| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries
|
Nachimuthu, Santhanamoorthi
|
|
2012
|
436-437 |
C |
p. 8-12
5 p.
|
artikel
|
| 2 |
A beyond Born-Oppenheimer treatment of five state molecular system
NO
3
and the photodetachment spectra of its anion
|
Mukherjee, Bijit
|
|
2018
|
436-437 |
C |
p. 350-359
|
artikel
|
| 3 |
Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction
|
Ding, Xiaokang
|
|
|
436-437 |
C |
p.
|
artikel
|
| 4 |
Ab initio calculation on the low-lying excited states of
Si
2
+
cation including spin–orbit coupling
|
Liu, Yanlei
|
|
2013
|
436-437 |
C |
p. 156-161
6 p.
|
artikel
|
| 5 |
Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound
|
Benyoussef, S.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 6 |
Ab initio calculations of the ground and excited states of the YN molecule including spin–orbit effects
|
Farhat, A.
|
|
2014
|
436-437 |
C |
p. 33-43
11 p.
|
artikel
|
| 7 |
Ab initio diagnosis of isomerization pathway of diphosphene and diphosphinylidene
|
Sinha Ray, Suvonil
|
|
|
436-437 |
C |
p.
|
artikel
|
| 8 |
Ab initio investigation of the passivation effect of the acrylonitrile molecule on the Si(100)-(2×1) surface
|
Usanmaz, D.
|
|
2014
|
436-437 |
C |
p. 12-16
5 p.
|
artikel
|
| 9 |
Ab-initio investigations on the energetic, opto-electronic and magnetic characteristics of alkali metal (AM) atom substituted monatomic AlN layer
|
Shuai, Yong
|
|
|
436-437 |
C |
p.
|
artikel
|
| 10 |
Ab initio molecular dynamics of the reaction of quercetin with superoxide radical
|
Lespade, Laure
|
|
2016
|
436-437 |
C |
p. 32-38
7 p.
|
artikel
|
| 11 |
Ab initio molecular dynamics study on microstructure and diffusion properties of CaF2-2.2NaF-AlF3 system
|
Chen, Can
|
|
|
436-437 |
C |
p.
|
artikel
|
| 12 |
Ab initio photodynamics of model EUV photoresists
|
Chalabala, Jan
|
|
2018
|
436-437 |
C |
p. 221-230
|
artikel
|
| 13 |
Ab initio potential energy surfaces of HCS+: A study of the ground and the low-lying excited electronic states
|
Kaur, Rajwant
|
|
2016
|
436-437 |
C |
p. 36-41
6 p.
|
artikel
|
| 14 |
Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach
|
Makhov, Dmitry V.
|
|
2017
|
436-437 |
C |
p. 200-218
19 p.
|
artikel
|
| 15 |
Ab initio quantum mechanical calculation of the reaction probability for the
Cl
-
+
PH
2
Cl
→
ClPH
2
+
Cl
-
reaction
|
Farahani, Pooria
|
|
2013
|
436-437 |
C |
p. 134-140
7 p.
|
artikel
|
| 16 |
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations
|
Shirkov, Leonid
|
|
|
436-437 |
C |
p.
|
artikel
|
| 17 |
Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters
|
Muz, İskender
|
|
2013
|
436-437 |
C |
p. 14-21
8 p.
|
artikel
|
| 18 |
Ab initio studies of novel carbon nitride phase C2N2(CH2)
|
Wei
, Qun
|
|
2013
|
436-437 |
C |
p. 36-43
8 p.
|
artikel
|
| 19 |
Ab initio study of (FeCpVCp)
n
@MoS2 NT — A one-dimensional bimetallic sandwich molecular wire (FeCpVCp)
n
encapsulated into MoS2 nanotube
|
Wang, Yuxiu
|
|
2019
|
436-437 |
C |
p. 1-6
|
artikel
|
| 20 |
Ab initio study of hydrocarbon prismanes and their substituted derivatives
|
Salem, Mahmoud A.
|
|
2019
|
436-437 |
C |
p. 25-29
|
artikel
|
| 21 |
Ab-initio study of intermolecular interaction and structure of liquid cyclopentasilane
|
Lam, Pham Tien
|
|
2012
|
436-437 |
C |
p. 59-64
6 p.
|
artikel
|
| 22 |
Ab initio study of Li adsorption in carbon nanotubes functionalized with amine and carboxyl groups
|
Jalili, Seifollah
|
|
2013
|
436-437 |
C |
p. 35-41
7 p.
|
artikel
|
| 23 |
Ab initio study of palladium dichloride PdCl2 and its anion PdCl2
−
|
Kurosaki, Yuzuru
|
|
|
436-437 |
C |
p.
|
artikel
|
| 24 |
Ab-initio study of structural, electronic, elastic, phonon properties, and phase transition path of sodium selenite
|
Kurkcu, Cihan
|
|
|
436-437 |
C |
p.
|
artikel
|
| 25 |
Ab initio study of the structural properties of acetonitrile–water mixtures
|
Chen, Jinfan
|
|
2015
|
436-437 |
C |
p. 87-97
11 p.
|
artikel
|
| 26 |
Ab initio study of zinc chloride dication ZnCl2+ in the gas phase
|
Fišer, J.
|
|
2014
|
436-437 |
C |
p. 137-143
7 p.
|
artikel
|
| 27 |
Ab initio study on physical and chemical interactions at borates and iron oxide interface at high temperature
|
Ta, Huong T.T.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 28 |
Ab initio study on the excited state proton transfer mediated photophysics of 3-hydroxy-picolinic acid
|
Rode, Michał F.
|
|
2012
|
436-437 |
C |
p. 41-48
8 p.
|
artikel
|
| 29 |
Ab initio treatment of gas phase GeO2+ doubly charged ion
|
Mogren Al Mogren, M.
|
|
2015
|
436-437 |
C |
p. 13-17
|
artikel
|
| 30 |
A boiling point prediction method based on machine learning for potential insulating gases
|
Liu, Wei
|
|
|
436-437 |
C |
p.
