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                             4350 gevonden resultaten
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
 1-10 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
 1-10 C p. 350-359
 artikel
3 Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction Ding, Xiaokang
1-10 C p.
 artikel
4 Ab initio calculation on the low-lying excited states of Si 2 + cation including spin–orbit coupling Liu, Yanlei
 2013
 1-10 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.
1-10 C p.
 artikel
6 Ab initio calculations of the ground and excited states of the YN molecule including spin–orbit effects Farhat, A.
 2014
 1-10 C p. 33-43
11 p.
 artikel
7 Ab initio diagnosis of isomerization pathway of diphosphene and diphosphinylidene Sinha Ray, Suvonil
1-10 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
 1-10 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
1-10 C p.
 artikel
10 Ab initio molecular dynamics of the reaction of quercetin with superoxide radical Lespade, Laure
 2016
 1-10 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
1-10 C p.
 artikel
12 Ab initio photodynamics of model EUV photoresists Chalabala, Jan
 2018
 1-10 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
 1-10 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
 1-10 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
 1-10 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
1-10 C p.
 artikel
17 Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters Muz, İskender
 2013
 1-10 C p. 14-21
8 p.
 artikel
18 Ab initio studies of novel carbon nitride phase C2N2(CH2) Wei , Qun
 2013
 1-10 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
 1-10 C p. 1-6
 artikel
20 Ab initio study of hydrocarbon prismanes and their substituted derivatives Salem, Mahmoud A.
 2019
 1-10 C p. 25-29
 artikel
21 Ab-initio study of intermolecular interaction and structure of liquid cyclopentasilane Lam, Pham Tien
 2012
 1-10 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
 1-10 C p. 35-41
7 p.
 artikel
23 Ab initio study of palladium dichloride PdCl2 and its anion PdCl2 − Kurosaki, Yuzuru
1-10 C p.
 artikel
24 Ab-initio study of structural, electronic, elastic, phonon properties, and phase transition path of sodium selenite Kurkcu, Cihan
1-10 C p.
 artikel
25 Ab initio study of the structural properties of acetonitrile–water mixtures Chen, Jinfan
 2015
 1-10 C p. 87-97
11 p.
 artikel
26 Ab initio study of zinc chloride dication ZnCl2+ in the gas phase Fišer, J.
 2014
 1-10 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.
1-10 C p.
 artikel
28 Ab initio study on the excited state proton transfer mediated photophysics of 3-hydroxy-picolinic acid Rode, Michał F.
 2012
 1-10 C p. 41-48
8 p.
 artikel
29 Ab initio treatment of gas phase GeO2+ doubly charged ion Mogren Al Mogren, M.
 2015
 1-10 C p. 13-17
 artikel
30 A boiling point prediction method based on machine learning for potential insulating gases Liu, Wei
1-10 C p.
 artikel
31 About diverse behavior of the molecular electric properties upon spatial confinement Kozłowska, Justyna
 2015
 1-10 C p. 98-105
8 p.
 artikel
32 About mobility thickness dependence in molecularly doped polymers Tyutnev, A.P.
 2017
 1-10 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.
1-10 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
 1-10 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
 1-10 C p. 52-63
 artikel
36 Absorption of colored phenolphthalein dianion in aqueous solution: a theoretical analysis Kostjukov, Victor
1-10 C p.
 artikel
37 A canonical approach to forces in molecules Walton, Jay R.
 2016
 1-10 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
 1-10 C p. 60-64
5 p.
 artikel
39 A case study of dispersion behaviors of TiC nanoparticles in molten Al Zhang, Xuehong
1-10 C p.
 artikel
40 Accelerating water wet-dry phase transitions in a one-dimensional carbon nanotube Meng, X.W.
1-10 C p.
 artikel
41 Accessing the applicability of the MBE approach for constructing potential energy surfaces of nitrogen clusters Zhu, Yongfa
1-10 C p.
 artikel
42 Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH Otto, Frank
1-10 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
 1-10 C p. 117-124
8 p.
 artikel
44 Accurate calculation of binding energies for molecular clusters – Assessment of different models Friedrich, Joachim
 2016
 1-10 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
 1-10 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
 1-10 C p. 172-179
8 p.
 artikel
47 Accurate potential energy surfaces for the excited state of CF2 molecule Yin, Ruilin
1-10 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
 1-10 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
 1-10 C p. 62-72
11 p.
 artikel
50 Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses Mounica, P.
1-10 C p.
 artikel
51 A chemical kinetics simulation of plasma-catalytic dry reforming Wang, Shengfei
1-10 C p.
 artikel
52 Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy Kumar Rawat, Ashwini
1-10 C p.
 artikel
53 Achieving ultrafast topologically-protected vibrational energy transfer in a dimer chain Hsieh, Chang-Yu
 2018
 1-10 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
 1-10 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
 1-10 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
 1-10 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
 1-10 C p. 46-53
8 p.
 artikel
58 A combined crossed molecular beams and theoretical study of the reaction CN+C2H4 Balucani, Nadia
 2015
 1-10 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
 1-10 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
 1-10 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.
1-10 C p. 44-52
 artikel
62 A comparative analysis of powder ENDOR spectra of aromaticand aliphatic radicals byexact and 1st order simulation Erickson, Roland
1-10 C p.
 artikel
63 A comparative analysis of UV–vis transitions in hetaryl and ferrocenyl thioketones Matczak, Piotr
1-10 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
 1-10 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
1-10 C p.
 artikel
66 A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction Bai, Yuwen
1-10 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
 1-10 C p. 198-206
9 p.
 artikel
68 A comparison between nitroxide and hydrazyl free radicals in selective alcohols oxidation Shakir, Ahmed J.
 2017
 1-10 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
1-10 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
 1-10 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
 1-10 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.
1-10 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
 1-10 C p. 185-191
 artikel
74 A Computational approach toward organometallic ruthenium(II) compounds with tunable hydrolytic properties Kuznetsov, Aleksey E.
1-10 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
1-10 C p.
 artikel
76 A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV–visible spectrum Chattopadhyay, Anjan
1-10 C p. 98-105
 artikel
77 A computational prediction of a novel quasi hexagonal Al2SSi semiconductor monolayer Shirnezhad, Tahereh
1-10 C p.
 artikel
78 A computational study of adhesion between rubber and metal sulfides at rubber–brass interface Ling, Chian Ye
 2015
 1-10 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
 1-10 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.
1-10 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
1-10 C p.
 artikel
82 Acoustic and spectroscopic investigation of sodium salicylate with potassium chloride/sodium bicarbonate: A volumetric and thermodynamic study Choudhary, Mashahid Hussain
1-10 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
 1-10 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
 1-10 C p. 70-80
 artikel
85 Activated barrier crossing dynamics in the non-radiative decay of NADH and NADPH Blacker, Thomas S.
 2013
 1-10 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
1-10 C p.
 artikel
87 Adamsite and chloropicrin molecular adsorption studies on novel green phosphorene nanotube – First-principles investigation Nagarajan, V.
1-10 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
 1-10 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
1-10 C p.
 artikel
90 A deeper look into Herzberg-Teller vibronic coupling effect and spectroscopic signature of non-Condon systems Toutounji, Mohamad
 2019
 1-10 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
 1-10 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
 1-10 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
 1-10 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
1-10 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
1-10 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
 1-10 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
 1-10 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
1-10 C p.
 artikel
99 A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2 Chen, Hao
 2018
 1-10 C p. 60-67
 artikel
100 A DFT study of the interaction between large PAHs and atomic chlorine or hydrogen chloride molecule: Toward a modelling of the influence of chlorinated species on the trapping of water by soot Garcia-Fernandez, C.
 2017
 1-10 C p. 46-55
10 p.
 artikel
101 A DFT study on photodissociation of the palladium tetrachloride anion PdCl4 2− in solution Anzai, Aiko
1-10 C p.
 artikel
102 A DFT study on protic solvent assisted tautomerization of heterocyclic thiocarbonyls Jayasree, Elambalassery G.
1-10 C p.
 artikel
103 A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide Zhang, Yu-ying
 2018
 1-10 C p. 19-27
 artikel
104 A DFT study on the failure mechanism of Al2O3 film by various point defects in solution Zhang, Chuan-Hui
 2018
 1-10 C p. 48-56
 artikel
105 Adiabatic versus diabatic approach to multichannel Coulomb scattering for mutual neutralisation reaction H + + H - → H 2 ∗ → H ( 1 ) + H ( n ) Volkov, M.V.
 2015
 1-10 C p. 57-64
8 p.
 artikel
106 Adjacent keto and enol groups in photochemistry of a cyclic molecule: Products, mechanisms and dynamics Shemesh, Dorit
 2018
 1-10 C p. 177-186
 artikel
107 Adsorption and decomposition of H 2 S on C 2 N sheet with embedded manganese atom: First-principles calculations Zuntu Abdullahi, Yusuf
1-10 C p.
 artikel
108 Adsorption and decomposition properties of HMX on MgH2(1 1 0) surface: A first Principles study Zhang, Yang
1-10 C p.
 artikel
109 Adsorption and desorption mechanism of toluene gas by iron modified activated carbon fiber Wu, Wenjuan
1-10 C p.
 artikel
110 Adsorption and diffusion mechanism of Cs+ by potassium copper ferrocyanide-functionalized mesoporous silica channels: Molecular dynamics simulations Yu, Xingyu
1-10 C p.
 artikel
111 Adsorption and dynamics in cylindrical pore: Molecular dynamics and classical density functional theory study Zhou, Shiqi
1-10 C p.
 artikel
112 Adsorption and electronic states of morin on TiO2 nanoparticles Zdyb, Agata
 2014
 1-10 C p. 61-66
6 p.
 artikel
113 Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide Oliveira, Ricardo R.
1-10 C p.
 artikel
114 Adsorption and reaction mechanism of UDMH and O2 on Cu2O (111) surface: A combined first-principles and reactive molecular dynamics study Wang, Hao-yang
1-10 C p.
 artikel
115 Adsorption and sensing performances of Rh-embedded PtSe2 monolayer upon CO and HCHO in dry-type reactors: A first-principles study Zhao, Qi
1-10 C p.
 artikel
116 Adsorption and work function type sensing of SF6 decompositions (SO2, SOF2, SO2F2, H2S and HF) based on Fe and Cu decorated B4CN3 monolayer. A first-principles study Ahmad, Hamza
1-10 C p.
 artikel
117 Adsorption behaviors of CO, H2O, CH4, H2S, H2 and NH3 gases on Cu-doped MoO3 monolayer: A first-principles study Wang, Yuchen
1-10 C p.
 artikel
118 Adsorption mechanism of water molecules on the surface of ZnO-SAW sensors Jin, Min
1-10 C p.
 artikel
119 Adsorption of atomic and molecular monolayers on Pt-supported graphene Stachová, Markéta
1-10 C p.
 artikel
120 Adsorption of Benzene-1,4-diol, 3-Methyl-1,2-cyclopentanedione and 2,6-Dimethoxyphenol on aluminium (111) plane using density functional theory calculations Mohamad Sidik, Mohamad Sabri
1-10 C p.
 artikel
121 Adsorption of butyl xanthate on arsenopyrite (001) and Cu2+-activated arsenopyrite (001) surfaces: A DFT study Dai, Pulin
1-10 C p.
 artikel
122 Adsorption of CH3I on Ag(1 1 1) and Ag2O(1 1 1) surface: A density functional theory study Yang, Lin
1-10 C p. 35-40
 artikel
123 Adsorption of CO2 on mechanochemically synthesized silicon oxycarbide composites Grishin, Ilia
1-10 C p.
 artikel
124 Adsorption of ethylene carbonate on lithium cobalt oxide thin films: A synchrotron-based spectroscopic study of the surface chemistry Fingerle, Mathias
 2017
 1-10 C p. 19-24
 artikel
125 Adsorption of lithium ions from liquid resources by dual surfactant rod mesoporous composite lithium-ion sieve PVB-HTO-1 Lin, Mengyu
1-10 C p.
 artikel
126 Adsorption of molecules on C3N nanosheet: A first-principles calculations Bafekry, A.
 2019
 1-10 C p.
 artikel
127 Adsorption of NH 3 , HCHO and C 6 H 6 onto Y-modified MoS 2 monolayer : A DFT study Yin, Jiantao
1-10 C p.
 artikel
128 Adsorption of ɳ2 (O, C)-tilted formaldehyde geometry on transition metal substituted p(2 × 1) SnO2 (110) surface: A first-principles analysis Gulshanah, Shaheen
1-10 C p.
 artikel
129 Adsorption of O, O2 and CO on iridium clusters and the investigations of their stability Tayyem, Muna
 2017
 1-10 C p. 10-15
6 p.
 artikel
130 Adsorption of probe molecules to investigate by EPR the redox properties of silver loaded on ceria Skaf, Mira
 2019
 1-10 C p. 131-137
 artikel
131 Adsorption of SF6 gas and insulating oil decomposition gas by CoO-doped SnSe monolayer in various environments: A study of strong adsorption performance Zhang, Xiaobo
1-10 C p.
 artikel
132 Adsorption properties of Cr modified GaN monolayer for H2, CO, C2H2 and C2H4 Liu, Yupeng
1-10 C p.
 artikel
133 Adsorption studies of ethanol and butanol on Co3O4 nanostructures – A DFT study Nagarajan, V.
 2017
 1-10 C p. 61-68
8 p.
 artikel
134 Adsorption studies of trimethyl amine and n-butyl amine vapors on stanene nanotube molecular device – A first-principles study Bhuvaneswari, R.
