band and excellent photocatalytic activity
|
Fan, Hongxia
|
|
2019
|
1-10 |
C |
p. 60-66
|
artikel
|
| 2812 |
Novel aspects of the Jahn–Teller effect in molecular and solid-state systems
|
Ernst, Wolfgang E.
|
|
2015
|
1-10 |
C |
p. 1-
1 p.
|
artikel
|
| 2813 |
Novel electrolytes based on mixtures of dimethyl sulfoxide task specific zwitterionic ionic liquid and lithium salts: Synthesis and conductivity studies
|
Nuevo, Daniel
|
|
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1-10 |
C |
p.
|
artikel
|
| 2814 |
Novel linear/nonlinear dependence between the Viscosity Arrhenius parameters correlation in Newtonian liquids
|
Hamdi, Ridha
|
|
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1-10 |
C |
p.
|
artikel
|
| 2815 |
Novel proton exchange membranes based on sulfonated poly (ether-ether-ketone)/phosphonic acid-functionalized siloxane
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Zhang, Lin
|
|
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1-10 |
C |
p.
|
artikel
|
| 2816 |
Novel synthesis and study of nonlinear absorption and surface-enhanced Raman scattering of carbon nanotubes decorated with silver nanoparticles
|
Saad, Nabil A.
|
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C |
p.
|
artikel
|
| 2817 |
Nuclear interference effect in the photodetachment dynamics of Cl2
−
|
Wang, De-hua
|
|
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C |
p.
|
artikel
|
| 2818 |
Nuclear quantum effects in chemical reactions via higher-order path-integral calculations
|
Engel, Hamutal
|
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1-10 |
C |
p. 95-101
|
artikel
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| 2819 |
Nuclear quantum effects in graphane
|
Herrero, Carlos P.
|
|
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C |
p.
|
artikel
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| 2820 |
Nuclear size effects in rotational spectra: A tale with a twist
|
Knecht, Stefan
|
|
2012
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1-10 |
C |
p. 103-112
10 p.
|
artikel
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| 2821 |
Nuclear wavepackets along quantum paths in nonadiabatic electron wavepacket dynamics
|
Takatsuka, Kazuo
|
|
2018
|
1-10 |
C |
p. 52-59
|
artikel
|
| 2822 |
Nucleation and cavitation in parahydrogen
|
Pi, Martí
|
|
2012
|
1-10 |
C |
p. 213-217
5 p.
|
artikel
|
| 2823 |
Numerical analysis of the photo-injection time-of-flight curves in molecularly doped polymers
|
Tyutnev, A.P.
|
|
2018
|
1-10 |
C |
p. 65-70
|
artikel
|
| 2824 |
Numerical simulation of electroosmotic flow in rough microchannels using the lattice Poisson-Nernst-Planck methods
|
Kamali, Reza
|
|
2018
|
1-10 |
C |
p. 1-9
|
artikel
|
| 2825 |
Numerical study on optoelectronic properties of alkaline-earth metal doped g-C3N4
|
Guo, Bin
|
|
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C |
p.
|
artikel
|
| 2826 |
Obituary: Robin Hochstrasser (1931–2013)
|
|
|
2013
|
1-10 |
C |
p. 62-
1 p.
|
artikel
|
| 2827 |
Observation by optical second harmonic generation of the mean tilt angle of cyanine dyes during compression with a phase transition in a Langmuir-Blodgett trough
|
Miyauchi, Y.
|
|
2019
|
1-10 |
C |
p. 85-90
|
artikel
|
| 2828 |
Observation of hole doping of metallic carbon nanotubes contained in unsorted species by Raman spectroscopy
|
Kurnosov, Nikita
|
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C |
p.
|
artikel
|
| 2829 |
Observation of hydrogen-ordered cubic ice thin films on the surface of ice Ic nanocrystals upon coarsening
|
Kouchi, Akira
|
|
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1-10 |
C |
p.
|
artikel
|
| 2830 |
Observation of strong electron-phonon interaction in polymeric diluted organic semiconductor
|
Sharma, Tejasvini
|
|
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1-10 |
C |
p.
|
artikel
|
| 2831 |
Observation of the C2H radical using (1+2) REMPI via the
B
̃
2
A
′
←
X
̃
2
Σ
+
transition
|
Limbu, Tej B.
|
|
2016
|
1-10 |
C |
p. 91-98
8 p.
|
artikel
|
| 2832 |
Observation of the relaxation of the excited core-hole states in solids prior to the core-hole decay by the coincidence photoelectron spectroscopy
|
Ohno, Masahide
|
|
2013
|
1-10 |
C |
p. 28-34
7 p.