|
artikel
|
| 31 |
About diverse behavior of the molecular electric properties upon spatial confinement
|
Kozłowska, Justyna
|
|
2015
|
436-437 |
C |
p. 98-105
8 p.
|
artikel
|
| 32 |
About mobility thickness dependence in molecularly doped polymers
|
Tyutnev, A.P.
|
|
2017
|
436-437 |
C |
p. 16-22
7 p.
|
artikel
|
| 33 |
Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
|
Muzas, A.S.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 34 |
Absolute value of the nuclear magnetic shielding of silicon and germanium atoms in Si/Ge(CH3)4
|
Maldonado, Alejandro F.
|
|
2015
|
436-437 |
C |
p. 125-130
6 p.
|
artikel
|
| 35 |
Absorption and Raman scattering by molecule adsorbed on crystal surface: Many particles approach
|
Yaremko, A.M.
|
|
2019
|
436-437 |
C |
p. 52-63
|
artikel
|
| 36 |
Absorption of colored phenolphthalein dianion in aqueous solution: a theoretical analysis
|
Kostjukov, Victor
|
|
|
436-437 |
C |
p.
|
artikel
|
| 37 |
A canonical approach to forces in molecules
|
Walton, Jay R.
|
|
2016
|
436-437 |
C |
p. 52-58
7 p.
|
artikel
|
| 38 |
A canonical approach to multi-dimensional van der Waals, hydrogen-bonded, and halogen-bonded potentials
|
Walton, Jay R.
|
|
2016
|
436-437 |
C |
p. 60-64
5 p.
|
artikel
|
| 39 |
A case study of dispersion behaviors of TiC nanoparticles in molten Al
|
Zhang, Xuehong
|
|
|
436-437 |
C |
p.
|
artikel
|
| 40 |
Accelerating water wet-dry phase transitions in a one-dimensional carbon nanotube
|
Meng, X.W.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 41 |
Accessing the applicability of the MBE approach for constructing potential energy surfaces of nitrogen clusters
|
Zhu, Yongfa
|
|
|
436-437 |
C |
p.
|
artikel
|
| 42 |
Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH
|
Otto, Frank
|
|
|
436-437 |
C |
p. 116-130
|
artikel
|
| 43 |
Accurate and efficient evaluation of transition probabilities at unavoided crossings in ab initio multiple spawning
|
Meek, Garrett A.
|
|
2015
|
436-437 |
C |
p. 117-124
8 p.
|
artikel
|
| 44 |
Accurate calculation of binding energies for molecular clusters – Assessment of different models
|
Friedrich, Joachim
|
|
2016
|
436-437 |
C |
p. 72-80
9 p.
|
artikel
|
| 45 |
Accurate computations of the structures and binding energies of the imidazole
⋯
benzene and pyrrole
⋯
benzene complexes
|
Ahnen, Sandra
|
|
2014
|
436-437 |
C |
p. 17-22
6 p.
|
artikel
|
| 46 |
Accurate measurement of the T-shaped and linear
Ar
⋯
I
2
(
X,
ν
″
=
0
)
binding energies using vibronic-specific I2(B,
ν) fragment velocity-map imaging
|
Wei, Jie
|
|
2012
|
436-437 |
C |
p. 172-179
8 p.
|
artikel
|
| 47 |
Accurate potential energy surfaces for the excited state of CF2 molecule
|
Yin, Ruilin
|
|
|
436-437 |
C |
p.
|
artikel
|
| 48 |
Accurate potential surfaces for the first three lowest states of reaction O(3P) + C2(
a
3
Π
u
)
→
CO(
X
1
Σ
) + C(1D)
|
Wang, Dequan
|
|
2019
|
436-437 |
C |
p. 228-236
|
artikel
|
| 49 |
Accurate solutions of the Schrödinger and Dirac equations of
H
2
+
, HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field
|
Ishikawa, Atsushi
|
|
2012
|
436-437 |
C |
p. 62-72
11 p.
|
artikel
|
| 50 |
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses
|
Mounica, P.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 51 |
A chemical kinetics simulation of plasma-catalytic dry reforming
|
Wang, Shengfei
|
|
|
436-437 |
C |
p.
|
artikel
|
| 52 |
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy
|
Kumar Rawat, Ashwini
|
|
|
436-437 |
C |
p.
|
artikel
|
| 53 |
Achieving ultrafast topologically-protected vibrational energy transfer in a dimer chain
|
Hsieh, Chang-Yu
|
|
2018
|
436-437 |
C |
p. 315-322
|
artikel
|
| 54 |
A classic case of Jahn–Teller effect theory revisited: Ab initio simulation of hyperfine coupling and pseudorotational tunneling in the 12E′ state of Na3
|
Hauser, Andreas W.
|
|
2015
|
436-437 |
C |
p. 2-13
12 p.
|
artikel
|
| 55 |
A close inspection of the charge-transfer excitation by TDDFT with various functionals: An application of orbital- and density-based analyses
|
Nitta
, Hiroya
|
|
2012
|
436-437 |
C |
p. 93-99
7 p.
|
artikel
|
| 56 |
A coarse-grained method to predict the open-to-closed behavior of glutamine binding protein
|
Lv, Dashuai
|
|
2017
|
436-437 |
C |
p. 166-174
9 p.
|
artikel
|
| 57 |
A coherent modified Redfield theory for excitation energy transfer in molecular aggregates
|
Hwang-Fu, Yu-Hsien
|
|
2015
|
436-437 |
C |
p. 46-53
8 p.
|
artikel
|
| 58 |
A combined crossed molecular beams and theoretical study of the reaction CN+C2H4
|
Balucani, Nadia
|
|
2015
|
436-437 |
C |
p. 34-42
9 p.
|
artikel
|
| 59 |
A combined INS and DINS study of proton quantum dynamics of ice and water across the triple point and in the supercritical phase
|
Andreani, C.
|
|
2013
|
436-437 |
C |
p. 106-110
5 p.