 2018
 1-10 C p. 78-85
 artikel
135 Advanced hydrogen adsorption on benzene: Cation-π interaction effects Petrushenko, I.K.
1-10 C p.
 artikel
136 Advanced models for vibrational–chemical coupling in multi-temperature flows Kustova, E.
 2016
 1-10 C p. 1-13
13 p.
 artikel
137 Advanced Vibrational Spectroscopies, dedicated to Dr. Edwin J. Heilweil on the occasion of his 60th birthday Cheatum, Christopher M.
1-10 C p. 1-2
 artikel
138 Advancing perovskite solar cells: Inorganic CCTS hole-transporting material for enhanced efficiency and stability Sari, Fahriye
1-10 C p.
 artikel
139 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 Sai Prasad, M.B.
1-10 C p.
 artikel
140 A fast hybrid method for constructing multidimensional potential energy surfaces from ab initio calculations: A new global analytic PES of NH2 system Zhai, Huanchen
 2015
 1-10 C p. 57-64
8 p.
 artikel
141 A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite Nouri, Toufik
1-10 C p.
 artikel
142 A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol Yadav, Vivek K.
 2012
 1-10 C p. 36-42
7 p.
 artikel
143 A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells Karmakar, Anwesa
 2013
 1-10 C p. 13-21
9 p.
 artikel
144 A first-principles study on the impact of different interface bonding configurations and proportions on the transition to metallic characteristics in two-dimensional C-BN heterostructures Li, Jia
1-10 C p.
 artikel
145 A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions Li, Hsueh-Chien
 2015
 1-10 C p. 9-16
8 p.
 artikel
146 A first-principle study on the formation and migration of AlH3 defect on (1 1 2) NaAlH4 surface Liu, Chuan
1-10 C p.
 artikel
147 A flexible transition state searching method for atmospheric reaction systems Lin, Xiao-Xiao
1-10 C p. 21-31
 artikel
148 A fluorescence study on the local environment of hydrogels: Double-network hydrogels having extraordinarily high mechanical strength and its constituent single-network hydrogels Hattori, Tatsuya
 2013
 1-10 C p. 172-177
6 p.
 artikel
149 A four-component Fock-space coupled cluster investigation of the XMn(CO)5, (X=Cl, Br and I) photoelectron spectra Nikoobakht, Behnam
 2017
 1-10 C p. 339-345
 artikel
150 A four-dimensional Numerov approach and its application to the vibrational eigenstates of linear triatomic molecules – The interplay between anharmonicity and inter-mode coupling Kuenzer, Ulrich
 2019
 1-10 C p. 88-99
 artikel
151 A fragment-based approach to evaluate the performance of AMOEBA polarizable force field on charge-carrier electronic polarization Zhao, Xiaobo
1-10 C p. 84-91
 artikel
152 A generalized recipe to construct elementary or multi-step reaction paths via a stochastic formulation: Application to the conformational change in noble gas clusters Talukder, Srijeeta
 2014
 1-10 C p. 5-14
10 p.
 artikel
153 A GGA + vdW study on electronic properties and optoelectronic functionality of Cd-doped tetragonal CH3NH3PbI3 for photovoltaics Han, Xiaoping
1-10 C p.
 artikel
154 Aggregate behavior in amphiphilic coil/rod block copolymer solutions Han, Xiang-Gang
1-10 C p.
 artikel
155 Aggregation behavior in unsymmetrically substituted metal-free phthalocyanines Kobak, Rabia Zeynep Uslu
 2015
 1-10 C p. 91-97
 artikel
156 Ag nanoparticles-decorated porous nanoplates for enhanced photocatalytic performance and SERS activity Mao, Yaoquan
1-10 C p.
 artikel
157 A heavy Rydberg quantum defect analysis of the perturbed D ( 0 u + ) ion-pair state of Br2 Donovan, Robert J.
 2015
 1-10 C p. 145-148
4 p.
 artikel
158 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 Ghosh, Jayanta
 2017
 1-10 C p. 78-89
 artikel
159 Air–water microwave plasma torch as a NO source for biomedical applications Ferreira, C.M.
 2012
 1-10 C p. 248-254
7 p.
 artikel
160 A kinetic study on decomposition of proton-bound dimer using data obtained by ion mobility spectrometry Jazan, Elham
 2014
 1-10 C p. 30-35
6 p.
 artikel
161 A Laser Induced Breakdown Spectroscopy application based on Local Thermodynamic Equilibrium assumption for the elemental analysis of alexandrite gemstone and copper-based alloys De Giacomo, A.
 2012
 1-10 C p. 233-238
6 p.
 artikel
162 Aldehyde-derivatized indoles as fluorescent probes for hydration environments You, Min
 2019
 1-10 C p.
 artikel
163 Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling Krauter, Caroline M.
 2017
 1-10 C p. 286-293
 artikel
164 Algebraic vibrational description of the symmetric isotopologues of CO2: 13 C 16 O2, 12 C 18 O2 and 12 C 17 O2 Bermúdez-Montaña, M.
1-10 C p.
 artikel
165 Alkali-free synthesis of hexagonal star-like Fe-ethylene glycol (Fe-EG) complex and subsequently decomposition to α-Fe2O3 and Fe3O4/α-Fe/C composites Ni, Jia
1-10 C p.
 artikel
166 Alkaline-earth metal doping in spinel LiMn2O4 cathode materials for Li-ion batteries: Insights from first-principles calculations Liu, Wenhua
1-10 C p.
 artikel
167 All-optical poling and second harmonic generation diagnostic of layer-by-layer assembled photoactive polyelectrolytes Aldea-Nunzi, G.
 2013
 1-10 C p. 7-14
8 p.
 artikel
168 A local instantaneous surface method for extracting membrane elastic moduli from simulation: Comparison with other strategies Allolio, Christoph
 2018
 1-10 C p. 31-43
 artikel
169 Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate Hashimoto, Sena
1-10 C p.
 artikel
170 A maximum entropy principle approach to a joint probability model for sequences with known neighbor and next neighbor pair probabilities Lou, Hongfeng
1-10 C p.
 artikel
171 Amino acids assisted growth of methylammonium lead iodide cuboidal crystals for solar cell applications Ojha, Saurav K.
1-10 C p.
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172 Amino acids recognition by water-soluble uncharged porphyrin tweezers: Spectroscopic evidences in high optical density solutions Villari, Valentina
 2012
 1-10 C p. 118-123
6 p.
 artikel
173 Ammonia nanotubes and their interactions with coinage metals Mohajeri, Afshan
 2014
 1-10 C p. 159-165
7 p.
 artikel
174 A model for cooperativity of kinesin-4 motors by communicating through the microtubule track Xie, Ping
1-10 C p.
 artikel
175 A model of pre-reaction complexes Özkılıç, Yılmaz
1-10 C p.
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176 A modified model for estimating excess adsorption of methane in moist nanoporous silica Wang, Dongbo
1-10 C p.
 artikel
177 A molecular dynamics simulations study on the modification of aqueous solution structure and dynamics in presence of monovalent salts: An electronic continuum correction approach and effect of ion size Parida, Chinmay
1-10 C p.
 artikel
178 A molecular dynamics simulation study of the association of 1,1′-binaphthyl-2,2′-diyl hydrogenphosphate enantiomers with a chiral molecular micelle Morris, Kevin F.
 2014
 1-10 C p. 36-43
8 p.
 artikel
179 A molecular electron density theory study of the chemo- and regioselective [3 + 2] cycloaddition reactions between trifluoroacetonitrile N-oxide and thioketones Emamian, Saeedreza
 2018
 1-10 C p. 128-137
 artikel
180 A molecular insight into the aggregation of cisplatin in aqueous solutions Sami, Reihaneh
1-10 C p.
 artikel
181 A monotonic increase of formal metal–metal bond orders from one to five upon loss of carbonyl groups from binuclear benzene chromium carbonyls Wang, Hui
 2013
 1-10 C p. 49-56
8 p.
 artikel
182 A more accurate calculation method of trap state distribution based on transient photo-voltage measurement Lin, Zedong
1-10 C p.
 artikel
183 A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature Wang, Haobin
1-10 C p. 13-19
 artikel
184 A multimode-like scheme for selecting the centers of Gaussian basis functions when computing vibrational spectra Manzhos, Sergei
1-10 C p. 139-144
 artikel
185 An ab initio molecular dynamics study of the hydrogen bonded structure, dynamics and vibrational spectral diffusion of water in the ion hydration shell of a superoxide ion Choudhuri, Jyoti Roy
 2014
 1-10 C p. 105-112
8 p.
 artikel
186 An ab initio quantum chemical investigation of the structure and stability of ozone-water complexes Kumar, Pradeep
 2013
 1-10 C p. 214-221
8 p.
 artikel
187 An ab initio quantum dynamical analysis of the vibronic structure of the X 2 B g photoelectron spectral band of s-trans- 1 , 3 -butadiene Nikoobakht, Behnam
 2018
 1-10 C p. 654-662
 artikel
188 An ab initio study on the possibility of utilizing cationic and anionic cyanovinyl compounds as synthons Cyraniak, Adrianna
1-10 C p.
 artikel
189 An ab initio study on the stability of isolated borata-alkene synthons Cyraniak, Adrianna
1-10 C p.
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190 An accurate ab initio potential energy curve and the vibrational bound states of X 2 Σ u + state of H 2 - Srivastava, S.
 2012
 1-10 C p. 160-167
8 p.
 artikel
191 An adaptive immune optimization algorithm with dynamic lattice searching operation for fast optimization of atomic clusters Wu, Xia
 2014
 1-10 C p. 94-98
5 p.
 artikel
192 An alternative expression to the Sackur-Tetrode entropy formula for an ideal gas Nagata, Shoichi
 2018
 1-10 C p. 8-12
 artikel
193 Analysis of a surface hopping expansion that includes hops in classically forbidden regions Herman, Michael F.
 2014
 1-10 C p. 12-21
10 p.
 artikel
194 Analysis of electron configurations in terms of parity-supporting rotations returns the hydrogen spectrum with consequences for the orbital model Ogrodowicz, Roksana
1-10 C p.
 artikel
195 Analysis of librational modes of ice XI studied by Car–Parrinello molecular dynamics Gług, Maciej
 2015
 1-10 C p. 102-111
10 p.
 artikel
196 Analysis of nano-SiO2 affecting the acids diffusion in the interface between oil and cellulose paper Zhang, Jingwen
1-10 C p.
 artikel
197 Analysis of paramagnetic 3d ions (Cr3+ and Fe3+) centers in fluoroelpasolite Cs2NaGaF6 crystal by both DFT and SPM calculations Erbahar, D.
 2018
 1-10 C p. 93-100
 artikel
198 Analysis of quantum coherence in biology Khmelinskii, Igor
1-10 C p.
 artikel
199 Analysis of structure, bonding and thermal stability of group 15 doped boron clusters MBₙ − (M = As, Sb, Bi; n = 6, 8) Li, Zhou-Yang
1-10 C p.
 artikel
200 Analysis of the carrier transport in molecularly doped polymers using the multiple trapping model with the Gaussian trap distribution Tyutnev, Andrey
 2012
 1-10 C p. 88-93
6 p.
 artikel
201 Analysis of the local structure around Cr3+ centers in perovskite KMgF3 using both ab initio (DFT) and semi-empirical (SPM) calculations Emül, Y.
 2014
 1-10 C p. 52-60
9 p.
 artikel
202 Analysis of the non-Markovianity for electron transfer reactions in an oligothiophene-fullerene heterojunction Mangaud, E.
 2017
 1-10 C p. 90-102
 artikel
203 Analysis of the sensing performance of Ag-doped Ti3C2O2 MXene for characteristic gases in transformer oil Teng, Zhengfu
1-10 C p.
 artikel
204 Analysis of the structure and chemical bonding of C5H5ScB40: A density functional study Pei, Ling
1-10 C p.
 artikel
205 Analysis of the thermal fluctuations in inclusion complexes of genistein with β-cyclodextrin derivatives Venuti, Valentina
1-10 C p. 125-131
 artikel
206 Analysis of valence XPS and AES of C, N, O, and F-containing substances by DFT calculations using the model molecules Endo, Kazunaka
 2015
 1-10 C p. 31-39
9 p.
 artikel
207 Analysis of ZFS parameters and local structure in Cr3+ ion doped into A2CdF4 (A=Cs, K) fluorine compounds Açıkgöz, Muhammed
 2016
 1-10 C p. 38-43
6 p.
 artikel
208 Analytical continuation in coupling constant method; application to the calculation of resonance energies and widths for organic molecules: Glycine, alanine and valine and dimer of formic acid Papp , P.