|
artikel
|
| 2833 |
Observing the structural variations on binary complex vesicle surfaces and the influence on molecular transportation
|
Ruan, Yundan
|
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C |
p.
|
artikel
|
| 2834 |
Off-center instability of Nb5+ in KNbO3 under ambient pressure
|
Polinger, Victor
|
|
2015
|
1-10 |
C |
p. 72-80
9 p.
|
artikel
|
| 2835 |
Off-centre motion in doped cubic oxides: A general view on the instability
|
Aramburu, J.A.
|
|
2015
|
1-10 |
C |
p. 83-89
7 p.
|
artikel
|
| 2836 |
Off-stoichiometric defect clustering in irradiated oxides
|
Khalil, Sarah
|
|
2017
|
1-10 |
C |
p. 1-10
|
artikel
|
| 2837 |
OH formation dynamics in 193nm photolysis of 2-methoxyethanol: A laser induced fluorescence study
|
SenGupta, Sumana
|
|
2014
|
1-10 |
C |
p. 8-16
9 p.
|
artikel
|
| 2838 |
On a chlorophyll-caroteinoid coupling in LHCII
|
Maity, Sayan
|
|
2019
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1-10 |
C |
p.
|
artikel
|
| 2839 |
On different contributions to the heat flux and diffusion in non-equilibrium flows
|
Armenise, I.
|
|
2014
|
1-10 |
C |
p. 90-104
15 p.
|
artikel
|
| 2840 |
One pot synthesis of 1T@2H-MoS2/SnS2 heterojunction as a photocatalyst with excellent visible light response due to multiphase synergistic effect
|
Chen, Changzhao
|
|
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1-10 |
C |
p.
|
artikel
|
| 2841 |
One-step hydrothermal synthesis of SnO2-MoS2 composite heterostructure for improved visible light photocatalytic performance
|
Ni, Xiao
|
|
2019
|
1-10 |
C |
p.
|
artikel
|
| 2842 |
One-step synthesis of Ag-loaded Co3O4 as an efficient catalyst for the reduction of p-nitrophenol
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Zheng, Lin
|
|
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1-10 |
C |
p.
|
artikel
|
| 2843 |
One-step synthesis of S-doped g-C3N4 nanosheets for improved visible-light photocatalytic hydrogen evolution
|
Guo, Hui
|
|
|
1-10 |
C |
p.
|
artikel
|
| 2844 |
On H-dynamics of supercooled water confined in nanoporous silica
|
Finkelstein, Y.
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2019
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1-10 |
C |
p. 83-86
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artikel
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| 2845 |
ONIOM studies on thermally activated delayed fluorescence of copper(I) dimers in crystal
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Gao, Yuan-Jun
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2018
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1-10 |
C |
p. 692-703
|
artikel
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| 2846 |
On matching the magnetic torque exerted by a rotating magnetic field to the torsional stiffness of braided DNA molecules for torque estimations
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Martínez-Santiago, Carlos J.
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2019
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1-10 |
C |
p. 74-84
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On stochastic models of chemical reactions
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Vadillo, Fernando
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p.
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| 2848 |
On the absence of resonance in the valence band photoemission at L2 resonance edge and the delayed onset of the normal Auger-decay
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Ohno
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2012
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1-10 |
C |
p. 124-129
6 p.
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On the accuracy of the noninteracting electron approximation for vibrationally coupled electron transport
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Wang, Haobin
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2016
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1-10 |
C |
p. 117-123
7 p.
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artikel
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On the activation of σ-bonds by electric fields: A Valence Bond perspective
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Rincón, Luis
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2016
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1-10 |
C |
p. 1-7
7 p.
|
artikel
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| 2851 |
On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory
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Evangelista, Francesco A.
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2012
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1-10 |
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p. 27-35
9 p.
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artikel
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| 2852 |
On the charge mobility in disordered organics from photo-CELIV measurements
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Khan, M.D.
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p.
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artikel
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| 2853 |
On the complexity of the 1,3-dithiole-2-thione chromophore. UV-Vis polarization spectroscopy and theoretical calculations
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Visby, Kristin
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p.
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| 2854 |
On the computations of decay widths of Fano resonances
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Miteva, T.