|
artikel
|
| 60 |
A combined single-molecule FRET and tryptophan fluorescence study of RNase H folding under acidic conditions
|
Rieger, Robert
|
|
2012
|
436-437 |
C |
p. 3-9
7 p.
|
artikel
|
| 61 |
A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde
|
Hanson-Heine, Magnus W.D.
|
|
|
436-437 |
C |
p. 44-52
|
artikel
|
| 62 |
A comparative analysis of powder ENDOR spectra of aromaticand aliphatic radicals byexact and 1st order simulation
|
Erickson, Roland
|
|
|
436-437 |
C |
p.
|
artikel
|
| 63 |
A comparative analysis of UV–vis transitions in hetaryl and ferrocenyl thioketones
|
Matczak, Piotr
|
|
|
436-437 |
C |
p.
|
artikel
|
| 64 |
A comparative study of CO2, CH4 and N2 adsorption in ZIF-8, Zeolite-13X and BPL activated carbon
|
McEwen, Joe
|
|
2013
|
436-437 |
C |
p. 72-76
5 p.
|
artikel
|
| 65 |
A comparative study of the structural, electronic, vibrational, dielectric and elastic properties of the two phases CaAgBi through first-principles calculations
|
Xu, Wen-Xuan
|
|
|
436-437 |
C |
p.
|
artikel
|
| 66 |
A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction
|
Bai, Yuwen
|
|
|
436-437 |
C |
p.
|
artikel
|
| 67 |
A comparative study on full diagonalization of Hessian matrix and Gradient-only technique to trace out reaction path in doped noble gas clusters using stochastic optimization
|
Biring, Shyamal Kumar
|
|
2012
|
436-437 |
C |
p. 198-206
9 p.
|
artikel
|
| 68 |
A comparison between nitroxide and hydrazyl free radicals in selective alcohols oxidation
|
Shakir, Ahmed J.
|
|
2017
|
436-437 |
C |
p. 7-11
5 p.
|
artikel
|
| 69 |
A comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations
|
Choudhary, Nilesh
|
|
|
436-437 |
C |
p. 6-14
|
artikel
|
| 70 |
A comprehensive comparison between thermodynamic perturbation theory and first-order mean spherical approximation: Based on discrete potentials with hard core
|
Zhou, Shiqi
|
|
2017
|
436-437 |
C |
p. 1-11
11 p.
|
artikel
|
| 71 |
A comprehensive local structure analysis of Cr3+ centers in K2ZnF4 crystals: A semi-empirical approach
|
Açıkgöz, Muhammed
|
|
2015
|
436-437 |
C |
p. 48-56
9 p.
|
artikel
|
| 72 |
A comprehensive studies on photophysical and electrochemical properties of novel D-π-A thiophene substituted 1,3,4-oxadiazole derivatives for optoelectronic applications: A computational and experimental approach
|
Thippeswamy, M.S.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 73 |
A comprehensive study of Interatomic Coulombic Decay in argon dimers: Extracting R-dependent absolute decay rates from the experiment
|
Rist, J.
|
|
2017
|
436-437 |
C |
p. 185-191
|
artikel
|
| 74 |
A Computational approach toward organometallic ruthenium(II) compounds with tunable hydrolytic properties
|
Kuznetsov, Aleksey E.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 75 |
A computational investigation of the effects of changes of donor–acceptor linker length and acceptor on electronic spectra of small-molecule single-component organic solar cells
|
Liu, Kaikai
|
|
|
436-437 |
C |
p.
|
artikel
|
| 76 |
A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV–visible spectrum
|
Chattopadhyay, Anjan
|
|
|
436-437 |
C |
p. 98-105
|
artikel
|
| 77 |
A computational prediction of a novel quasi hexagonal Al2SSi semiconductor monolayer
|
Shirnezhad, Tahereh
|
|
|
436-437 |
C |
p.
|
artikel
|
| 78 |
A computational study of adhesion between rubber and metal sulfides at rubber–brass interface
|
Ling, Chian Ye
|
|
2015
|
436-437 |
C |
p. 7-12
6 p.
|
artikel
|
| 79 |
A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances
|
Baryshnikov, Gleb V.
|
|
2017
|
436-437 |
C |
p. 48-55
8 p.
|
artikel
|
| 80 |
A computational study on the mechanical properties of Pentahexoctite single-layer: Combining DFT and classical molecular dynamics simulations
|
Brandão, W.H.S.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 81 |
A Coumarin-Julolidine conjugated novel Schiff base: synthesis, DFT insights, and evaluation of selective and sensitive dual-responsive fluorescence sensing capabilities with Cu+ and Cu2+ ions
|
Niranjan, Raghvendra
|
|
|
436-437 |
C |
p.
|
artikel
|
| 82 |
Acoustic and spectroscopic investigation of sodium salicylate with potassium chloride/sodium bicarbonate: A volumetric and thermodynamic study
|
Choudhary, Mashahid Hussain
|
|
|
436-437 |
C |
p.
|
artikel
|
| 83 |
Acquisition of pro-oxidant activity of fALS-linked SOD1 mutants as revealed using circular dichroism and UV-resonance Raman spectroscopy
|
Fujimaki, Nobuhiro
|
|
2016
|
436-437 |
C |
p. 5-10
6 p.
|
artikel
|
| 84 |
A crossed molecular beams investigation of the reactions of atomic silicon (Si(3P)) with C4H6 isomers (1,3-butadiene, 1,2-butadiene, and 1-butyne)
|
Thomas, Aaron M.
|
|
2019
|
436-437 |
C |
p. 70-80
|
artikel
|
| 85 |
Activated barrier crossing dynamics in the non-radiative decay of NADH and NADPH
|
Blacker, Thomas S.
|
|
2013
|
436-437 |
C |
p. 184-194
11 p.
|
artikel
|
| 86 |
Activating Bi2O3 by ball milling to induce efficiently oxygen vacancy for incorporating iodide anions to form BiOI
|
Wang, Chao
|
|
|
436-437 |
C |
p.
|
artikel
|
| 87 |
Adamsite and chloropicrin molecular adsorption studies on novel green phosphorene nanotube – First-principles investigation
|
Nagarajan, V.