 2013
 1-10 C p. 8-13
6 p.
 artikel
209 Analytical solutions of the Poisson-Boltzmann equation within an interstitial electrical double layer in various geometries Saboorian-Jooybari, Hadi
 2019
 1-10 C p. 147-162
 artikel
210 Analytical treatment of the structure for systems interacting via core-softened potentials Bretonnet, Jean-Louis
1-10 C p.
 artikel
211 Analyzing total optical absorption coefficient of impurity doped quantum dots in presence of noise with special emphasis on electric field, magnetic field and confinement potential Mandal, Arkajit
 2015
 1-10 C p. 149-158
10 p.
 artikel
212 An analysis of nonadiabatic ring-polymer molecular dynamics and its application to vibronic spectra Richardson, Jeremy O.
 2017
 1-10 C p. 124-134
 artikel
213 An analysis of tetrahydrocannabinol (THC) and its analogs using surface enhanced Raman Scattering (SERS) Islam, Syed K.
1-10 C p.
 artikel
214 An analytical formula For He-Ne Van der Waals potential without any adjustable parameters Sheng, Xiaowei
 2017
 1-10 C p. 56-60
5 p.
 artikel
215 An analytically solvable reaction-diffusion model for chemical dynamics in solutions Saravanan, Rajendran
1-10 C p.
 artikel
216 A naproxen complex of dysprosium intercalates into calf thymus DNA base pairs Yang, Mengsi
 2014
 1-10 C p. 1-5
5 p.
 artikel
217 Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation Cao, Zhigang
1-10 C p.
 artikel
218 An efficient error-correction model to investigate the rotational structure and microwave spectrum of Ar–AgF complex Tian, Yanshan
1-10 C p.
 artikel
219 An efficient pseudo-spectral method for the description of atomic electronic wave functions – Application to the hydrogen atom in a uniform magnetic field Woywod, Clemens
 2018
 1-10 C p. 299-314
 artikel
220 An electronic approach to understanding the kinetics of hydrogen peroxide formation Ashurov, M.H.
1-10 C p.
 artikel
221 A neutron diffraction study of the crystal of benzoic acid from 6 to 293K and a macroscopic-scale quantum theory of the lattice of hydrogen-bonded dimers Fillaux, François
 2016
 1-10 C p. 26-35
10 p.
 artikel
222 A neutron scattering study on the stability of trehalose mycolates under thermal stress Migliardo, F.
 2013
 1-10 C p. 70-74
5 p.
 artikel
223 A neutron-X-ray, NMR and calorimetric study of glassy Probucol synthesized using containerless techniques Weber, J.K.R.
 2013
 1-10 C p. 89-92
4 p.
 artikel
224 An evaluation of the self-diffusion coefficient of liquid hydrogen via the generic van der Waals equation of state and modified free volume theory Nagashima, H.
1-10 C p.
 artikel
225 A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex Liu, Li
1-10 C p.
 artikel
226 A new acetal as a fluorescent probe for highly selective detection of Fe3+ and its application in bioimaging Wang, Min
 2019
 1-10 C p.
 artikel
227 A new family of star-like icosahedral structures for small cobalt clusters Aguilera-Granja, F.
 2013
 1-10 C p. 106-111
6 p.
 artikel
228 A new global potential energy surface of CaH2 system constructed with neural network method and dynamics studies of the Ca(4s 2 1 S) + H2 reaction Liu, Fenghua
1-10 C p.
 artikel
229 A new global potential energy surface of X2A′ state of Li2H system and quantum dynamics calculation of the H + Li2 → Li + LiH reaction Li, Wentao
1-10 C p.
 artikel
230 A new insight into the sensing mechanism of thiazole-substituted pyrazoline fluorescent sensor for the detection of picric acid Feng, Yu
1-10 C p.
 artikel
231 A new mechanism of HNO3 from the reaction of NO2, ClO and water molecule in the Gas-Phase and at the Air-Water interface Mu, Ruxue
1-10 C p.
 artikel
232 A new method for theoretical calculation of atomic hyperfine structure Zhao, YuKuo
1-10 C p.
 artikel
233 A new perfluorinated peroxynitrate, CF3CF2CF2CF2OONO2. Synthesis, characterization and atmospheric implications Bossolasco, Adriana G.
 2014
 1-10 C p. 11-16
6 p.
 artikel
234 A new potential energy surface and state-to-state quantum dynamics of the Li  +  HF → H  +  LiF reaction Liu, Xinguo
1-10 C p. 66-71
 artikel
235 A new technique of lithium isotope extraction and separation: Flotation complexation extraction Wang, Zhanqin
1-10 C p.
 artikel
236 An exactly solvable model of polymerization Lushnikov, A.A.
 2017
 1-10 C p. 133-139
7 p.
 artikel
237 An experimental and DFT study on free radical scavenging activity of hesperetin Schiff bases Sykula, Anna
 2019
 1-10 C p. 91-103
 artikel
238 An experimental and theoretical exploration of the impact of co-solvent on the micellization behaviour of ionic surfactants Fatma, Ishrat
1-10 C p.
 artikel
239 An experimental and theoretical investigation of the structure of synthesized ZnO powder Kaygili, Omer
1-10 C p. 273-279
 artikel
240 An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride Holland, D.M.P.
1-10 C p.
 artikel
241 An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures Zeinalipour-Yazdi, Constantinos D.
1-10 C p.
 artikel
242 An experimental test for the mass independent isotopic fractionation mechanism proposed for ozone Robert, François
 2019
 1-10 C p. 191-197
 artikel
243 Angle dependence in slow photon photocatalysis using TiO2 inverse opals Curti, Mariano
 2018
 1-10 C p. 33-38
 artikel
244 Anharmonic effect of the reactions related to cyano radical as reactant in fuel combustion mechanism Zhao, Rui
1-10 C p. 38-47
 artikel
245 Anharmonic Franck–Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyrimidine Yang, Ling
 2012
 1-10 C p. 126-136
11 p.
 artikel
246 Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3, (H2CO3)2, H2CO3-H2O and isotopologues Sagiv, Lior
 2018
 1-10 C p. 44-54
 artikel
247 An improved Lobatto discrete variable representation by a phase optimisation and variable mapping method Yu, Dequan
 2015
 1-10 C p. 41-51
11 p.
 artikel
248 An innovative approach to design readily synthesizable polymers for all-polymer solar cells Alsaiari, Norah Salem
1-10 C p.
 artikel
249 An insight into fine cassiterite recovery: A novel surfactant-phenylpropylhydroxamic acid and its adsorption mechanism Zhang, Mei
1-10 C p.
 artikel
250 An insight into interchain charge transfer through a photophysical study of purified conjugated nanoparticles system Raghav, Anubhav
1-10 C p.
 artikel
251 An insight into intramolecular blue-shifting CH⋯π hydrogen bonds in 1,3-hexadien-5-yne and its halogen-substituted derivatives Zhang, Lijuan
 2019
 1-10 C p. 58-68
 artikel
252 An interpretable hybrid Machine learning prediction of dielectric constant of alkali halide crystals Deng, Jiandong
1-10 C p.
 artikel
253 An investigation about the structures, thermodynamics and kinetics of the formic acid involved molecular clusters Zhang, Rui
 2018
 1-10 C p. 44-50
 artikel
254 An investigation on chemically and bio-reducing agent (Cucumis Sativus) derived Ni-doped ZnO nanoparticles for magnetic and photocatalytic applications Kaur, Manmeet
1-10 C p.
 artikel
255 An investigation on kinetic and thermodynamic parameters of methylene blue adsorption onto graphene-based nanocomposite Tran, Hoang V.
1-10 C p.
 artikel
256 Anionic and cationic influence on the nonlocal nonlinear optical response of ionic liquids Santos, Cássio E.A.
 2012
 1-10 C p. 33-36
4 p.
 artikel
257 Anisotropic electronic transport properties in two-dimensional ferroelectric In 2 Se 3 monolayer Deng, Zexiang
1-10 C p.
 artikel
258 Anomalous dielectric relaxation in solutions of rigid, dipolar asymmetric-top molecules in spherical solvent Grygiel, Krzysztof
1-10 C p.
 artikel
259 Anomalous phase behavior of excess iodide in room-temperature ionic liquid: 1-methyl-3-propylimidazolium iodide Abe, Hiroshi
 2018
 1-10 C p. 72-76
 artikel
260 A non-adiabatic wavepacket dynamical study of the low energy charge transfer process in the S3+ +H collision Łabuda, Marta
 2012
 1-10 C p. 165-170
6 p.
 artikel
261 A nonvolatile organic resistive switching memory based on lotus leaves Qi, Yiming
1-10 C p. 168-174
 artikel
262 An optimized deep convolutional neural network for yield prediction of Buchwald-Hartwig amination Zhao, Yanan
1-10 C p.
 artikel
263 An organic-inorganic hybrid hole transport bilayer for improving the performance of perovskite solar cells Liu, Guanchen
1-10 C p.
 artikel
264 Another look at structure of gold clusters Aun from perspective of phenomenological shell model Nhat, Pham Vu
 2017
 1-10 C p. 140-148
9 p.
 artikel
265 Another physical expression of the entropy for an ideal photon gas Nagata, Shoichi
 2019
 1-10 C p. 55-58
 artikel
266 A novel eco-friendly depressant Scutellaria Baicalensis Extract SBE and its performance on flotation separation of chalcopyrite from sphalerite: A combined experimental and mechanism investigation Yu, Juan
1-10 C p.
 artikel
267 A novel ligand swing-mediated active site coordination change of human apurinic/apyrimidinic endonuclease 1: A potential cytotoxic mechanism of nickel ion in the base excision repair Wu, Zhixiang
1-10 C p.
 artikel
268 A novel MoS2-modified hybrid nanodiamond/g-C3N4 photocatalyst for photocatalytic hydrogen evolution Su, Li-Xia
1-10 C p.
 artikel
269 A novel red-emitting fluorescent probe for the highly selective detection of Hg2+ ion with AIE mechanism Liu, Bing
1-10 C p.
 artikel
270 A novel system-bath Hamiltonian for vibration-phonon coupling: Formulation, and application to the relaxation of Si–H and Si–D bending modes of H/D:Si(100)-(2×1) Lorenz, U.
 2017
 1-10 C p. 69-80
 artikel
271 A novel topological crystalline insulator in planar pentacoordinate OsS2 monolayer Pang, Zhao-xia
1-10 C p.
 artikel
272 Antimicrobial activity of TiO2:Ag nanocrystalline heterostructures: Experimental and theoretical insights André, Rafaela S.
 2015
 1-10 C p. 87-95
9 p.
 artikel
273 Anti-Stokes fluorescence of oxazine 1 in solution with continuous wave laser excitation at 785nm Kumazaki, Shigeichi
 2013
 1-10 C p. 107-112
6 p.
 artikel
274 A numerical study of droplet impact on solid spheres: The effect of surface wettability, sphere size, and initial impact velocity Li, Xinxin
1-10 C p.
 artikel
275 A pared-down gas-phase kinetics for the chemical oxygen-iodine laser medium Pichugin, S.Yu.
 2013
 1-10 C p. 80-90
11 p.
 artikel
276 A permeable squeezed flow analysis of Maxwell fluid near a sensor surface with radiation and chemical reaction Salahuddin, T.
1-10 C p.
 artikel
277 A phenomenological study of yttria-stabilized zirconia at 1300K with the Green-Kubo formulation and equilibrium molecular dynamics Valadez Huerta, G.
 2017
 1-10 C p. 108-117
 artikel
278 A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters Zhang, Ronghua
1-10 C p.
 artikel
279 A post-collision internal energy model for O(3P)+SO2( X , 1 A 1 ) in DSMC based on Molecular Dynamics computations Parsons, Neal
 2014
 1-10 C p. 33-44
12 p.
 artikel
280 Application of decay- and evolution-associated spectra for molecular systems with spectral shifts or inherent inhomogeneities Braver, Yakov
 2019
 1-10 C p.
 artikel
281 Application of empirical hydration distribution functions around polar atoms for assessing hydration structures of proteins Matsuoka, Daisuke
 2013
 1-10 C p. 59-64
6 p.
 artikel
282 Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S >1/2 molecules Seth, Michael
 2012
 1-10 C p. 63-74
12 p.
 artikel
283 Application of particle-mesh Ewald summation to ONIOM theory Kobayashi, Osamu
 2015
 1-10 C p. 47-57
11 p.
 artikel
284 Application of state-to-state approach in estimation of thermally nonequilibrium reaction rate constants in mode approximation Arsentiev, I.V.