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2017
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1-10 |
C |
p. 208-215
|
artikel
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| 2855 |
On the crystallographic accuracy of structure prediction by implicit water models: Tests for cyclic peptides
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Goldtzvik, Yonathan
|
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2013
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1-10 |
C |
p. 168-172
5 p.
|
artikel
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| 2856 |
On the development of the exact two-component relativistic method for calculating indirect NMR spin-spin coupling constants
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Yoshizawa, Terutaka
|
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2019
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1-10 |
C |
p. 112-122
|
artikel
|
| 2857 |
On the directional character of orbital compression: A model study of the electric properties of LiH–(He)
n
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Chołuj, Marta
|
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2015
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1-10 |
C |
p. 24-30
7 p.
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artikel
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| 2858 |
On the dynamics of the lyophobic colloids
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Apostol, M.
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p.
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artikel
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| 2859 |
On the electric dipole moments of small sodium clusters from different theoretical approaches
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Aguado, Andrés
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2012
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1-10 |
C |
p. 252-257
6 p.
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artikel
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On the first electronic transitions in molecular spectra of conjugated diphenylpolyenes: A reappraisal
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Catalán, Javier
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2019
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C |
p.
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artikel
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| 2861 |
On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra
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Begušić, Tomislav
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2018
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1-10 |
C |
p. 152-163
|
artikel
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| 2862 |
On-the-fly molecular dynamics study of the excited-state branching reaction of α-methyl-cis-stilbene
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Tsutsumi, Takuro
|
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2018
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1-10 |
C |
p. 564-571
|
artikel
|
| 2863 |
On the formation of niacin (vitamin B3) and pyridine carboxylic acids in interstellar model ices
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McMurtry, Brandon M.
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2016
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1-10 |
C |
p. 173-184
12 p.
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artikel
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| 2864 |
On the free radical redox chemistry of 5,6-dihydroxyindole
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Mostert, A. Bernardus
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p.
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artikel
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| 2865 |
On the hydrogen bonding between N-methylformamide and acetone and tetrahydrofuran
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Almeida, Glauco G.
|
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2014
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1-10 |
C |
p. 25-29
5 p.
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artikel
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| 2866 |
On the hydrophobic effect in water–alcohol mixtures
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Catalán, Javier
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2019
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1-10 |
C |
p.
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artikel
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| 2867 |
On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study
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Shao, Qiang
|
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2014
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1-10 |
C |
p. 38-46
9 p.
|
artikel
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| 2868 |
On the infrared absorption spectrum of the hydrated hydroxide (
H
3
O
2
-
) cluster anion
|
Peláez, Daniel
|
|
2017
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1-10 |
C |
p. 100-105
|
artikel
|
| 2869 |
On the Jahn–Teller effect in the
X
∼
2
E
electronic ground state of CH3F+
|
Sarkar, Rudraditya
|
|
2017
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1-10 |
C |
p. 39-51
|
artikel
|
| 2870 |
On the kinetics and thermodynamics of excitons at the surface of semiconductor nanocrystals: Are there surface excitons?
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Kambhampati, Patanjali
|
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2015
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1-10 |
C |
p. 92-107
|
artikel
|
| 2871 |
On the mass independent isotope fractionation in ozone
|
Reinhardt, Peter
|
|
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1-10 |
C |
p. 287-294
|
artikel
|
| 2872 |
On the microstructure of organic solutions of mono-carboxylic acids: Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations
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Eremin, Roman A.
|
|
2015
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1-10 |
C |
p. 1-10
10 p.
|
artikel
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| 2873 |
On the nature of hydrogen bonding between the phosphatidylcholine head group and water and dimethylsulfoxide
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Dabkowska
, Aleksandra P.
|
|
2013
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1-10 |
C |
p. 31-36
6 p.
|
artikel
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| 2874 |
On the non-Gaussian corrections in the self dynamics of semi-quantum fluids
|
Colognesi, D.
|
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2015
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1-10 |
C |
p. 57-64
|
artikel
|
| 2875 |
On the nonlinear electrical properties of molecules in confined spaces – From cylindrical harmonic potential to carbon nanotube cages
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Kozłowska, Justyna
|
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2014
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1-10 |
C |
p. 19-28
10 p.
|
artikel
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| 2876 |
On the origin of enhanced electrochemical behavior of oxidized activated carbon
|
Niu, Rui
|
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2016
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1-10 |
C |
p. 54-60
7 p.
|
artikel
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| 2877 |
On the performance of local density approximation in describing the adsorption of electron donating/accepting molecules on graphene
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Wang, Yixuan
|
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2012
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1-10 |
C |
p. 78-85
8 p.
|
artikel
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| 2878 |
On the photostability of the disulfide bond: An electronic or a structural property?