|
|
|
436-437 |
C |
p.
|
artikel
|
| 88 |
Addition and abstraction kinetics of H atom with propylene and isobutylene between 200 and 2500K: A DFT study
|
Parandaman, A.
|
|
2017
|
436-437 |
C |
p. 82-94
13 p.
|
artikel
|
| 89 |
A decade with quantum coherence: How our past became classical and the future turned quantum
|
Mančal, Tomáš
|
|
|
436-437 |
C |
p.
|
artikel
|
| 90 |
A deeper look into Herzberg-Teller vibronic coupling effect and spectroscopic signature of non-Condon systems
|
Toutounji, Mohamad
|
|
2019
|
436-437 |
C |
p. 205-210
|
artikel
|
| 91 |
A density functional reactivity theory (DFRT) based approach to understand the effect of symmetry of fullerenes on the kinetic, thermodynamic and structural aspects of carbon NanoBuds
|
Sarmah, Amrit
|
|
2016
|
436-437 |
C |
p. 218-228
11 p.
|
artikel
|
| 92 |
A density functional study of water dissociation on small cationic, neutral, and anionic Ni-based alloy clusters
|
Lian, Xin
|
|
2019
|
436-437 |
C |
p. 44-50
|
artikel
|
| 93 |
A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au
n
C (n
=1–9) clusters
|
Hou, Xiao-Fei
|
|
2016
|
436-437 |
C |
p. 50-60
11 p.
|
artikel
|
| 94 |
A density functional theory study on the catalytic performance of metal (Ni, Pd) single atom, dimer and trimer for H2 dissociation
|
Xue, Mei
|
|
|
436-437 |
C |
p.
|
artikel
|
| 95 |
A device for exploring the full angular excitation space – Can more angular projections improve determination of a molecules 3D-orientation in the presence of noise?
|
Pfennig, Dominik
|
|
|
436-437 |
C |
p.
|
artikel
|
| 96 |
A DFT approach for theoretical and experimental study of structure, electronic, Hirshfeld surface and spectroscopic properties of 12-(4-bromophenyl)-2-(prop-2-ynyloxy)-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-on single crystal
|
Singh, Harjinder
|
|
2019
|
436-437 |
C |
p. 1-13
|
artikel
|
| 97 |
A DFT investigation exploring the influence of lone electron pair on hyperfine structures of N-centered radicals
|
Zhao, Chenxuan
|
|
2019
|
436-437 |
C |
p. 13-23
|
artikel
|
| 98 |
A DFT study of CH4 adsorption on OMS-2 (110) surface with different types of oxygen vacancies
|
Zhai, Ruicong
|
|
|
436-437 |
C |
p.
|
artikel
|
| 99 |
A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2
|
Chen, Hao
|
|
2018
|
436-437 |
C |
p. 60-67
|
artikel
|
| 100 |
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Adsorption of probe molecules to investigate by EPR the redox properties of silver loaded on ceria
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Adsorption studies of trimethyl amine and n-butyl amine vapors on stanene nanotube molecular device – A first-principles study
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Advancing perovskite solar cells: Inorganic CCTS hole-transporting material for enhanced efficiency and stability
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Advantage of multi-step vibrational excitation in laser assisted aerodynamic separation of sulfur isotopes and a novel method of estimating the separation efficiency of the process
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A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol
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A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells
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A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions
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A fluorescence study on the local environment of hydrogels: Double-network hydrogels having extraordinarily high mechanical strength and its constituent single-network hydrogels
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A four-component Fock-space coupled cluster investigation of the XMn(CO)5, (X=Cl, Br and I) photoelectron spectra
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A GGA + vdW study on electronic properties and optoelectronic functionality of Cd-doped tetragonal CH3NH3PbI3 for photovoltaics
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Aggregation behavior in unsymmetrically substituted metal-free phthalocyanines
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AIMS simulation study of ultrafast electronically nonadiabatic chemistry of methyl azide and UV–VIS spectroscopic study of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate
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Air–water microwave plasma torch as a NO source for biomedical applications
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A kinetic study on decomposition of proton-bound dimer using data obtained by ion mobility spectrometry
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A Laser Induced Breakdown Spectroscopy application based on Local Thermodynamic Equilibrium assumption for the elemental analysis of alexandrite gemstone and copper-based alloys
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A theoretical study for electronic and transport properties of covalent functionalized MoS2 monolayer
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A theoretical study of molecular structure, optical properties and bond activation of energetic compound FOX-7 under intense electric fields
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A theoretical study of temperature dependence of cluster formation from sulfuric acid and ammonia
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A theoretical study on mechanism and kinetics of the C2H3 + C2H3 recombination and the isomerization and dissociation of butadiene
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Computational study of the lattice type, band structure, and thermoelectric properties of LiSbX2 (X = S, Se, Te)
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Hamid, Muhammad
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|
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436-437 |
C |
p.
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artikel
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Computational study of the reaction mechanism and kinetics of ethyl acrylate ozonolysis in atmosphere
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Sun, Yanhui
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2012
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436-437 |
C |
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8 p.
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artikel
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| 617 |
Computational study on the ability of functionalized graphene nanosheet for nitrate removal from water
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Jahanshahi, Darian
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2018
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436-437 |
C |
p. 20-26
|
artikel
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| 618 |
Computational study on the mechanisms of the methylketene with Cl/Br reactions in the atmosphere
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Zhang, Yunju
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436-437 |
C |
p.
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artikel
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Computational study on the O- and Cl-loss dissociations of ClOO
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Meng, Qingyong
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436-437 |
C |
p. 206-212
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artikel
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| 620 |
Computational study on the removal of trihalomethanes from water using functionalized graphene oxide membranes
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Ansari, Parisa
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436-437 |
C |
p.
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| 621 |
Computational underpinnings for the dimerization of para-aminothiophenol to dimercaptoazobenzene on copper surface
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Bhadoria, Poonam
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436-437 |
C |
p.
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artikel
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Computational Vibrational Spectroscopy of glycine in aqueous solution – Fundamental considerations towards feasible methodologies
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Lutz, Oliver M.D.