 2012
 1-10 C p. 73-80
8 p.
 artikel
285 Application of stochastic Liouville–von Neumann equation to electronic energy transfer in FMO complex Imai, Hajime
 2015
 1-10 C p. 134-141
 artikel
286 Applications of neural networks to dynamics simulation of Landau-Zener transitions Yang, Bianjiang
 2020
 1-10 C p.
 artikel
287 Applications of neural networks to the simulation of dynamics of open quantum systems Bandyopadhyay, Sayantan
 2018
 1-10 C p. 272-278
 artikel
288 Approximate analytical solutions to relativistic and nonrelativistic Pöschl–Teller potential with its thermodynamic properties Ikhdair, Sameer M.
 2013
 1-10 C p. 84-95
12 p.
 artikel
289 A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory Sugioka, Yuji
 2012
 1-10 C p. 189-196
8 p.
 artikel
290 A priori modeling of chemical reactions on computational grid platforms: Workflows and data models Rampino, S.
 2012
 1-10 C p. 192-198
7 p.
 artikel
291 A program system for self-consistent embedded potentials for ionic crystals Larsson, Ernst D.
1-10 C p.
 artikel
292 A QM/MM-MD study on protein electronic properties: Circular dichroism spectra of oxytocin and insulin Kitagawa, Yuya
 2012
 1-10 C p. 95-102
8 p.
 artikel
293 A quantum dynamical study of the photoelectron spectra and the Renner-Teller effect in BrCN and ClCN based on four-component potential energy hypersurfaces Tran, V.A.
1-10 C p. 151-162
 artikel
294 A quantum dynamics study of the benzopyran ring opening guided by laser pulses Saab, Mohamad
 2014
 1-10 C p. 93-102
10 p.
 artikel
295 A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities Zhou, Haihan
1-10 C p.
 artikel
296 A Quasi Quantum Treatment of the spin orbit state changing and conserving rotationally inelastic NO(X)-He collisions Zhang, Xia
 2018
 1-10 C p. 4-19
 artikel
297 A question of balance: Kinetic balance for electrons and positrons Dyall, Kenneth G.
 2012
 1-10 C p. 35-43
9 p.
 artikel
298 Are super-exponential luminescence decays possible? Palmeira, Tiago
 2014
 1-10 C p. 14-20
7 p.
 artikel
299 A revised study of the Li 2 + alkali-dimer using a model potential approach Rabli, Djamal
 2017
 1-10 C p. 23-29
 artikel
300 A revisit of the vapor–liquid interface of the Lennard-Jones fluid Liu, Hongqin
1-10 C p.
 artikel
301 A revisit to proline-catalyzed amination under basic conditions: Insight into the key intermediates and stereocontrolling transition state models for the reversal of enantioselectivity Fu, Aiping
 2015
 1-10 C p. 65-72
8 p.
 artikel
302 A set of cross sections and transport coefficients for electrons in HBr Šašić, O.
 2012
 1-10 C p. 154-159
6 p.
 artikel
303 A simple diatomic potential that prevents crystallization in supercooled liquids simulations Kerasidou, A.P.
1-10 C p. 91-94
 artikel
304 A simple lattice Monte Carlo simulation to model interfacial and crowded water rearrangements Roy, Ved Prakash
1-10 C p.
 artikel
305 A simple method to fabricate metal doped TiO2 nanotubes Aijo John, K.
 2019
 1-10 C p. 198-204
 artikel
306 A simple van’t Hoff law for calculating Langmuir constants in clathrate hydrates Lakhlifi, Azzedine
 2015
 1-10 C p. 53-60
 artikel
307 A simulation of free radicals induced oxidation of dopamine in aqueous solution Milovanović, Branislav
 2019
 1-10 C p. 26-30
 artikel
308 A spectroscopic and computational study of Al(III) complexes in cryolite melts: Effect of cation nature Nazmutdinov, Renat R.
 2013
 1-10 C p. 22-29
8 p.
 artikel
309 A spectroscopic approach to compare the quantum chemical calculations and experimental characteristics of some organic molecules; Benzene, Toluene, P-Xylene, P-Toluidine Kınaytürk, Neslihan Kaya
1-10 C p.
 artikel
310 A Spin-Boson Screening approach for unraveling dominant vibrational energy transfer pathways in molecular materials Chuntonov, Lev
 2017
 1-10 C p. 93-99
 artikel
311 A spin density functional calculations in electronic structures and magnetic properties of transition metal doped GaP Sukkabot, W.
 2019
 1-10 C p. 57-62
 artikel
312 Assessing the propensity toward ionization in nanosized clusters of protic ionic liquids by Ab-initio methods Le Donne, Andrea
1-10 C p.
 artikel
313 Assessing the structure of classical molecular optimal control landscapes Joe-Wong, Carlee
 2019
 1-10 C p.
 artikel
314 Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes Yu, Li-Juan
 2014
 1-10 C p. 166-177
12 p.
 artikel
315 Assignment of the vibrational spectrum of l-cysteine Parker, Stewart F.
 2013
 1-10 C p. 75-79
5 p.
 artikel
316 A statistical mechanics investigation about general aspects of wetting transition occurring in nonpolar neutral molecule system with a smooth solid wall Zhou, Shiqi
 2017
 1-10 C p. 31-46
 artikel
317 A study of donor-acceptor interaction in halogen bonded complexes of N-iodosuccinimide by 14N NQR Apih, T.
 2019
 1-10 C p. 12-17
 artikel
318 A study of gamma attenuation property of UHMWPE/Bi2O3 nanocomposites Abdalsalam, Alyaa H.
 2019
 1-10 C p. 92-98
 artikel
319 A study of the valence shell absolute photoabsorption, photoionisation and photodissociation cross sections and the photoionisation quantum efficiency of carbonyl sulphide Holland, D.M.P.
 2016
 1-10 C p. 151-159
9 p.
 artikel
320 A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations Holland, D.M.P.
 2016
 1-10 C p. 96-104
9 p.
 artikel
321 A study of the valence shell electronic structure and photoionisation dynamics of meta-dichlorobenzene and meta-bromochlorobenzene Potts, A.W.
 2013
 1-10 C p. 84-97
14 p.
 artikel
322 A study of the valence shell electronic structure and photoionisation dynamics of ortho-dichlorobenzene, ortho-bromochlorobenzene and trichlorobenzene Holland, D.M.P.
 2015
 1-10 C p. 61-75
 artikel
323 A study of the valence shell electronic structure and photoionisation dynamics of para-dichlorobenzene and para-bromochlorobenzene Powis, I.
 2013
 1-10 C p. 291-308
18 p.
 artikel
324 A study of the valence shell electronic structure and photoionisation dynamics of s-triazine Coriani, S.
1-10 C p. 115-124
 artikel
325 A study using physical sphere-in-contact models to investigate the structure of close-packed nanoparticles supported on flat hexagonal, square and trigonal lattices Zeinalipour-Yazdi, Constantinos D.
1-10 C p.
 artikel
326 Asymmetrical photoelectron angular distributions in ionization of NaK molecules driven by pump-probe femtosecond laser pulses Zhou, Min
1-10 C p.
 artikel
327 Asymmetric anion effects of anions in ionic liquids: Crystal polymorphs and magnetic properties Abe, Hiroshi
1-10 C p.
 artikel
328 Asymmetric electronic occupation in bimetallic single-atom dimers to accelerate spin-resolved oxygen evolution reaction Shan, Yun
1-10 C p.
 artikel
329 Asymmetric heat transfer from nanoparticles in lipid bilayers Potdar, Dipti
 2015
 1-10 C p. 22-29
8 p.
 artikel
330 Asymmetric Stark shift in an impurity doped dome-shaped quantum dot with wetting layer Niculescu, E.C.
 2017
 1-10 C p. 132-139
8 p.
 artikel
331 A systematic study of electron or hole transfer along DNA dimers, trimers and polymers Simserides, Constantinos
 2014
 1-10 C p. 31-41
11 p.
 artikel
332 A TD-CIS study of high-harmonic generation of uracil cation fragments Morassut, Chiara
1-10 C p.
 artikel
333 A test of the significance of intermolecular vibrational coupling in isotopic fractionation Herman, Michael F.
 2017
 1-10 C p. 11-19
 artikel
334 A theoretical characterization of multiple isomers of the He2I2 complex Valdés, Álvaro
 2012
 1-10 C p. 39-45
7 p.
 artikel
335 A theoretical investigation of the dictating forces in small amino acid conformational preferences: The case of glycine, sarcosine and N,N-dimethylglycine Cormanich, Rodrigo A.
 2013
 1-10 C p. 32-38
7 p.
 artikel
336 A theoretical investigation on multilayer silicon nanoribbons Zhang, Xiaohan
 2016
 1-10 C p. 72-78
7 p.
 artikel
337 A theoretical investigation on the predictability of genetic patterns Pinčák, Richard
1-10 C p.
 artikel
338 A theoretical model investigation of peptide bond formation involving two water molecules in ribosome supports the two-step and eight membered ring mechanism Wang, Qiang
1-10 C p. 1-11
 artikel
339 A theoretical perspective on segmental relaxation dynamics of model dendrimer Bhardwaj, Shelly
1-10 C p.
 artikel
340 A theoretical study for electronic and transport properties of covalent functionalized MoS2 monolayer Gao, Lijuan
 2017
 1-10 C p. 29-37
9 p.
 artikel
341 A theoretical study of Cs(I) adsorption on kaolinite basal surfaces Chen, Zhongcun
1-10 C p.
 artikel
342 A theoretical study of molecular structure, optical properties and bond activation of energetic compound FOX-7 under intense electric fields Tao, Zhiqiang
 2017
 1-10 C p. 122-131
10 p.
 artikel
343 A theoretical study of temperature dependence of cluster formation from sulfuric acid and ammonia Chon, Nara Lee
 2014
 1-10 C p. 60-66
7 p.
 artikel
344 A theoretical study of the mono-substituent effect of superhalogens on the geometric structure, electronic properties, and hydrolysis of cisplatin Cheng, Xin
1-10 C p.
 artikel
345 A theoretical study on electronic predissociation in the NeBr2 van der Waals molecule Hernández-Lamoneda, Ramón
 2012
 1-10 C p. 86-93
8 p.
 artikel
346 A theoretical study on laser cooling of silicon monofluoride Xia, Wensha
 2017
 1-10 C p. 29-34
 artikel
347 A theoretical study on mechanism and kinetics of the C2H3 + C2H3 recombination and the isomerization and dissociation of butadiene Pham, Tien V.
1-10 C p.
 artikel
348 A theoretical study on optical and charge transport properties of anthra-[1,2-b:4,3-b′:5,6-b″:8,7-b‴]tetrathiophene molecules Saranya, G.
 2014
 1-10 C p. 48-59
12 p.
 artikel
349 A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model Hirano , Kenji
 2013
 1-10 C p. 163-166
4 p.
 artikel
350 A theoretical study on the equilibrium structures, vibrational frequencies and photoelectron spectroscopy of thiocarbonyl fluoride by using density functional and coupled-cluster theories Huang, Cyong-Huei
 2014
 1-10 C p. 99-105
7 p.
 artikel
351 A theoretical study on the interaction of orthosilicic acid with water molecules Petrushenko, I.K.
1-10 C p.
 artikel
352 A theoretical study on the photodissociation mechanism of acetyl fluoride (CH3C(O)F) involving S0, S1, and T1 states Song, Xinli
 2017
 1-10 C p. 95-101
7 p.
 artikel
353 A thermodynamic-based approach for the resolution and prediction of protein network structures Flashner-Abramson, Efrat
 2018
 1-10 C p. 20-30
 artikel
354 A 1,3,4-thiadiazole functionalized Schiff base based fluorescence enhancement and colorimetric probe for detection of Cu (II) ion and its potential applications Zhao, Jianing
1-10 C p.
 artikel
355 Atmosphere-dependent synthesis of BiVO₄ and its photocatalytic performance on methylene blue dye degradation Chandel, Abhishek
1-10 C p.
 artikel
356 Atom classification with Machine Learning and correlations among physical properties of ZnO nanoparticle Kurban, Hasan
1-10 C p.
 artikel
357 Atomic mass dependence of the nuclear quantum effect in NH 4 + ( H 2 O ) Kuwahata, Kazuaki
1-10 C p.
 artikel
358 Atomistically informed melting models for aluminum nanocrystals Mathur, Nilkumar
 2019
 1-10 C p. 188-198
 artikel
359 Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2 Kumar Mazumder, Sanjoy
1-10 C p.
 artikel
360 Atomistic simulations of the swelling behaviour of Na-montmorillonite in mixed NaCl and CaCl2 solutions Akinwunmi, Bukunmi
1-10 C p.
 artikel
361 Atomistic understanding of gas separation through nanoporous DDR-type zeolite membrane Hasanzadeh, Amir
1-10 C p.
 artikel
362 Atom-resolved AFM imaging of calcite nanoparticles in water Imada, Hirotake
 2013
 1-10 C p. 193-195
3 p.
 artikel
363 ATR-FTIR study of the isosbestic point in water solution of electrolytes De Ninno, A.
1-10 C p. 266-272
 artikel
364 A tribute to Robin Hochstrasser Hamm, Peter
 2013
 1-10 C p. 1-7
7 p.
 artikel
365 A true solubility versus the observed one for metal sodium in its molten chloride Shimkevich, A.L.
1-10 C p.
 artikel
366 Attochemistry of hydrogen bonded amide and thioamide model complexes in protein following vertical ionization Chandra, Sankhabrata
1-10 C p.
 artikel
367 Attosecond spectroscopy Smirnova, Olga
 2013
 1-10 C p. 1-2
2 p.
 artikel
368 Attractive Bose-Einstein condensates in anharmonic traps: Accurate numerical treatment and the intriguing physics of the variance Alon, Ofir E.