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Stephansen, Anne B.
|
|
2014
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1-10 |
C |
p. 77-80
4 p.
|
artikel
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| 2879 |
On the physics of ultrashort single-electron pulses for time-resolved microscopy and diffraction
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Baum, Peter
|
|
2013
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1-10 |
C |
p. 55-61
7 p.
|
artikel
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| 2880 |
On the possibility of magnetic ordering (TC(N)) induced by a surface exchange interaction in an Ising nanoparticle with TC(N) > TC(B), where TC(B) is a transition temperature in the corresponding bulk system
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Kaneyoshi, T.
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p.
|
artikel
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| 2881 |
On the ratio of the shear viscosity to the density of entropy of the rare gases and
H
2
,
N
2
,
CH
4
, and
CF
4
|
Hohm, U.
|
|
2014
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1-10 |
C |
p. 39-42
4 p.
|
artikel
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| 2882 |
On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules
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Pirani, F.
|
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2012
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1-10 |
C |
p. 176-185
10 p.
|
artikel
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| 2883 |
On the role of solvent effects on the electronic transitions in Fe(II) and Ru(II) complexes
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Saureu, Sergi
|
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2014
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1-10 |
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p. 59-66
8 p.
|
artikel
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| 2884 |
On the sensitivity of pristine and alkaline earth metal-decorated porphyrin-like porous C24N24 fullerenes toward dichlorosilane toxic gas: A DFT study
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Ibrahim, Mahmoud A.A.
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p.
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artikel
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| 2885 |
On the solvation of hydronium by carbon dioxide: Structural and infrared spectroscopic study of (H3O+)(CO2)
n
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Yang, Jianpeng
|
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2018
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1-10 |
C |
p. 1-7
|
artikel
|
| 2886 |
On the stability and dynamics of (sulfuric acid)(ammonia) and (sulfuric acid)(dimethylamine) clusters: A first-principles molecular dynamics investigation
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Loukonen, V.
|
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2014
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1-10 |
C |
p. 164-174
11 p.
|
artikel
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| 2887 |
On the structure and reactivity of small iron clusters with benzene, [Fe
n
–C6H6]0,+,−, n
⩽7: A theoretical study
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Valencia, Israel
|
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2016
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1-10 |
C |
p. 46-60
15 p.
|
artikel
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| 2888 |
On the theoretical description of nuclear quadrupole coupling in Π states of small molecules
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Fišer, J.
|
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2013
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1-10 |
C |
p. 126-133
8 p.
|
artikel
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| 2889 |
On the time-dependent calculation of angular averaged vibronic absorption spectra with an application to molecular aggregates
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Brüning, Christoph
|
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2017
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1-10 |
C |
p. 64-68
|
artikel
|
| 2890 |
On the ultrafast charge migration dynamics in isolated ionized halogen, chalcogen, pnicogen, and tetrel bonded clusters
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Chandra, Sankhabrata
|
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2016
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1-10 |
C |
p. 61-71
11 p.
|
artikel
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| 2891 |
On the unusual IR spectra of the acetic acid–trimethylamine complex in low temperature matrices
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Ratajczak, Henryk
|
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2014
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1-10 |
C |
p. 17-21
5 p.
|
artikel
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| 2892 |
On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: para-Nitroaniline as a test case
|
Pozzi, C. Gustavo
|
|
2013
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1-10 |
C |
p. 85-91
7 p.
|
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| 2893 |
O2 on Ag(110): A puzzle for exchange-correlation functionals
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Lončarić, Ivor
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p.
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artikel
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| 2894 |
Opportunities for sub-laser-cycle spectroscopy in condensed phase
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Ivanov
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|
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2013
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C |
p. 3-9
7 p.
|
artikel
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| 2895 |
Optical absorptions of a negatively charged exciton in quantum dots
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Xie, Wenfang
|
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2012
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C |
p. 69-74
6 p.
|
artikel
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| 2896 |
Optical and luminescence characteristics of europium doped barium lithium fluoroborate glasses
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Mariselvam, K.
|
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2019
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C |
p.
|
artikel
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| 2897 |
Optical and nonlinear optical properties of rippled C84 derivatives comprising cyclically fused nonbenzenoid rings
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Ma, Cheng
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C |
p.
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artikel
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| 2898 |
Optical and structural properties of single source precursor based pure and Cu-doped antimony sulphide thin films by physical vapour deposition assisted technique
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Majid, Sara
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p.