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2014
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436-437 |
C |
p. 21-28
8 p.
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artikel
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Computation of thermophysical properties of liquid metals and alloys on the basis of generalized version of hole theory
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Shrivastava, Subhash Chandra
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436-437 |
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p.
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Concentration dependence of microstructural evolution of Zr-Pt liquid alloys: A molecular dynamics study
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Guder, V.
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C |
p.
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Concentration quenching of fluorescence in thin films of zinc-phthalocyanine
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Tamošiūnaitė, Justė
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|
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436-437 |
C |
p.
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artikel
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| 626 |
Concepts and problems in protein dynamics
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Fenimore, Paul W.
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2013
|
436-437 |
C |
p. 2-6
5 p.
|
artikel
|
| 627 |
Concerted and asynchronous mechanism of ground state proton transfer in alcohol mediated 7-hydroxyquinoline
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Kang, Baotao
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2015
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436-437 |
C |
p. 8-12
5 p.
|
artikel
|
| 628 |
Concerted-asynchronous reaction path of the excited-state double proton transfer in the 7-azaindole homodimer and 6H-indolo[2,3-b]quinoline/7-azaindole heterodimer
|
Yamazaki, Shohei
|
|
2018
|
436-437 |
C |
p. 768-778
|
artikel
|
| 629 |
Concerted effects of substituents in the reaction of
OH with 2-, 3-, and 4-hydroxybiphenyls
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Albarrán, Guadalupe
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436-437 |
C |
p.
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Condensation on solid surfaces with amphiphilic micro-nanostructures by lattice Boltzmann simulation
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Huang, Biao
|
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436-437 |
C |
p. 258-265
|
artikel
|
| 631 |
Confinement synthesis of hierarchical ordered macro-/mesoporous TiO2 nanostructures with high crystallization for photodegradation
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Wang, Ruicong
|
|
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436-437 |
C |
p. 48-54
|
artikel
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| 632 |
Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record
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Fonseca, Beatriz
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436-437 |
C |
p.
|
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| 633 |
Conformational analysis of riboflavin in aqueous solution: The influence of hydrogen bonding in riboflavin and FAD(2-) molecules on fluorescence parameters
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Smolin, Andrey G.
|
|
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436-437 |
C |
p.
|
artikel
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Conformational composition of neutral leucine. Matrix isolation infrared and ab initio study
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Stepanian, Stepan G.
|
|
2013
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436-437 |
C |
p. 20-29
10 p.
|
artikel
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| 635 |
Conformational rearrangements in n-alkanes encapsulated within capsular self-assembly of capped carbon nanotubes
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Gade, Hrushikesh M.
|
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2019
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436-437 |
C |
p. 198-207
|
artikel
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| 636 |
Conformation-specific dissociative photoionization of oxalyl chloride in the gas phase
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Chu, Genbai
|
|
2013
|
436-437 |
C |
p. 26-32
7 p.
|
artikel
|
| 637 |
Conical intersections between
X
2
A
1
and
A
2
B
2
electronic states of
NO
2
|
Sardar
, Subhankar
|
|
2013
|
436-437 |
C |
p. 11-20
10 p.
|
artikel
|
| 638 |
Conical intersections involving the lowest 1
πσ
∗ state in aniline: Role of the NH2 group
|
Ray, Jyotirmoy
|
|
2018
|
436-437 |
C |
p. 77-87
|
artikel
|
| 639 |
Consequences of dielectric mismatch on linear and third order nonlinear optical properties for CdS/ZnSe core/shell QD-matrix
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Cherni, A.
|
|
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436-437 |
C |
p.
|
artikel
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| 640 |
Consideration on crystal growth, crystal structure, and molecular dynamics of [NH2(CH3)2]2ZnCl4 crystals
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Lim, Ae Ran
|
|
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436-437 |
C |
p.
|
artikel
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| 641 |
Consistent multi-internal-temperatures models for nonequilibrium nozzle flows
|
Guy, Aurélien
|
|
2013
|
436-437 |
C |
p. 15-24
10 p.
|
artikel
|
| 642 |
Constrained variational approach for energy derivatives in Intermediate Hamiltonian Fock-space coupled-cluster theory
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Ghosh, Aryya
|
|
2012
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436-437 |
C |
p. 45-49
5 p.
|
artikel
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| 643 |
Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds
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Mo, Yulin
|
|
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436-437 |
C |
p.
|
artikel
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| 644 |
Construction of efficient red and near-infrared thermally activated delayed fluorescence molecules via donor engineering strategy: A theoretical perspective
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Zhao, Xin
|
|
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436-437 |
C |
p.
|
artikel
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| 645 |
Construction of global ab initio potential energy surfaces for the HNS system and quantum dynamics calculations for the S(3
P)+NH(X3Σ)→NS(X2Π)+H(2
S) and N(4
S)+SH(X2Π)→NS(X2Π)+H(2
S) reactions
|
Sato, Kazuma
|
|
2014
|
436-437 |
C |
p. 63-70
8 p.
|
artikel
|
| 646 |
Construction of hierarchical hetero-structured TiO2 photoanodes for dye-sensitized solar energy conversion: Case study of anatase nanobranches on rutile nanorod arrays
|
Jin, Zhixin
|
|
2019
|
436-437 |
C |
p. 129-133
|
artikel
|
| 647 |
Construction of host-guest supramolecular bilayer networks at liquid/solid interfaces by scanning tunneling microscopy
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Xu, Xuming
|
|
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436-437 |
C |
p.
|
artikel
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| 648 |
Contact geometry and electronic transport properties of Ag–benzene–Ag molecular junctions
|
Li, Yang
|
|
2012
|
436-437 |
C |
p. 82-86
5 p.
|
artikel
|
| 649 |
Contends continued
|
|
|
|
436-437 |
C |
p.
|
artikel
|
| 650 |
Contends continued
|
|
|
|
436-437 |
C |
p.
|
artikel
|
| 651 |
Contends continued
|
|
|
|
436-437 |
C |
p.