 2018
 1-10 C p. 287-298
 artikel
369 Auger decay rates of core hole states using equation of motion coupled cluster method Ghosh, Aryya
 2017
 1-10 C p. 160-164
 artikel
370 Au nanostructures with controllable morphology in porous anodic aluminum oxide templates Xu, Qiaoling
1-10 C p.
 artikel
371 Autoionization rate constants of zero electron kinetic energy Rydberg states Mineo, H.
 2012
 1-10 C p. 74-81
8 p.
 artikel
372 Azido alkanes as convenient reporters for mobility within lipid membranes Varner, Clyde
1-10 C p. 20-26
 artikel
373 Ballistic energy transport via perfluoroalkane linkers Rubtsova, Natalia I.
 2013
 1-10 C p. 16-21
6 p.
 artikel
374 Band gap analysis and correlation with glass structure in phosphate glasses melted with various allotropes of carbon Sendova, Mariana
1-10 C p.
 artikel
375 Bandgap tuning of C3N monolayer: A first-principles study Xie, Liyan
 2019
 1-10 C p. 40-46
 artikel
376 Band structures tuning for 2D porous graphene-like sheets with specific CN stoichiometric ratio: Theoretical investigation Yang, Chunhua
 2019
 1-10 C p. 104-112
 artikel
377 Basis set truncation further clarifies vibrational coherence spectra Turner, Daniel B.
1-10 C p.
 artikel
378 Ba/Sn induced high temperature phase and microstructure evolution of silica aerogel via co-precursor sol–gel method Shi, Tianquan
1-10 C p.
 artikel
379 BC cone-shaped anodes for lithium-ion batteries Mahal, Ahmed
1-10 C p.
 artikel
380 Behavior of the fullerene/water system under liquid and liquid–vapor conditions: A molecular dynamics approach Godínez-Pastor, José Luis
1-10 C p.
 artikel
381 Behavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations Parra, José G.
 2019
 1-10 C p. 138-149
 artikel
382 Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet–triplet gaps Brückner, Charlotte
 2017
 1-10 C p. 319-338
 artikel
383 Benchmarking the stochastic time-dependent variational approach for excitation dynamics in molecular aggregates Chorošajev, Vladimir
 2016
 1-10 C p. 108-116
9 p.
 artikel
384 Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds Yu, Li-Juan
1-10 C p.
 artikel
385 Benchmark theoretical study of the ionization energies, electron affinities and singlet–triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene Huzak, M.
 2012
 1-10 C p. 55-64
10 p.
 artikel
386 Beneficial effect of Au and Pt doping of the Ag-(100) surface for thiophene and pyridine adsorption from density functional theory calculations Benbella, A.
1-10 C p.
 artikel
387 Benzene water interaction: From gaseous dimers to solvated aggregates Albertí, M.
 2012
 1-10 C p. 232-239
8 p.
 artikel
388 Benzodichalcogenophene-diketopyrrolopyrrole small molecules as donors for efficient solution processable solar cells Fan, Ling
 2017
 1-10 C p. 77-84
8 p.
 artikel
389 Benzophenone as a photoprobe of polymer films Levin, Peter P.
 2017
 1-10 C p. 23-28
6 p.
 artikel
390 Beyond Born−Oppenheimer: A canonical perspective Walton, Jay R.
1-10 C p.
 artikel
391 BH6 +: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage Srivastava, Ambrish Kumar
1-10 C p.
 artikel
392 BHx + (x = 1–6) clusters: In the quest for superalkali cation with B-core and H-ligands Srivastava, Ambrish Kumar
 2019
 1-10 C p. 118-123
 artikel
393 Bichromatic fluctuations in symmetric double well potentials: Localization and control of tunneling Kar , Susmita
 2012
 1-10 C p. 12-24
13 p.
 artikel
394 Bimolecular recombination in molecularly doped polymers Tyutnev , Andrey
 2013
 1-10 C p. 133-139
7 p.
 artikel
395 Binary magnetic moments of all-boron fullerene B40 by positioning the Co atom Wen, T.Z.
1-10 C p.
 artikel
396 Binding affinity of the L-742,001 inhibitor to the endonuclease domain of A/H1N1/PA influenza virus variants: Molecular simulation approaches Nguyen, Hung
 2018
 1-10 C p. 26-36
 artikel
397 Binding energies of van der Waals complexes at non-equilibrium geometries Arabi, Alya A.
1-10 C p.
 artikel
398 Binding of SARS-COV-2 (COVID-19) and SARS-COV to human ACE2: Identifying binding sites and consequences on ACE2 stiffness Faisal, H.M. Nasrullah
1-10 C p.
 artikel
399 Binding sites of Zantrin inhibitors to the bacterial cell division protein FtsZ: Molecular docking and ab initio molecular orbital calculations Sogawa, Haruki
1-10 C p.
 artikel
400 Binuclear ruthenium(II) complexes for amyloid fibrils recognition Hanczyc, Piotr
 2014
 1-10 C p. 1-4
4 p.
 artikel
401 BiOCl/α-Fe2O3 composite for enhanced photocatalytic degradation of gaseous styrene Yao, Jieyu
1-10 C p.
 artikel
402 Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods Shen, Jun
 2012
 1-10 C p. 180-202
23 p.
 artikel
403 Bipolar magnetic semiconductor materials based on 2D Fe2O3 lattice Pang, Zhao-xia
1-10 C p.
 artikel
404 Biradical and triradical organic magnetic molecules as spin filters and rectifiers Zhu, L.
 2012
 1-10 C p. 1-8
8 p.
 artikel
405 BiSbWO6: Properties of a mixed 5s/6s lone-pair-electron system Bainglass, Edan
1-10 C p.
 artikel
406 Blue-Green-Black phosphorene allotropes conversion: Energetically easy and potentially promising Maatallah, Mohamed
1-10 C p. 103-107
 artikel
407 Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors Lu, Shuang
1-10 C p.
 artikel
408 Blue-shift of the C-H stretching vibration in CHF3-H2O complex: Matrix isolation infrared spectroscopy and ab initio computations Gopi, R.
 2016
 1-10 C p. 36-45
10 p.
 artikel
409 Boosting catalytic oxidation of propane over mixed-phase CoO-Co3O4 nanoparticles: Effect of CoO Liu, Zhao
1-10 C p.
 artikel
410 Boosting charge transfer of polymer with reduced graphene oxide for efficient NH4 + storage Su, Zihan
1-10 C p.
 artikel
411 Born effective charges and electric polarization in bulk ε-Fe2O3: An ab-initio approach Ahamed, Imran
1-10 C p.
 artikel
412 Bosonic quantum dynamics following a linear interaction quench in finite optical lattices of unit filling Mistakidis, S.I.
1-10 C p. 106-115
 artikel
413 Branching and competition of ultrafast photochemical reactions of cyclooctatriene and bicyclooctadiene Kosma, Kyriaki
 2015
 1-10 C p. 111-119
9 p.
 artikel
414 Bray–Liebhafsky oscillatory reaction in the radiofrequency electromagnetic field Stanisavljev, Dragomir R.
 2014
 1-10 C p. 1-4
4 p.
 artikel
415 Breathing Raman modes in Ag2S nanoparticles obtained from F9 zeolite matrix Delgado-Beleño, Y.
 2015
 1-10 C p. 106-110
5 p.
 artikel
416 Bridging the gap between quantum Monte Carlo and F12-methods Chinnamsetty, Sambasiva Rao
 2012
 1-10 C p. 36-44
9 p.
 artikel
417 Bright, blue fluorescent carbon dots for sensitive and selective detection of folic acid Cai, Zhifeng
1-10 C p.
 artikel
418 Broadband photosensing using p-type cupric oxide nanorods/conducting polymer Schottky junction Dhar, Saurab
1-10 C p.
 artikel
419 Broadband red emission in disordered Sr2LaGaO5:Eu2+ phosphors Gu, Xuan
1-10 C p.
 artikel
420 Broadband ultrafast transient absorption of iron (III) tetraphenylporphyrin chloride in the condensed phase Rury, Aaron S.
 2013
 1-10 C p. 220-228
9 p.
 artikel
421 Calcium cation enhanced cathode/electrolyte interface property of Li2FeSiO4/C cathode for lithium-ion batteries with long-cycling life Qu, Long
 2018
 1-10 C p. 1-13
 artikel
422 Calculating scattering cross sections in the near field: Analytic proof and numerical verification Hu, Zixuan
 2013
 1-10 C p. 14-17
4 p.
 artikel
423 Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2 Van Tat, Pham
 2019
 1-10 C p. 208-221
 artikel
424 Calculation of electron capture probability of energetic protons colliding with rare-gas atoms: A comparison study on four methods Wang, Feng
1-10 C p.
 artikel
425 Calculation of intermolecular potentials for H2 H2 and H2 O2 dimers ab initio and prediction of second virial coefficients Pham Van, Tat
 2015
 1-10 C p. 171-179
9 p.
 artikel
426 Calculation of second virial coefficients using ab initio intermolecular pair potentials for F2-F2 and H2-F2 dimers Van, Tat Pham
 2017
 1-10 C p. 67-80
 artikel
427 Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator Brandt, Sven
 2015
 1-10 C p. 7-16
10 p.
 artikel
428 Calculation of the two-electron Darwin term using explicitly correlated wave functions Middendorf, Nils
 2012
 1-10 C p. 146-151
6 p.
 artikel
429 Calculation of third-order signals via driven Schrödinger equations: General results and application to electronic 2D photon echo spectroscopy Krčmář, Jindřich
 2013
 1-10 C p. 53-62
10 p.
 artikel
430 Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method Klooster, Rob
 2012
 1-10 C p. 122-127
6 p.
 artikel
431 Calculation of Zeeman splitting and Zeeman transition energies of spherical quantum dot in uniform magnetic field Çakır, Bekir
 2016
 1-10 C p. 61-68
8 p.
 artikel
432 Calculations of NMR properties for sI and sII clathrate hydrates of carbon dioxide Siuda, Paweł
 2014
 1-10 C p. 31-41
11 p.
 artikel
433 Calix[4]pyrrole based scrupulous probe for track on of tryptophan: Host-guest interaction, in silico modeling and molecular docking insights Desai, Ajay L.
1-10 C p.
 artikel
434 Can density functional theory ‘Cope’ with highly fluxional shapeshifting molecules? Karton, Amir
1-10 C p.
 artikel
435 Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6⋯C2X n π–π complexes? Vamhindi, Berthelot Saïd Duvalier Ramlina
 2017
 1-10 C p. 12-19
8 p.
 artikel
436 Can different counter ions and their concentration modify the structural characteristics of aqueous solutions of uranyl ions? Atomistic insights from molecular dynamics simulations Singh, Amrit Pal
1-10 C p.
 artikel
437 Can the equilibrium interfacial tensions be more in magnitude than non-equilibrium ones? Comment on “Electrocapillarity and zero-frequency differential capacitance at the interface between mercury and ionic liquids measured using the pendant drop method” by N. Nishi et al. [Phys. Chem. Chem. Phys., 2015, 17, 5219] Kadis, Rouvim
1-10 C p. 175-176
 artikel
438 Can water be a catalyst on the HO2 +H2O+O3 reactive cluster? Viegas, Luís P.
 2012
 1-10 C p. 17-22
6 p.
 artikel
439 Carbazole based D-πi-π-A dyes for DSSC applications: DFT/TDDFT study of the influence of πi-spacers on the photovoltaic performance Britel, Omar
1-10 C p.
 artikel
440 Carbon and oxygen isotopic fractionation in the products of low-temperature VUV photodissociation of carbon monoxide Chakraborty, Subrata
 2018
 1-10 C p. 78-86
 artikel
441 Carbonate radical anion as an efficient reactive oxygen species: Its reaction with guanyl radical and formation of 8-oxoguanine Yadav, Amarjeet
 2012
 1-10 C p. 76-88
13 p.
 artikel
442 Carbon dioxide interacting with rare gases: Insights from high-level ab initio calculations of polarizability and hyperpolarizability effects Haskopoulos, Anastasios
 2016
 1-10 C p. 90-103
14 p.
 artikel
443 Carbon nanotube assisted highly selective separation of organic liquid mixtures Medesety, Padmesh
1-10 C p.
 artikel
444 Carbon nanotube proximity influences rice DNA Katti, Dinesh R.
 2015
 1-10 C p. 17-22
6 p.
 artikel
445 Carbonyl sulfide and dimethyl sulfide adsorption studies on novel square-octagon antimonene sheets – A first-principles study Nagarajan, V.