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| 2899 |
Optical and THz signatures of sub-cycle tunneling dynamics
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Balciunas, T.
|
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2013
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C |
p. 92-99
8 p.
|
artikel
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| 2900 |
Optical and transport properties of single crystal rubrene: A theoretical study
|
Chen, Lipeng
|
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2016
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1-10 |
C |
p. 198-205
8 p.
|
artikel
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| 2901 |
Optical cooling at the optimal SPR angle of a glass–ITO–CdSe/ZnS(QDs) interface
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Vargas-Moreno, Monserrat
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p.
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artikel
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| 2902 |
Optical nonlinearity and piezoelectricity in 2,4,6-trimethylpyridinium perchlorate
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Wojtaś, M.
|
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2014
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C |
p. 59-65
7 p.
|
artikel
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| 2903 |
Optical peak gain in a PbSe/CdSe core-shell quantum dot in the presence of magnetic field for mid-infrared laser applications
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Saravanamoorthy, S.N.
|
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2017
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C |
p. 1-6
6 p.
|
artikel
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| 2904 |
Optical population of gerade and ungerade iodine ion-pair states via MI2 vdW complexes of valence states correlating with the third dissociation limit, M=I2, Xe
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Lukashov, S.S.
|
|
2012
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p. 122-129
8 p.
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artikel
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| 2905 |
Optical properties of Meloxicam in the far-infrared spectral region
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Aytekin, Yusuf Samet
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C |
p. 36-43
|
artikel
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| 2906 |
Optical spectroscopy and system–bath interactions in molecular aggregates with full configuration interaction Frenkel exciton model
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Seibt, Joachim
|
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2016
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1-10 |
C |
p. 218-230
13 p.
|
artikel
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| 2907 |
Optical techniques for probing the excited state dynamics of quantum dot solids
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Moroz, P.
|
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2016
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1-10 |
C |
p. 59-68
|
artikel
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| 2908 |
Optical transparency and electrical conductivity of intermediate filaments in Müller cells and single-wall carbon nanotubes
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Khmelinskii, Igor
|
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2019
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1-10 |
C |
p. 6-20
|
artikel
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| 2909 |
Optimal control of the inversion of two spins in Nuclear Magnetic Resonance
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Assémat
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|
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2012
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1-10 |
C |
p. 71-75
5 p.
|
artikel
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| 2910 |
Optimization of electrolyte flow and vanadium ions conversion by utilizing variable porosity electrodes in vanadium redox flow batteries
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Chen, Wei
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| 2911 |
Optimization of NaBiS2 nanoribbons for photocatalytic application
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Ali, Ahsan
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p.
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| 2912 |
Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach
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Manthe, Uwe
|
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2018
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1-10 |
C |
p. 279-286
|
artikel
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| 2913 |
Optimizing sonication parameters for dispersion of single-walled carbon nanotubes
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Yu, Haibo
|
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2012
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1-10 |
C |
p. 11-16
6 p.
|
artikel
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| 2914 |
Orientation determination of interfacial bent α-helical structures using Sum Frequency Generation vibrational spectroscopy
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Nguyen, Khoi Tan
|
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2015
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1-10 |
C |
p. 15-21
7 p.
|
artikel
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| 2915 |
Orientation distribution function and order parameters of oriented spin probe as determined by EPR spectroscopy
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Vorobiev, Andrey Kh.
|
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2012
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1-10 |
C |
p. 61-73
13 p.
|
artikel
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| 2916 |
Origin of equilibrium charges in poly(3-hexylthiophene):[6,6]-phenyl-C61-butyric acid methyl ester solar cell devices
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Nyman, Mathias
|
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2012
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1-10 |
C |
p. 60-63
4 p.
|
artikel
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| 2917 |
Origin of poor photovoltaic performance of bis(tetracyanoantrathiophene) non-fullerene acceptor
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Kobeleva, E.S.
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p.
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| 2918 |
Origin of the large anharmonicity in the phonon modes of LiBH4
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Gremaud, R.
|
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2013
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1-10 |
C |
p. 22-29
8 p.
|
artikel
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| 2919 |
Origin of the π-stacking induced shifts in absorption spectral bands of the green fluorescent protein chromophore
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Khrenova, Maria G.
|
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2019
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1-10 |
C |
p. 32-38
|
artikel
|
| 2920 |
Oscillator strengths and cross sections of the valence shell excitations in nitrous oxide studied by high-energy electron scattering
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Chen, Jin-Feng
|
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p.