|
artikel
|
| 652 |
content continued
|
|
|
|
436-437 |
C |
p.
|
artikel
|
| 653 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-iv
nvt p.
|
artikel
|
| 654 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 655 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 656 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-iv
nvt p.
|
artikel
|
| 657 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 658 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 659 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 660 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-ix
nvt p.
|
artikel
|
| 661 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-ix
nvt p.
|
artikel
|
| 662 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 663 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 664 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-x
nvt p.
|
artikel
|
| 665 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 666 |
Contents
|
|
|
2013
|
436-437 |
C |
p. v-xvi
nvt p.
|
artikel
|
| 667 |
Contents
|
|
|
2014
|
436-437 |
C |
p. v-x
nvt p.
|
artikel
|
| 668 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 669 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 670 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-viii
nvt p.
|
artikel
|
| 671 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 672 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-viii
nvt p.
|
artikel
|
| 673 |
Contents
|
|
|
2016
|
436-437 |
C |
p. v-xii
nvt p.
|
artikel
|
| 674 |
Contents
|
|
|
2016
|
436-437 |
C |
p. v-xiii
nvt p.
|
artikel
|
| 675 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-iv
nvt p.
|
artikel
|
| 676 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-iv
nvt p.
|
artikel
|
| 677 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 678 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 679 |
Contents
|
|
|
|
436-437 |
C |
p. iii-vi
|
artikel
|
| 680 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 681 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 682 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-ix
nvt p.
|
artikel
|
| 683 |
Contents
|
|
|
2013
|
436-437 |
C |
p. v-xiv
nvt p.
|
artikel
|
| 684 |
Contents
|
|
|
2013
|
436-437 |
C |
p. v-x
nvt p.
|
artikel
|
| 685 |
Contents
|
|
|
2013
|
436-437 |
C |
p. v-xi
nvt p.
|
artikel
|
| 686 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-x
nvt p.
|
artikel
|
| 687 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 688 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 689 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 690 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-ix
nvt p.
|
artikel
|
| 691 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 692 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-viii
nvt p.
|
artikel
|
| 693 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-ix
nvt p.
|
artikel
|
| 694 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-iv
nvt p.
|
artikel
|
| 695 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 696 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-iv
nvt p.
|
artikel
|
| 697 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-vi
|
artikel
|
| 698 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-iv
|
artikel
|
| 699 |
Contents
|
|
|
2016
|
436-437 |
C |
p. v-viii
|
artikel
|
| 700 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-v
|
artikel
|
| 701 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-vii
|
artikel
|
| 702 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-v
|
artikel
|
| 703 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-vii
|
artikel
|
| 704 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-iv
nvt p.
|
artikel
|
| 705 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 706 |
Contents
|
|
|
2016
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 707 |
Contents
|
|
|
2017
|
436-437 |
C |
p. iii-vi
|
artikel
|
| 708 |
Contents
|
|
|
2017
|
436-437 |
C |
p. v-xvi
|
artikel
|
| 709 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-viii
nvt p.
|
artikel
|
| 710 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 711 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 712 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 713 |
Contents
|
|
|
2012
|
436-437 |
C |
p. v-x
nvt p.
|
artikel
|
| 714 |
Contents
|
|
|
2015
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 715 |
Contents
|
|
|
2015
|
436-437 |
C |
p. v-x
nvt p.
|
artikel
|
| 716 |
Contents
|
|
|
2015
|
436-437 |
C |
p. v-ix
nvt p.
|
artikel
|
| 717 |
Contents
|
|
|
2015
|
436-437 |
C |
p. v-x
nvt p.
|
artikel
|
| 718 |
Contents
|
|
|
2013
|
436-437 |
C |
p. v-ix
nvt p.
|
artikel
|
| 719 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 720 |
Contents
|
|
|
2013
|
436-437 |
C |
p. v-xi
nvt p.
|
artikel
|
| 721 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-iv
nvt p.
|
artikel
|
| 722 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 723 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 724 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 725 |
Contents
|
|
|
2012
|
436-437 |
C |
p. vi-ix
nvt p.
|
artikel
|
| 726 |
Contents
|
|
|
2012
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 727 |
Contents
|
|
|
2012
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 728 |
Contents
|
|
|
2012
|
436-437 |
C |
p. v-ix
nvt p.
|
artikel
|
| 729 |
Contents
|
|
|
2012
|
436-437 |
C |
p. v-xiv
nvt p.
|
artikel
|
| 730 |
Contents
|
|
|
2012
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 731 |
Contents
|
|
|
2012
|
436-437 |
C |
p. iii-x
nvt p.
|
artikel
|
| 732 |
Contents
|
|
|
2012
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 733 |
Contents
|
|
|
2012
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 734 |
Contents
|
|
|
2012
|
436-437 |
C |
p. v-
1 p.
|
artikel
|
| 735 |
Contents
|
|
|
2012
|
436-437 |
C |
p. v-xv
nvt p.
|
artikel
|
| 736 |
Contents
|
|
|
2012
|
436-437 |
C |
p. iii-x
nvt p.
|
artikel
|
| 737 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 738 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 739 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-vi
nvt p.
|
artikel
|
| 740 |
Contents
|
|
|
2013
|
436-437 |
C |
p. iii-vii
nvt p.
|
artikel
|
| 741 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 742 |
Contents
|
|
|
2012
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 743 |
Contents
|
|
|
2012
|
436-437 |
C |
p. v-xi
nvt p.
|
artikel
|
| 744 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-v
nvt p.
|
artikel
|
| 745 |
Contents
|
|
|
2014
|
436-437 |
C |
p. iii-vii
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Contribution to the modeling of the shear viscosity of sulfur hexafluoride (SF6): Comparative study of some representative models
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14 p.
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Controlled growth of centimeter level gold nanowires via a solid-state ionics method and their SERS effect
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Controlled transition of microcapsules from coil conformation to globule during the expansion of the pulse jet of nanoparticle suspension of TiO2 in supercritical (CO2) polyethylene glycol solution
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Controlling carrier dynamics using quantum-confined semiconductor nanocrystals
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Controlling exciton decay dynamics in semiconducting single-walled carbon nanotubes by surface acoustic waves
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Controlling harmonic distributions from H2
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Control of phospholipid flip-flop by transmembrane peptides
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6 p.