1-10 C p.
 artikel
446 Carborane superhalide bases and their conjugate Brønsted-Lowry Superacids: Electron binding energies and Dyson orbitals Díaz-Tinoco, Manuel
 2019
 1-10 C p. 77-84
 artikel
447 CASPT2//CASSCF studies on mechanistic photophysics of 3-hydroxyflavone Chang, Xue-Ping
1-10 C p.
 artikel
448 Catalyst-free synthesis of sodium amide nanoparticles encapsulated in silica gel Ogilvie, Alexander D.
 2013
 1-10 C p. 61-65
5 p.
 artikel
449 Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study Wang, Jian
1-10 C p.
 artikel
450 Catalytic oxidation mechanism of CO on FeN2-doped graphene Liu, Meiling
1-10 C p.
 artikel
451 Catalytic performance of metal chloride for dehydrochlorination of trichloroethane Ge, Xiang
1-10 C p.
 artikel
452 Catalytic performance of Pt3Ni cluster toward ethane activation Liu, Ting-Hao
1-10 C p.
 artikel
453 Cation ⋯ anion bonding interactions in 1–Ethyl–3–Methylimidazolium based ionic liquids Correa, Edison
1-10 C p.
 artikel
454 Cation effect investigation on electronic structure, magnetic and optical properties of Li2Pb2CuB4O10 Yang, Zhihua
 2015
 1-10 C p. 60-63
4 p.
 artikel
455 Cd/Hg cationic substitution in magic-sized CdSe clusters: Optical characterization and theoretical studies Antanovich, Artsiom
 2015
 1-10 C p. 32-40
9 p.
 artikel
456 CdS x Se1− x nanowhiskers sensitized Nitrogen-doped TiO2: 3D-branched photoelectrode and its photoelectrochemical properties Zhang, Qi
 2016
 1-10 C p. 79-87
9 p.
 artikel
457 CeO2 nanosheets for high performance aqueous battery systems Zhu, Fenghua
1-10 C p.
 artikel
458 Chain-scission degradation mechanisms during sulfonation of aromatic polymers for PEMFC applications Hu, Yidong
1-10 C p.
 artikel
459 Change in the electrical conductivity of SnO2 crystal from n-type to p-type conductivity Villamagua, Luis
 2015
 1-10 C p. 71-77
7 p.
 artikel
460 Change point analysis of matrix dependent photoluminescence intermittency of single CdSe/ZnS quantum dots with intermediate intensity levels Schmidt, Robert
 2012
 1-10 C p. 9-14
6 p.
 artikel
461 Changes in the 13C NMR spectra of tetra-n-butylammonium chloride by clathrate hydration Kida, Masato
 2019
 1-10 C p. 233-237
 artikel
462 Channel-facilitated molecular transport: The role of strength and spatial distribution of interactions Uppulury, Karthik
 2016
 1-10 C p. 34-41
8 p.
 artikel
463 Characterisation of hydrocarbonaceous overlayers important in metal-catalysed selective hydrogenation reactions Lennon, David
 2013
 1-10 C p. 49-53
5 p.
 artikel
464 Characteristic features of water dynamics in restricted geometries investigated with quasi-elastic neutron scattering Osti, N.C.
 2016
 1-10 C p. 1-8
8 p.
 artikel
465 Characteristic NMR spectra of proton transfer in protonated water clusters Lao-ngam, Charoensak
 2013
 1-10 C p. 50-61
12 p.
 artikel
466 Characteristics of entrapped jet and cavity instability following the water entry of a superhydrophobic sphere Mulbah, Christian
1-10 C p.
 artikel
467 Characteristics of K+ and Rb+ as “structure-breaking” ions in dilute aqueous solution: Insights from ONIOM-XS MD simulations Sripa, Pattrawan
 2016
 1-10 C p. 72-80
9 p.
 artikel
468 Characteristics of methylammonium ion (CH3NH3 +) in aqueous electrolyte solution: An ONIOM-XS MD simulation study Chaiyasit, Prangthong
 2017
 1-10 C p. 91-101
11 p.
 artikel
469 Characteristic Substitution Shift Model (CSSM) in the CCFDF (Charge-Charge Flux-Dipole Flux) model for the dipole moment derivatives of molecules X2CY (X = F, cl; Y = O, S) Faria, Sergio H.D.M.
1-10 C p.
 artikel
470 Characterization of binding constants and repair quantum yields of cyclobutane pyrimidine dimer by various class II DNA photolyase mutations Yan, Luyao
1-10 C p.
 artikel
471 Characterization of competing halogen-bonding and hydrogen-bonding motifs in the acetonitrile/hydrogen iodide dimer Perkins, Morgan A.
1-10 C p.
 artikel
472 Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures Mohan, Mahitha
1-10 C p.
 artikel
473 Characterization of electronic structure, magnetism, and electric field manipulation in non-metal doped monolayer 1T-HfS2 Bao, Jinlin
1-10 C p.
 artikel
474 Characterization of luminescence properties of exfoliated mica via sonication technique Park, Suyoung
 2019
 1-10 C p. 238-241
 artikel
475 Characterization of molecular organization in pentacene thin films on SiO2 surface using infrared spectroscopy, spectroscopic ellipsometry, and atomic force microscopy Frątczak, E.Z.
 2015
 1-10 C p. 49-56
8 p.
 artikel
476 Characterization of the binding interaction of anti-malarial alkaloid cryptolepine with HSA under physiological conditions using multi-spectroscopic and molecular docking techniques Chowdhury, Susmita
1-10 C p.
 artikel
477 Characterization of the coherent dynamics of bacteriochlorophyll a in solution Meneghin, Elena
 2019
 1-10 C p. 85-91
 artikel
478 Characterization of the protolysis equilibria of 1-naphthoylhydrazide and of its oxidation mechanism by hexachloroiridate(IV) in aqueous solution Jiang, Chen
1-10 C p.
 artikel
479 Characterization of water structure in carbon nanotubes by various order parameters Kong, Zhe
1-10 C p.
 artikel
480 Characterization the performances of twofold resveratrol integrated compounds in binding with SIRT1 by molecular dynamics simulation and molecular mechanics/generalized born surface area (MM/GBSA) calculation Shi, Shanshan
1-10 C p.
 artikel
481 Charge carrier dynamics study and morphology optimization in solvent annealed CH3NH3PbI3 perovskite for air processed stable solar cell application Raghav, Anubhav
 2019
 1-10 C p.
 artikel
482 Charge conductivity in donor–acceptor polymer dispersions measured with time-resolved terahertz spectroscopy Magnanelli, Timothy J.
1-10 C p.
 artikel
483 Charge-consistent redefinition of Fock integrals Ohnishi, Yu-ya
 2012
 1-10 C p. 152-156
5 p.
 artikel
484 Charge distribution in oxygen ⋅ fluorobenzene complex anions [O 2 ⋅ C 6 H 6 − n F n ] − ( n = 0–6) Davis, Jeremy U.
1-10 C p.
 artikel
485 Charge-inverted hydrogen bond vs. other interactions possessing a hydridic hydrogen atom Jabłoński, Mirosław
 2014
 1-10 C p. 76-84
9 p.
 artikel
486 Charge migration kinetics at a nanoscale ZnO/molecule interface structure: A stochastic Schrödinger equation approach Plehn, Thomas
 2018
 1-10 C p. 187-192
 artikel
487 Charge oscillation dynamics in various imidazolium based ion pairs and their time scale Selvaraj, Blessy Rani
1-10 C p.
 artikel
488 Charge reversal and anion effects during adsorption of metal ions at clay surfaces: Mechanistic aspects and influence factors Huang, Xiaoxiao
1-10 C p.
 artikel
489 Charge reversal in the collapse of polyelectrolyte star brushes under an electric field Wang, Tianbao
1-10 C p.
 artikel
490 Charge separated states and singlet oxygen generation of mono and bis adducts of C60 and C70 Dallas, Panagiotis
 2016
 1-10 C p. 28-39
12 p.
 artikel
491 Charge transfer and electronic relaxation effects in the photoemission of EMIM-DCA ionic liquid vapor Kuusik, Ivar
1-10 C p.
 artikel
492 Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes Spiegel, J. Dominik
 2017
 1-10 C p. 265-276
 artikel
493 Charge transfer dynamics from adsorbates to surfaces with single active electron and configuration interaction based approaches Ramakrishnan, Raghunathan
 2015
 1-10 C p. 24-29
 artikel
494 Charge transmission through a molecular junction: Voltage pulse induced transient currents Zelinskyy, Yaroslav
 2014
 1-10 C p. 17-29
13 p.
 artikel
495 Charge transport properties of a twisted DNA molecule: A renormalization approach de Almeida, M.L.
 2016
 1-10 C p. 48-54
7 p.
 artikel
496 Chemical evolution of protein folding in amino acids Pinčák, Richard
1-10 C p.
 artikel
497 Chemical identification of the amyloid peptide aggregation-prone Al(III)-peptide complexes by resonance Raman signatures: A computational study Tian, Baoling
1-10 C p. 1-6
 artikel
498 Chemical insights into the initial thermolysis reactions of [2,2’-bi(1,3,4-oxadiazole)]-5,5’-dinitramide (ICM-101) from quantum chemical modeling Zhu, Shuangfei
1-10 C p.
 artikel
499 Chemical oscillations in non-isothermal chemical self-replication Peacock-López, Enrique
1-10 C p.
 artikel
500 Chemical physics of low temperature plasmas (in honour of Mario Capitelli) Gorse, Claudine
 2012
 1-10 C p. 1-2
2 p.
 artikel
501 Chemical potential and free energy of nanoconfined water in Newton black films Di Napoli, S.
1-10 C p. 246-251
 artikel
502 Chemical reaction rates and non-equilibrium pressure of reacting gas mixtures in the state-to-state approach Kustova, Elena V.
 2014
 1-10 C p. 82-94
13 p.
 artikel
503 Chemical spectroscopy using neutrons Brown, Craig M.
 2013
 1-10 C p. 1-2
2 p.
 artikel
504 Chemical surface modification of carbon dots with Germanium: A highly sensitive and selective ratiometric fluorescence probe for Mg2+ detection using DFT and TD-DFT Kiani, Samaneh
1-10 C p.
 artikel
505 Chemical synthesis in acetonitrile containing discharges. Insights from photoionization experiments with synchrotron radiation Ascenzi, Daniela
 2012
 1-10 C p. 269-277
9 p.
 artikel
506 Chirality effect on nearly half-metallic properties in systematic endo-doping of 3d transition metals of narrow carbon nanotubes Malehmir, M.
 2016
 1-10 C p. 62-68
7 p.
 artikel
507 Chirality recognition and separation of 4-ethynyltriphenylamine induced by chiral Kagomé network on Cu (111) Yan, Luyao
1-10 C p.
 artikel
508 Chiral recognition of Propranolol enantiomers by β-Cyclodextrin: Quantum chemical calculation and molecular dynamics simulation studies Ghatee, Mohammad Hadi
 2014
 1-10 C p. 5-13
9 p.
 artikel
509 Chlorine atom formation dynamics in the dissociation of halogenated pyridines after photoexcitation at 235nm: A resonance enhanced multiphoton ionization-time of flight (REMPI-TOF) study Srinivas, D.
 2016
 1-10 C p. 208-217
10 p.
 artikel
510 Chloromethyl-oxirane and chloromethyl-thiirane in liquid phase: A joint experimental and quantum chemical study Campetella, M.
 2016
 1-10 C p. 24-31
8 p.
 artikel
511 Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems Lakshmi Papa Rao, Goru
1-10 C p.
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512 Chromogenic and fluorogenic Schiff base chemosensor for nano scale level fluoride detection with logical interpretation Ghosh, Pritam
 2016
 1-10 C p. 103-109
7 p.
 artikel
513 Cicularly discretized coherent state representation and its application in quantum physics Feng, Hua
1-10 C p.
 artikel
514 Classical density functional calculation of radial distribution functions of liquid water Tanaka, Shigenori
 2014
 1-10 C p. 18-22
5 p.
 artikel
515 Classical oscillators in the control of quantum tunneling: Numerical experiments Kar, Susmita
 2016
 1-10 C p. 185-197
13 p.
 artikel
516 Classical photodissociation dynamics with Bohr quantization: Application to the fragmentation of a van der Waals cluster Arbelo-González, W.