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| 2921 |
Outer-shell double photoionization of CH2Cl2
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Alcantara, K.F.
|
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2014
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1-10 |
C |
p. 1-4
4 p.
|
artikel
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| 2922 |
Oxidation reactions of carbaryl in aqueous solutions
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Nair, Sreekanth R.
|
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| 2923 |
Parametric projection operator technique for second order non-linear response
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Olšina, Jan
|
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2012
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C |
p. 103-115
13 p.
|
artikel
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| 2924 |
Partial dissociative emission cross sections and product state distributions of the resulting photofragments
|
Picconi, David
|
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2016
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1-10 |
C |
p. 231-236
6 p.
|
artikel
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| 2925 |
Particles aggregation and fragmentation — A Monte Carlo study
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Zirrahi, Mohsen
|
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2019
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1-10 |
C |
p. 6-12
|
artikel
|
| 2926 |
Particles dispersed in a dilute gas. II. From the Langevin equation to a more general kinetic approach
|
Ferrari, Leonardo
|
|
2014
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1-10 |
C |
p. 144-155
12 p.
|
artikel
|
| 2927 |
Patch clamp data driven stochastic modeling and simulation of hTREK1 potassium ion channel gating
|
Metri, Vishal
|
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1-10 |
C |
p. 182-190
|
artikel
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| 2928 |
Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl−(H2O)1–4
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Wang, Qi
|
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2013
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1-10 |
C |
p. 229-236
8 p.
|
artikel
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| 2929 |
Path integral Monte Carlo study of hydrogen tunneling effect on dielectric properties of molecular crystal 5-Bromo-9-hydroxyphenalenone
|
Otaki, Hiroki
|
|
2015
|
1-10 |
C |
p. 118-126
|
artikel
|
| 2930 |
Path integral Monte Carlo with the Takahashi–Imada approximation for the temperature dependence of the equilibrium constant
|
Buchowiecki, Marcin
|
|
2014
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1-10 |
C |
p. 1-4
4 p.
|
artikel
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| 2931 |
Path-integral simulation of ice VII: Pressure and temperature effects
|
Herrero, Carlos P.
|
|
2015
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1-10 |
C |
p. 125-136
12 p.
|
artikel
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| 2932 |
Peculiarities of the small-angle scattering of laser radiation by critical CO2
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Chaikina, Ju. A.
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p.
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artikel
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| 2933 |
Pentagonal bipyramid-shaped REGe6
− (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments
|
Qin, Lan-Xin
|
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artikel
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| 2934 |
Peptide-polymer conjugate material: Understanding its conformational preferences as a function of the degree of solvation
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Triguero, Jordi
|
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2019
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1-10 |
C |
p. 163-170
|
artikel
|
| 2935 |
Percolation model of La0.67−
x
Y
x
Ba0.23Ca0.1MnO3
(
0
⩽
x
⩽
0.15
)
composites
|
Abassi, Mounira
|
|
2014
|
1-10 |
C |
p. 40-45
6 p.
|
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| 2936 |
Performance analysis of activation functions in molecular property prediction using Message Passing Graph Neural Networks
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Chanana, Garima
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p.
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artikel
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| 2937 |
Performance and sensitivity mechanism of the 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB)
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Yuan, Wen-Shuo
|
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| 2938 |
Performance of Schottky diode of structured FTO/TiO2/Al employing hydrogen fluoride treated TiO2: Qualitative and quantitative analysis
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Sk, Ramjan
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| 2939 |
Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties
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Kulichenko, Maksim
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| 2940 |
Perspective on sum frequency generation spectroscopy of ice surfaces and interfaces
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Yamaguchi, Shoichi
|
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2019
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1-10 |
C |
p. 199-210
|
artikel
|
| 2941 |
Phase behavior in quaternary ammonium ionic liquid-propanol solutions: Hydrophobicity, molecular conformations, and isomer effects
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Abe, Hiroshi
|
|
2017
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1-10 |
C |
p. 136-142
7 p.
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| 2942 |
Phase equilibria and structure of inhomogeneous logarithmic fluids: An atomistic simulation study
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Lasich, Madison
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| 2943 |
Phase equilibria in a microheterogeneous liquid–gas system: Gibbs capillary model
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Baidakov, V.G.
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2019
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C |
p.
|
artikel
|
| 2944 |
Phase equilibria in the (NH4)2SO4 – Rb2SO4 – H2SO4 – H2O system
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Timakov, I.S.
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p.