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Conversion mechanism and isomeric preferences of the cis and trans isomers of anti-cancer medicine carmustine; A double hybrid DFT calculation
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Conversion of CO2 in a low-powered atmospheric microwave plasma: In-depth study on the trade-off between CO2 conversion and energy efficiency
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Cooperative dissociation of J-aggregates into monomers in the 2-isobutoxyethanol/water binary solvent with the lower critical solution temperature
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Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane
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CO oxidation by linear oxocarbon chains O
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Copper (II) Schiff base-graphene oxide composite as an efficient catalyst for Suzuki-Miyaura reaction
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CO quantum dynamics diffusion on Cu(100)
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Zanuttini, David
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| 816 |
Correlation between the photocatalytic activity of CdSe nanostructured thin films with optical band gap and Urbach energy
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Correlation between the size and the magnetic properties of Ag2+ clusters loaded on ceria surface and their catalytic performance in the total oxidation of propylene. EPR study
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436-437 |
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Correlation effect on electronic and lattice properties of cerium oxides: Insights from density functional theory to dynamical mean-field theory
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Correlations of computational ionization energy with experimental oxidation potential and with antioxidant efficiencies in catechins
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Corrigendum to ‘Fluorescence Correlation Spectroscopy at High Concentrations using Gold Bowtie Nanoantennas’ [Chem. Phys. 406C (2012) 3–8]
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Corrigendum to “Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation” [Chem. Phys. 584 (2024) 112348]
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Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study
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Counting individual ions in the air by tagging them with particles
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Counting single Rhodamine 6G dye molecules in organosilicate nanoparticles
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Coupled influence of noise and damped propagation of impurity on linear and nonlinear polarizabilities of doped quantum dots
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Coupled radiative gasdynamic interaction and non-equilibrium dissociation for large-scale returned space vehicles
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Coupled rate-equation hydrodynamic simulation of a Rydberg gas Gaussian ellipsoid: Classical avalanche and evolution to molecular plasma
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Coupling of charge-transfer excitons, Frenkel excitons, and vibrations in a two-dimensional quadratic lattice
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Crystal-field analysis for RE3+ ions in laser materials: III. Energy levels for Nd3+ and Er3+ ions in LaAlO3, YAlO3, and LaGaO3 single crystals – Combined approach to low symmetry crystal field parameters
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Cyclodextrin-supported organic matrix for application of MALDI-MS for forensics. Soft-ionization to obtain protonated molecules of low molecular weight compounds
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DC slice ion imaging of the ultraviolet photodissociation of 2-bromohexane
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D-dimensional energies for sodium dimer
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Decane structure on a graphite surface with sodium dodecyl sulfate and betaine surfactant mixtures: A molecular dynamics study
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Deciphering reduction stability of sulfone and fluorinated sulfone electrolytes:Insight from quantum chemical calculations
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Deciphering the role of multiple hydrogen bonding sites on the microsolvation of 3-(phenylamino)-2-cyclohexen-1-one with water in the excited states
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Decomposition mechanism of isoprenoid p-cymene during supercritical water gasification by ReaxFF simulation
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Deducing conformational variability of intrinsically disordered proteins from infrared spectroscopy with Bayesian statistics
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Deep eutectic solvents: Quantum chemical investigation, thermal stability and physicochemical properties
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Defects suppression and Co–O–Co bonding mediated influences to enhance the luminescence characteristics of Co doped ZnO nanoparticles
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Definitive production of intact organic pentacation radical: Octafluoronaphthalene ionized in intense femtosecond laser fields
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Degradation of lipid based drug delivery formulations during nebulization
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Delayed electron relaxation in CdTe nanorods studied by spectral analysis of the ultrafast transient absorption
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Density effect on the isotropic to smectic-C phase transition
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Density functional and ab initio investigation of S2N2 and (SN)2
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Density-functional calculations of field-dependent ionization potentials and excitation energies of aromatic molecules
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Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna
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Density functional investigation on the Structural, electronic and optical properties of cadmium chalcogenides clusters CdnXm (n = 1–3, m = 1–3; X = O, S, Se, Te)
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Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights
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Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules
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Density functional theory calculations of diffusion barriers of organic molecules through the 8-ring of H-SSZ-13
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Density functional theory investigations of PbSnX
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Density functional theory investigations on the mechanisms of homogeneous Sm complex catalyzed CO
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Density Functional Theory modeling of the magnetic susceptibility of heme derivatives
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Density functional theory prediction of pK
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Li, Hao
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8 p.
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Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases
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Density-functional theory study of magnetic and electronic properties of KFe2Se2 under pressure
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Density functional theory study of neutral and singly-charged (NaBH4)
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Density functional theory study of the multimode Jahn–Teller problem in the open-shell corannulenes and coronenes
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Density functional theory study on the effect of germanium doping in sphalerite on the adsorption mechanism of butyl xanthate
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Density functional theory study on the influence of pyrrolidine substituent of C60 bisadduct on its supramolecular interaction with porphine
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Dependence of chlorophyll fluorescence quenching on the lipid-to-protein ratio in reconstituted light-harvesting complex II membranes containing lipid labels
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Dependency of non-homogeneity energy dispersion on absorbance line-shape of luminescent polymers
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Silva, Marcelo Castanheira da
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| 902 |
Derivation of the one electron orbital which is associated with the best separable function of a given many electron reference state
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Šindelka, Milan
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Derivation of the screened Bloch equations and application to carbon nanostructures
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Describing the chemical bonding in C70 and C70O3 – A quantum chemical topology study
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Description of adenine and cytosine on Au(111) nano surface using different DFT functionals (PW91PW91, wB97XD, M06-2X, M06-L and CAM-B3LYP) in the framework of ONIOM scheme: Non-periodic calculations
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Farrokhpour, Hossein
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| 906 |
Description of cross-peaks induced by intermolecular vibrational energy transfer in two-dimensional infrared spectroscopy
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Villaeys, Albert A.