 2012
 1-10 C p. 117-121
5 p.
 artikel
517 Cluster approach to scattering in MoS2 photoemission Ambrosio, M.J.
1-10 C p.
 artikel
518 Cluster formation and percolation in ethanol-water mixtures Gereben, Orsolya
 2017
 1-10 C p. 1-8
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519 Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations Jung, Jiyun
 2015
 1-10 C p. 1-9
9 p.
 artikel
520 Clustering of amines and hydrazines in atmospheric nucleation Li, Siyang
 2016
 1-10 C p. 198-207
10 p.
 artikel
521 Clusters of exceptional points for a laser control of selective vibrational transfer Lefebvre, R.
 2012
 1-10 C p. 111-116
6 p.
 artikel
522 Coal derived graphene as an efficient supercapacitor electrode material Singh, Arvind
1-10 C p.
 artikel
523 Coalesced nanomorphology, in situ, and ex situ applications of self assembled Gallium droplets grown by metal organic chemical vapor deposition Lohani, J.
 2017
 1-10 C p. 175-182
8 p.
 artikel
524 Coarse-grain cross sections for rovibrational excitation and dissociation of the N 2 - N system Torres, Erik
1-10 C p.
 artikel
525 Coarse-graining of proteins based on elastic network models Sinitskiy, Anton V.
 2013
 1-10 C p. 165-174
10 p.
 artikel
526 Coarse-grain model for internal energy excitation and dissociation of molecular nitrogen Magin, Thierry E.
 2012
 1-10 C p. 90-95
6 p.
 artikel
527 Cobalt-molybdenum binary metal sulfide wrapped by reduced graphene oxide for advanced sodium ion anode material Fu, Yinghua
1-10 C p.
 artikel
528 Cobalt, nickel and copper doped non-stoichiometric cadmium gallate as a prominent magnetic and photocatalytic material Gupta, Pankaj
1-10 C p.
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529 CO2 capture from CH4–CO2 mixture by gas–solid contact with tetrahydrofuran clathrate hydrate Kida, Masato
1-10 C p.
 artikel
530 Coherent destruction of tunneling with optimally designed polychromatic external field Ghosh, Subhasree
 2013
 1-10 C p. 73-79
7 p.
 artikel
531 Coherent dynamics in cavity femtochemistry: Application of the multi-configuration time-dependent Hartree method Vendrell, Oriol
1-10 C p. 55-65
 artikel
532 Coherent electron transfer in polyacetylene Psiachos, D.
 2014
 1-10 C p. 8-16
9 p.
 artikel
533 Coherent optical phonons in pure and Pr3+ doped YAG crystal studied by Optical Kerr Effect spectroscopy: Temperature and concentration dependence Polok, K.
 2014
 1-10 C p. 119-127
9 p.
 artikel
534 Coherent phonons in carbon nanotubes and graphene Kim, J.-H.
 2013
 1-10 C p. 55-80
26 p.
 artikel
535 Coherent spin transport in a DNA molecule Matsuura, Yukihito
 2020
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 artikel
536 Coherent spin transport in a multi-heme protein molecule Matsuura, Yukihito
1-10 C p.
 artikel
537 Coherent spin transport in a natural helical protein molecule Matsuura, Yukihito
1-10 C p.
 artikel
538 Coherent wavepacket motion in an ultrafast electron transfer system monitored by femtosecond degenerate four-wave-mixing and pump–probe spectroscopy Nagasawa, Yutaka
 2014
 1-10 C p. 68-76
9 p.
 artikel
539 Coincidence photoelectron and Auger-electron spectral behaviors of Auger cascade decay Ohno , Masahide
 2012
 1-10 C p. 137-147
11 p.
 artikel
540 Collective effect of light-induced and natural nonadiabatic phenomena in the dissociation dynamics of the NaI molecule Csehi, András
1-10 C p. 91-97
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541 Collective excitations of dipolar gases based on local tunneling in superlattices Cao, Lushuai
 2017
 1-10 C p. 303-310
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542 Collective THz dynamics in living Escherichia coli cells Sebastiani, F.
 2013
 1-10 C p. 84-88
5 p.
 artikel
543 Collisional state-changing of OH− rotations by interaction with Rb atoms in cold traps González-Sánchez, L.
 2015
 1-10 C p. 111-118
8 p.
 artikel
544 Colloidal stability of silica and graphite in aqueous suspensions Liu, Lingyun
 2019
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 artikel
545 Colorimetric chemical sensing properties of 3-amino-4-hydroxybenzenesulfonic acid-based Schiff bases containing electron donor–acceptor groups Yildiz, Elif Akhuseyin
1-10 C p.
 artikel
546 Color point tuning for Ce3+ and Tb3+ activated Sr5(BO3)3F phosphors Fu, Jiawei
1-10 C p.
 artikel
547 Colour tuning and energy transfer pathways in MgAl2O4 triply doped with 0.1% Ce3+, 0.1% Eu2+, x% Tb3+ ( 0 ⩽ x ⩽ 2 % ) nanocrystals synthesized using sol-gel process Motloung, S.V.
 2017
 1-10 C p. 75-86
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548 Combined effect of weak electric field and ions on critical water cluster: Insight from molecular dynamics simulation Zhang, Ming
1-10 C p.
 artikel
549 Combined infrared spectroscopic and computational study on simpler capsaicin derivatives and their anion intermediates in the scavenging of free radicals Yancheva, D.
1-10 C p.
 artikel
550 Combined temperature- and magnetic field-induced optical responses of phosphorene Khoa, Doan Quoc
 2019
 1-10 C p. 113-117
 artikel
551 Comment on “An equation of state for gaseous argon determined from the speed of sound” Wiebke, J.
 2013
 1-10 C p. 43-44
2 p.
 artikel
552 Comment on “An equation of state for gaseous argon determined from the speed of sound” Monago , K.O.
 2013
 1-10 C p. 45-48
4 p.
 artikel
553 Comment on “Re-evaluation of the century-old Langmuir isotherm for modeling adsorption phenomena in solution”, published by Azizian et al. [Chemical physics 513 (2018) 99–104] Kopinke, Frank-Dieter
 2019
 1-10 C p. 265-267
 artikel
554 Comment on “Relativistic spinless energies and thermodynamic properties of sodium dimer molecule” Fernández, Francisco M.
1-10 C p.
 artikel
555 Comment on “Revealing the new structure of B8N8 nanocage and comparison of hydrogen storage capacity” [Chem. Phys. 559 (2022) 111540] Pichierri, Fabio
1-10 C p.
 artikel
556 Comment on: “Theoretical prediction of molar entropy of modified shifted Morse potential for gaseous molecules” Fernández, Francisco M.
1-10 C p.
 artikel
557 Comments on “Re-evaluation of the century-old Langmuir isotherm for modeling adsorption phenomena in solution” Salvestrini, Stefano
 2019
 1-10 C p. 270-271
 artikel
558 Comment to the paper “Quantum mechanical effects for a hydrogen atom confined in a dielectric spherical microcavity” Martínez-Sánchez, Michael-Adán
1-10 C p.
 artikel
559 Compact modeling of highly excited linear aggregates using generalized quantum particles Bubilaitis, Vytautas
1-10 C p.
 artikel
560 Comparative investigation of polyhedral water cages of (H2O) n (n =20, 24, and 28) encaging CH4 and SF6 as guest molecules Park, Sung Soo
 2014
 1-10 C p. 128-136
9 p.
 artikel
561 Comparative study of charge characteristics in PCPDTBT:fullerenes solar cells Hu, Rong
1-10 C p.
 artikel
562 Comparative study of the photodynamics of malonaldehyde and acetylacetone Sapunar, Marin
 2018
 1-10 C p. 622-627
 artikel
563 Comparative study of the physicochemical properties of aqueous solutions of the hydrocarbon and fluorocarbon surfactants and their ternary mixtures Szymczyk, Katarzyna
 2014
 1-10 C p. 42-47
6 p.
 artikel
564 Comparative study on model parameter evaluations for the energy transfer dynamics in Fenna–Matthews–Olson complex Suzuki, Yosuke
1-10 C p.
 artikel
565 Comparative X-ray diffraction and infrared spectroscopy study of Zn–Al layered double hydroxides: Vanadate vs nitrate Salak, Andrei N.
 2012
 1-10 C p. 102-108
7 p.
 artikel
566 Comparing study of picene thin films on SnSe and Au(1 1 1) surfaces Shao, Xiji
1-10 C p.
 artikel
567 Comparing vibrational sum frequency generation responses at fused silica and fluorite/liquid ethanol interfaces Hou, Jian
1-10 C p.
 artikel
568 Comparison analysis of wet digestion and stripping methods on recovery of lithium isotopes in the loaded phase Liu, Bing
1-10 C p.
 artikel
569 Comparison of adsorption ability of PAM, APAM and CPAM on Sodium-Montmorllonite surface: A molecular dynamics study Xu, Jiafang
1-10 C p.
 artikel
570 Comparison of approximate methods for computation of the concerted adiabatic electronic and nuclear fluxes in aligned H 2 + ( 2 Σ g + ) Diestler, Dennis J.
 2018
 1-10 C p. 67-77
 artikel
571 Comparison of atmospheric reactions of NH3 and NH2 with hydroxyl radical on the singlet, doublet and triplet potential energy surfaces, kinetic and mechanistic study Vahedpour, Morteza
 2018
 1-10 C p. 51-69
 artikel
572 Comparison of HfCl4, HfI4, TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD: A DFT study Cortez-Valadez, M.
 2016
 1-10 C p. 81-88
8 p.
 artikel
573 Comparison of hydrogen atom and hydroxyl radical reactions with simple aromatic molecules in aqueous solution Homlok, Renáta
1-10 C p.
 artikel
574 Comparison of internal conversion dynamics of azo and azoxy energetic moieties through the (S1/S0)CI conical Intersection: An ab initio multiple spawning study Ghosh, Jayanta
1-10 C p. 221-229
 artikel
575 Comparison of methods to study excitation energy transfer in molecular multichromophoric systems Bondarenko, Anna S.
1-10 C p.
 artikel
576 Comparison of moving and fixed basis sets for nonadiabatic quantum dynamics at conical intersections Titov, Evgenii
 2020
 1-10 C p.
 artikel
577 Comparison of noncovalent interactions of zigzag and armchair carbon nanotubes with heterocyclic and aromatic compounds: Imidazole and benzene, imidazophenazines, and tetracene Zarudnev, Eugene S.
 2017
 1-10 C p. 68-77
10 p.
 artikel
578 Comparison of spectral and temporal fluorescence parameters of aqueous tryptophan solutions frozen in the light and in the dark Gorokhov, Vladimir V.
1-10 C p.
 artikel
579 Comparison of the supercollisions of the deuterium atom with acetylene and ethylene Peng, Tianze
1-10 C p.
 artikel
580 Comparison of the time of flight current shapes predicted by hopping and multiple trapping models Tyutnev, Andrey P.
 2014
 1-10 C p. 1-7
7 p.
 artikel
581 Competing hydrogen bonding and halogen bonding interactions in crystal engineering: A case study of bi-functional donor molecules Ding, Hairong
 2014
 1-10 C p. 30-37
8 p.
 artikel
582 Competing intermolecular interactions of artemisinin-type agents and aspirin with membrane phospholipids: Combined model mass spectrometry and quantum-chemical study Pashynska, Vlada
 2015
 1-10 C p. 81-87
7 p.
 artikel
583 Competing intramolecular NH ⋯ OC hydrogen bonds and extended intermolecular network in 1-(4-chlorobenzoyl)-3-(2-methyl-4-oxopentan-2-yl) thiourea analyzed by experimental and theoretical methods Saeed, Aamer
 2014
 1-10 C p. 39-46
8 p.
 artikel
584 Competition between lone pair–π, halogen bond, and hydrogen bond in adducts of water with perhalogenated alkenes C2Cl n F4− n (n =0–4) Adhikari, Upendra
 2014
 1-10 C p. 53-63
11 p.
 artikel
585 Competition of branch-to-core exciton localization and interfacial electron transfer in CdSe tetrapods Yang, Ye
 2016
 1-10 C p. 32-38
 artikel
586 Competitive adsorption of water and collector molecules on sulfide mineral surfaces Liu, Yingchao
1-10 C p.
 artikel
587 Compilation and deciphering MoS2’s physical properties: Accurate benchmark DFT simulations and assessment of advanced quantum methods Rekik, Najeh
1-10 C p.
 artikel
588 Complementary experimental-simulational study of surfactant micellar phase in the extraction process of metallic ions: Effects of temperature and salt concentration Soto-Ángeles, Alan Gustavo
 2018
 1-10 C p. 15-25
 artikel
589 Complete elimination of pump scattering in transient absorption spectroscopy using phase and amplitude modulation Yue, Jianing
1-10 C p.
 artikel
590 Complex-valued derivative propagation method with approximate Bohmian trajectories for quantum barrier scattering Chou, Chia-Chun
 2015
 1-10 C p. 160-170
11 p.
 artikel
591 Composite electrode of TiO2 particles with three kinds of crystal phases for significantly improved performance of dye-sensitized solar cells Peng, Tingxin
1-10 C p.
 artikel
592 Compound model-morphed potentials contrasting OC–79Br35Cl with the halogen bonded OC–35Cl2 and hydrogen-bonded OC–HX (X= 19F, 35Cl, 79Br) Rivera-Rivera, Luis A.