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Phase-space wavepacket dynamics of internal conversion via conical intersection: Multi-state quantum Fokker-Planck equation approach
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Phase stability and comparative systemic analysis of Cs2AlAgI6 for optical and thermoelectric applications within DFT framework
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Phase-transformation of hexagonal Cu2S microplates to nanoparticle-confined Cu2O microplates at low temperatures and their electro-catalytic property for methanol oxidation
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Phase transition and NH3 dynamics in [Ni(NH3)4](ReO4)2 studied by infrared absorption, X-ray powder diffraction and neutron scattering methods
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Phase transition in an 1D interacting dimers: An exact and simulational study
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Phase transitions in [Co(NH3)6](ClO4)3 investigated by neutron scattering methods
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Phasor plots of luminescence decay functions
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pH-dependent helix folding dynamics of poly-glutamic acid
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9 p.
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Phenylacetylene dimer: Ab initio and DFT study
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Patwari, G. Naresh
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6 p.
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Phenyl galactopyranosides – 13C CPMAS NMR and conformational analysis using genetic algorithm
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p. 43-50
8 p.
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Phenyl glycosides – Solid-state NMR, X-ray diffraction and conformational analysis using genetic algorithm
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Wałejko, Piotr
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2019
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p. 126-136
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pH-jump induced α-helix folding of poly-l-glutamic acid
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Donten, Mateusz L.
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2013
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p. 124-130
7 p.
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Phosphorescence quantum yield determination with time-gated fluorimeter and Tb(III)-acetylacetonate as luminescence reference
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Penzkofer, A.
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2013
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p. 173-178
6 p.
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Photo- and autoionization processes of superexcited iodine atoms in MPI of CH3I and HI
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Photocarrier dynamics near V-shaped pits in InxGa1−xN/GaN multiple quantum wells
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Shin, Taeho
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2014
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1-10 |
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p. 51-54
4 p.
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artikel
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| 2960 |
Photocatalytic degradation of phenol and polycyclic aromatic hydrocarbons in water by novel acid soluble collagen-polyvinylpyrrolidone polymer embedded in Nitrogen-TiO2
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Amakiri, Kingsley Tamunokuro
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Photocatalytic water splitting with acridine dyes: Guidelines from computational chemistry
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Liu, Xiaojun
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2016
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C |
p. 78-85
8 p.
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Photocathode and optical properties of two types tetragonal siligraphene (t-Si3C5)
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Photochemical and photophysical properties of cis-stilbene molecule by electronic structure calculations and nonadiabatic surface-hopping dynamics simulations
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Liu, Yan
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| 2964 |
Photochemical dynamics of a trimethyl-phosphine derivatized [FeFe]-hydrogenase model compound
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Meyer, Rachel L.
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p. 135-145
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| 2965 |
Photochemical reaction mechanisms of 4,5-dimethoxy-2-nitrobenzyl acetate analysed by a sub-10 fs near-ultraviolet pulse laser
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Hashimoto, Sena
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2019
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1-10 |
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p. 70-76
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| 2966 |
Photochemistry of micro-solvated benzonitrile complexes with water/ammonia bordering on the formation of icy grains
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| 2967 |
Photodetachment spectroscopy of carbon doped anionic boron cluster,
CB
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: A theoretical study
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Sarkar, Rudraditya
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2018
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1-10 |
C |
p. 679-691
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| 2968 |
Photodissociation dynamics of 2-chloro-6-nitrotoluene and nitrocyclopentane in gas phase: Laser-induced fluorescence detection of OH
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Kawade, Monali N.
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2014
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p. 123-132
10 p.
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| 2969 |
Photodissociation of N2O: Temperature dependence
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Schinke, R.
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4 p.
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| 2970 |
Photo-dynamics and thermal behavior of the BLUF domain containing adenylate cyclase NgPAC2 from the amoeboflagellate Naegleria gruberi NEG-M strain
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Penzkofer, A.
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2013
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1-10 |
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p. 96-108
13 p.
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| 2971 |
Photo-dynamics of the lyophilized photo-activated adenylate cyclase NgPAC2 from the amoeboflagellate Naegleria gruberi NEG-M strain
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Penzkofer, A.
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2013
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1-10 |
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p. 192-201
10 p.
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| 2972 |
Photoelectrochemical study of hydrothermally grown vertically aligned rutile TiO2 nanorods
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Debnath, Kamalesh
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| 2973 |
Photoelectron circular dichroism of isopropanolamine
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Catone, D.
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2017
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1-10 |
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p. 294-302
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| 2974 |
Photoelectron spectra of thulium atoms encapsulated C82 fullerene, Tm2@C82 (III) and Tm2C2@C82 (III)
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Miyazaki, Takafumi
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2014
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p. 47-50
4 p.