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Design and computational studies on energetic compounds composing bridged bis triazolo-triazine framework
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Design and implementation of a fs-resolved transmission electron microscope based on thermionic gun technology
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6 p.
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Design and performance study of nitrogen-containing cuneane derivatives
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Designed Graphane-based spin filters by tuning the sp2/sp3 configuration
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Designing high-efficiency organic semi-conductors for organic photodetectors assisted by machine learning and property prediction
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Design of polymer membrane morphology with prescribed structure and diffusion properties
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Design of two different functional molecular logic devices based on hybrid fluorescence resonanceelectron exchange energy transfer
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Destruction of real metal surface due to EM-field localization in fractal system of cracks
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Detailed mechanism of exchange reactions CO + N, CN + O and NO + C on the 4A″ potential energy surface at high temperature
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| 916 |
Determination of anticancer activity and mechanism of action of benzooxazepines (BZOs) derivatives using multipronged computational and structural approaches
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Determination of contact angle of droplet on convex and concave spherical surfaces
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Wu, Dongyin
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7 p.
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Determination of Hansen solubility parameters of ionic liquids using double-sphere type of Hansen solubility sphere method
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Determination of Hansen solubility parameters of particles using a capillary penetration method
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Tsutsumi, Shinichi
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2019
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p. 115-122
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| 920 |
Determination of the elastic modulus of poly(ethylene oxide) using a photoisomerizing dye
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Jee, Ah-Young
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5 p.
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Determine electric field directions at semiconductor surfaces by femtosecond frequency domain interferometric second harmonic (FDISH) generation
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Determining the spatial coherence of excitons from the photoluminescence spectrum in charge-transfer J-aggregates
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10 p.
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Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers
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Deuteration effect on the NH/ND stretch band of the jet-cooled 7-azaindole and its tautomeric dimers: Relation between the vibrational relaxation and the ground-state double proton-transfer reaction
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Ishikawa, Haruki
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6 p.
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Development and application of a ReaxFF reactive force field for molecular dynamics of perfluorinatedketones thermal decomposition
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Development of a method to accurately calculate the Dpb
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Du, Xia
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8 p.
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Development of negative hydrogen ion sources for fusion: Experiments and modelling
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Development of nonresonant optimal control simulation to include polarization effects of laser pulses
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6 p.
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| 929 |
DFT and AIMD study of stability, electronic, magnetic, thermal, and optical properties of two-dimensional ZnX
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DFT calculations of the local structures and the EPR parameters for Rh2+ doped AO (A = Mg, Ca) crystals
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DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Ag
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9 p.
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| 932 |
DFT investigation on electronic properties of the first principle three models of titanium-zirconium nanoclusters doped with two molecules of gallium-arsenic
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DFT investigation on the design and optimization of icosahedral and octahedral beryllium nitride (Be3N2)x fullerene analogue. A comparative study with isosymmetry carbon fullerene
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DFT investigation on the mechanism of catalytic reaction between 3-diazoindolin-2-imines and N-ethylaniline catalyzed by Rh2(Oct)4
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DFT investigations on
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8 p.
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DFT modeling of successive hydrogenated subnano-size aluminum clusters
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| 937 |
DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study
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DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck–Condon and Herzberg–Teller approaches including Duschinsky effect
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DFT studies for three Cu(II) coordination polymers: Geometrical and electronic structures, g factors and UV–visible spectra
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Ding, Chang-Chun
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DFT studies of aggregation induced energy splitting and excitonic diversification in benzene and anthracene multimers
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DFT study of formaldehyde adsorption on vacancy defected graphene doped with B, N, and S
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7 p.
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DFT study of gadolinium aluminohydrides and aluminofluorides
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DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces
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DFT study of optoelectronic and magnetic properties of a novel type perovskites
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DFT study of [Pt(Cl)2L] complex (L = rubeanic acid) and its derived compounds with DNA purine bases
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DFT study of reaction processes of methane combustion on PdO(100)
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8 p.
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| 947 |
DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te)
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DFT study on Al-integrated nitrogen-doped C60-fullerene for nitrous oxide reduction and carbon monoxide oxidation
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DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution)
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DFT study on stability and H2 adsorption activity of bimetallic Au79−
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7 p.
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DFT study on tailoring the structural, electronic and optical properties of bilayer graphene through metalloids intercalation
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DFT study on the effect of exocyclic substituents on the proton affinity of 1-methylimidazole
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Diagnostics of solar chromosphere plasma based on observations of millimeter radiation
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Dielectric constant of disordered phases of the smallest monoalcohols: Evidence for the hindered plastic crystal phase
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Dielectric properties of acetonitrile confined in carbon nanotubes
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Differences in intermolecular interactions between 4-hydroxycoumarin and 7-hydroxycoumarin studied by terahertz spectroscopy and density functional theory
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Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation
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Diffuse-functions effects on theoretical calculation of disulfide dianion in water
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Diffusion and adsorption of dimers on reconstructed Pt(110) surfaces: First principle and EAM studies
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Diffusion effects on the determination of surface catalysis in Inductively Coupled Plasma facility
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Diffusion mechanism of H and O at the interstitial sites of a Ti-Zr alloy sorbent: A first-principles investigation
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Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters
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Diffusion of Brownian particles in a tilted periodic potential under the influence of an external Ornstein–Uhlenbeck noise
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Diffusion of carbon and nitrogen in TC4 titanium alloy plasma electrolytic saturation
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Diffusion of hydrocarbon in zeolite and effect due to pore topology: Neutron scattering and MD simulation studies
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Diffusion of spherical solutes: A fractional molecular-hydrodynamic study of solvent dependence
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Direct and solvent-assisted thione–thiol tautomerism in 5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione: Experimental and molecular modeling study
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Direct observation of the change in transient molecular structure of 9,9′-bianthryl using a 10 fs pulse UV laser
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Dissociating diatomic molecules in ultrafast and intense light
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