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| 2975 |
Photoelectron spectroscopy investigation of the temperature-induced deprotonation and substrate-mediated hydrogen transfer in a hydroxyphenyl-substituted porphyrin
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Smykalla, Lars
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p. 39-45
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| 2976 |
Photoelectron spectroscopy studies of PTCDI on Sn/Si(111)-
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3
×
2
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Emanuelsson, C.
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| 2977 |
Photoemission study on double-decker type bis(phthalocyaninato)tin(IV) and its complexes
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Honda, Teruyuki
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2012
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p. 110-114
5 p.
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| 2978 |
Photoexcitation of 2-bromo-2-chloro-1,1,1-trifluoroethane (halothane) to repulsive surface nσ∗(C–Br) at 234 nm: Dynamics of C–Br and C–Cl bond rupture
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Saha, Ankur
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2013
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p. 1-10
10 p.
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| 2979 |
Photoexcitation of oxazine 4 dye in aqueous solution: TD-DFT study
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Kostjukov, Victor V.
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| 2980 |
Photofragment angular momentum polarization in the photolysis of symmetric top molecules: Production, detection, and rotational depolarization
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Shternin, Peter S.
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2012
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p. 162-171
10 p.
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| 2981 |
Photofunctional organic nanostructures of merocyanine dye fabricated via co-ion-assisted ion association: Morphology transformation from nanospheres to nanofibrils
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Yokoi, Yuma
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Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer
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Fu, Xi
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| 2983 |
Photogeneration of free charge carriers in π-conjugated polymers with bulky side groups
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Menšík, M.
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p. 48-55
8 p.
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| 2984 |
Photoinduced hydrogen-transfer reactions in pyridine-water clusters: Insights from excited-state electronic-structure calculations
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Pang, Xiaojuan
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2018
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C |
p. 550-556
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| 2985 |
Photoinduced intermolecular electron transfer and off-resonance Raman characteristics of Rhodamine 101/N,N-diethylaniline
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Jiang, Li-lin
|
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2014
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p. 12-19
8 p.
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| 2986 |
Photo-induced surface oxygen vacancies for effective promotion of the photocatalytic properties over hierarchical layered Bi2O2(OH)NO3
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Li, Zhiru
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Photoionization dynamics in the presence of attosecond pulse trains and strong fields
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Shivaram, Niranjan
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2013
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p. 139-148
10 p.
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Photoionization of C60 at high energies
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Ponzi, Aurora
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| 2989 |
Photoisomerization of hemithioindigo compounds: Combining solvent- and substituent- effects into an advanced reaction model
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Graupner, Franziska F.
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2018
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C |
p. 614-621
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| 2990 |
Photoluminescence behavior of riboflavin and lumiflavin in liquid solutions and solid films
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Penzkofer, A.
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2012
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12 p.
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Photoluminescence enhancement of perovskite CsPbBr3 quantum dots by plasmonic Au nanorods
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Juan, Fangying
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Photoluminescence intensity enhancement in SWNT aqueous suspensions due to reducing agent doping: Influence of adsorbed biopolymer
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Kurnosov, N.V.
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2014
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p. 23-30
8 p.
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| 2993 |
Photoluminescence microscopy and spectroscopy of individualized and aggregated single-wall carbon nanotubes
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Schöppler, Friedrich
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2013
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p. 112-115
4 p.
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| 2994 |
Photophysical and computational investigation of the intermolecular interactions of pyrene with phenothiazine and promazine
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Güloğlu, Pınar
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2016
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p. 150-158
9 p.
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| 2995 |
Photophysical, electrochemical and electron donating properties of rhodanine-3-acetic acid-linked structural isomers
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Nakka, Nagaraju
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| 2996 |
Photophysical Properties of CdSe/CdS core/shell quantum dots with tunable surface composition
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Sowers, Kelly L.
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2016
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C |
p. 24-31
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| 2997 |
Photophysical properties of chirality: Experimental and theoretical studies of (R)- and (S)-binaphthol derivatives as a prototype case
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Tsuboi, Taiju
|
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2013
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1-10 |
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p. 34-40
7 p.
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| 2998 |
Photophysical properties of micron-sized CH3NH3PbBr3 single crystals
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Xu, Wei-Long
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| 2999 |
Photophysics and photoreactivity of cross-conjugated enediynyl aggregates: Applications to multi-parametric sensing of microheterogeneity and reversible fluorescence switching
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Singh, Anuja
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Photophysics of carbon nanotubes and nanotube composites
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Hertel, Tobias
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p. 1-2
2 p.
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