 2013
 1-10 C p. 162-169
8 p.
 artikel
593 Comprehensive analysis of structural, electronic, optical, and thermoelectric properties of X2PtCl6 (X = K, Cs, Rb): A first-principles DFT study Ahmed, Fahim
1-10 C p.
 artikel
594 Comprehensive DFT study of AgBeCl₃ perovskite structural and mechanical properties, electronic, optical, thermoelectric behavior, and dynamical stability via phonon analysis Akeb, Y.
1-10 C p.
 artikel
595 Computational approaches to the interpretation of NMR data for studying protein dynamics Markwick, Phineus R.L.
 2012
 1-10 C p. 124-134
11 p.
 artikel
596 Computational comparison of oxidation stability: Sulfones vs. fluorinated sulfones Du, Fuming
1-10 C p.
 artikel
597 Computational comparison of stepwise oxidation and O–O bond formation in mononuclear ruthenium water oxidation catalysts Jarvis, Emily A.A.
 2013
 1-10 C p. 8-16
9 p.
 artikel
598 Computational design of a light-driven imine-based motor with bulky chiral stator Amatatsu, Yoshiaki
 2018
 1-10 C p. 51-60
 artikel
599 Computational design of photoswitchable anion receptors: Red-shifted and bistable di-ortho-fluoro di-ortho-chloro azobenzene derivatives Lv, Shasha
1-10 C p.
 artikel
600 Computational insight into pnictogen bonds in the self-assembly of caged pnictogen compounds Tian, Ye
1-10 C p.
 artikel
601 Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li B i X 6 (X = Br, I) for energy harvesting applications Rafiq, Qaiser
1-10 C p.
 artikel
602 Computational investigation of hydrogen adsorption/desorption on Zr–η2–(C2H2) and its ion Ma, Li-Juan
 2015
 1-10 C p. 57-62
6 p.
 artikel
603 Computational investigation of lithium intercalation in single-walled zigzag blue phosphorene nanotubes Hao, Junhua
1-10 C p.
 artikel
604 Computational investigation of the effects of perfluorination on the charge-transport properties of polyaromatic hydrocarbons Cardia, R.
 2016
 1-10 C p. 8-13
6 p.
 artikel
605 Computational investigation on adsorption and activation of atmospheric pollutants CO, NO and SO on small cobalt clusters Shabeeb, Muhammed
1-10 C p.
 artikel
606 Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices Mustafa, Ghulam M.
1-10 C p.
 artikel
607 Computational prediction of sublimation enthalpy of organic compounds using the Monte Carlo technique Makari, Zahrah
1-10 C p.
 artikel
608 Computational studies of fibrillation induced selective cytotoxicity of cross- α amyloid – Phenol Soluble Modulin α 3 Das, Mitradip
1-10 C p.
 artikel
609 Computational studies of 4-nitrophenyl- and 2-benzothiazolyl-substituted formazans and tetrazolium salts Penev, Kalin I.
1-10 C p.
 artikel
610 Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane De Sousa, J.M.
1-10 C p.
 artikel
611 Computational study of graphene flakes for carbon capture Gatica, Silvina
1-10 C p.
 artikel
612 Computational study of inorganic halide cubic perovskite KMnX3 (X = Cl, Br) for energy harvesting applications Riaz, Muhammad
1-10 C p.
 artikel
613 Computational study of red- and blue-shifted CH⋯Se hydrogen bond in Q3CH⋯SeH2 (Q = Cl, F, H) complexes Chopra, Pragya
 2018
 1-10 C p. 54-61
 artikel
614 Computational study of the electronic structures and photocatalytic water splitting performances of Janus aluminium chalcogenide monolayers Li, Chao
1-10 C p.
 artikel
615 Computational study of the lattice type, band structure, and thermoelectric properties of LiSbX2 (X = S, Se, Te) Hamid, Muhammad
1-10 C p.
 artikel
616 Computational study of the reaction mechanism and kinetics of ethyl acrylate ozonolysis in atmosphere Sun, Yanhui
 2012
 1-10 C p. 6-13
8 p.
 artikel
617 Computational study on the ability of functionalized graphene nanosheet for nitrate removal from water Jahanshahi, Darian
 2018
 1-10 C p. 20-26
 artikel
618 Computational study on the mechanisms of the methylketene with Cl/Br reactions in the atmosphere Zhang, Yunju
1-10 C p.
 artikel
619 Computational study on the O- and Cl-loss dissociations of ClOO Meng, Qingyong
1-10 C p. 206-212
 artikel
620 Computational study on the removal of trihalomethanes from water using functionalized graphene oxide membranes Ansari, Parisa
1-10 C p.
 artikel
621 Computational underpinnings for the dimerization of para-aminothiophenol to dimercaptoazobenzene on copper surface Bhadoria, Poonam
1-10 C p.
 artikel
622 Computational Vibrational Spectroscopy of glycine in aqueous solution – Fundamental considerations towards feasible methodologies Lutz, Oliver M.D.
 2014
 1-10 C p. 21-28
8 p.
 artikel
623 Computation of thermophysical properties of liquid metals and alloys on the basis of generalized version of hole theory Shrivastava, Subhash Chandra
1-10 C p.
 artikel
624 Concentration dependence of microstructural evolution of Zr-Pt liquid alloys: A molecular dynamics study Guder, V.
1-10 C p.
 artikel
625 Concentration quenching of fluorescence in thin films of zinc-phthalocyanine Tamošiūnaitė, Justė
1-10 C p.
 artikel
626 Concepts and problems in protein dynamics Fenimore, Paul W.
 2013
 1-10 C p. 2-6
5 p.
 artikel
627 Concerted and asynchronous mechanism of ground state proton transfer in alcohol mediated 7-hydroxyquinoline Kang, Baotao
 2015
 1-10 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
 1-10 C p. 768-778
 artikel
629 Concerted effects of substituents in the reaction of OH with 2-, 3-, and 4-hydroxybiphenyls Albarrán, Guadalupe
1-10 C p.
 artikel
630 Condensation on solid surfaces with amphiphilic micro-nanostructures by lattice Boltzmann simulation Huang, Biao
1-10 C p. 258-265
 artikel
631 Confinement synthesis of hierarchical ordered macro-/mesoporous TiO2 nanostructures with high crystallization for photodegradation Wang, Ruicong
1-10 C p. 48-54
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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 Fonseca, Beatriz
1-10 C p.
 artikel
633 Conformational analysis of riboflavin in aqueous solution: The influence of hydrogen bonding in riboflavin and FAD(2-) molecules on fluorescence parameters Smolin, Andrey G.
1-10 C p.
 artikel
634 Conformational composition of neutral leucine. Matrix isolation infrared and ab initio study Stepanian, Stepan G.
 2013
 1-10 C p. 20-29
10 p.
 artikel
635 Conformational rearrangements in n-alkanes encapsulated within capsular self-assembly of capped carbon nanotubes Gade, Hrushikesh M.
 2019
 1-10 C p. 198-207
 artikel
636 Conformation-specific dissociative photoionization of oxalyl chloride in the gas phase Chu, Genbai
 2013
 1-10 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
 1-10 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
 1-10 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 Cherni, A.
1-10 C p.
 artikel
640 Consideration on crystal growth, crystal structure, and molecular dynamics of [NH2(CH3)2]2ZnCl4 crystals Lim, Ae Ran
1-10 C p.
 artikel
641 Consistent multi-internal-temperatures models for nonequilibrium nozzle flows Guy, Aurélien
 2013
 1-10 C p. 15-24
10 p.
 artikel
642 Constrained variational approach for energy derivatives in Intermediate Hamiltonian Fock-space coupled-cluster theory Ghosh, Aryya
 2012
 1-10 C p. 45-49
5 p.
 artikel
643 Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds Mo, Yulin
1-10 C p.
 artikel
644 Construction of efficient red and near-infrared thermally activated delayed fluorescence molecules via donor engineering strategy: A theoretical perspective Zhao, Xin
1-10 C p.
 artikel
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
 1-10 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
 1-10 C p. 129-133
 artikel
647 Construction of host-guest supramolecular bilayer networks at liquid/solid interfaces by scanning tunneling microscopy Xu, Xuming
1-10 C p.
 artikel
648 Contact geometry and electronic transport properties of Ag–benzene–Ag molecular junctions Li, Yang
 2012
 1-10 C p. 82-86
5 p.
 artikel
649 Contends continued
1-10 C p.
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650 Contends continued
1-10 C p.
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651 Contends continued
1-10 C p.
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652 content continued
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653 Contents 2015
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nvt p.
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654 Contents 2014
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655 Contents 2013
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656 Contents 2014
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657 Contents 2014
 1-10 C p. iii-vi
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658 Contents 2014
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659 Contents 2014
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660 Contents 2014
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661 Contents 2013
 1-10 C p. iii-ix
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662 Contents 2014
 1-10 C p. iii-v
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663 Contents 2016
 1-10 C p. iii-v
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664 Contents 2016
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665 Contents 2016
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666 Contents 2013
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667 Contents 2014
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668 Contents 2017
 1-10 C p. iii-vii
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669 Contents 2016
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670 Contents 2015
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671 Contents 2017
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672 Contents 2017
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673 Contents 2016
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674 Contents 2016
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675 Contents 2016
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676 Contents 2016
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677 Contents 2015
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678 Contents 2015
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679 Contents
1-10 C p. iii-vi
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680 Contents 2014
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681 Contents 2014
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682 Contents 2014
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683 Contents 2013
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684 Contents 2013
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790 Contribution to the modeling of the shear viscosity of sulfur hexafluoride (SF6): Comparative study of some representative models Boned, C.
 2013
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14 p.
 artikel
791 Controllable power-conversion efficiency in organic-solar cells Alsulami, Qana A.
1-10 C p.
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792 Controllable preparation and photocatalytic activity of hierarchical flower-like microspheres clustered by ZnO porous nanosheets Ren, Lu
1-10 C p.
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793 Controlled growth of centimeter level gold nanowires via a solid-state ionics method and their SERS effect Xu, Dapeng
1-10 C p. 116-119
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794 Controlled synthesis of continuous MoS2 films via space-confined vapor deposition Tian, Dewei
1-10 C p.
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795 Controlled synthesis of hierarchical hollow CoLDH nanocages electrocatalysts for oxygen evolution reaction Li, Wanfeng
1-10 C p.
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796 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 Lazarev, A.V.
1-10 C p.
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797 Controlled wetting properties of proton beam irradiated silicon nanowires Vendamani, V.S.
1-10 C p.
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798 Controlling carrier dynamics at the nanoscale Cánovas, Enrique
 2016
 1-10 C p. 1-
1 p.
 artikel
799 Controlling carrier dynamics using quantum-confined semiconductor nanocrystals Beard, Matthew C.
 2016
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 artikel
800 Controlling curcumin/acrylic polymer interactions for tailored delivery systems van Riel Neto, Francisco
1-10 C p.
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801 Controlling exciton decay dynamics in semiconducting single-walled carbon nanotubes by surface acoustic waves Regler, M.E.
 2013
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6 p.
 artikel
802 Controlling harmonic distributions from H2 + driven by linearly and circularly polarized laser fields Feng, Liqiang
 2017
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803 Controlling placement of quantum states in phosphorene nanoribbons using ligands Lambert, Ryan
1-10 C p.
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804 Control of molecular-field-free orientation steered by asymmetric phase-jump laser pulses Cui, Peng-Fei
1-10 C p.
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805 Control of phospholipid flip-flop by transmembrane peptides Kaihara, Masanori
 2013
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6 p.
 artikel
806 Control the droplet motion by using chemically stripe-patterned surfaces Jin, Li
1-10 C p.
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807 Conversion mechanism and isomeric preferences of the cis and trans isomers of anti-cancer medicine carmustine; A double hybrid DFT calculation Hadidi, Saba
 2019
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808 Conversion of CO2 in a low-powered atmospheric microwave plasma: In-depth study on the trade-off between CO2 conversion and energy efficiency Qin, Yue
1-10 C p.
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809 Cooperative dissociation of J-aggregates into monomers in the 2-isobutoxyethanol/water binary solvent with the lower critical solution temperature Harada, Mio
1-10 C p.
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810 Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane Schäpers, Daniela
1-10 C p. 37-44
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811 Co3O4 supported on CeO2 with specific morphologies for high efficient CO-PROX reaction Wang, Yaqi
1-10 C p.
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812 CO oxidation by linear oxocarbon chains O x -C n -O x (n = 5–10, x = 1, 2): A theoretical study Hassani, Nasim
1-10 C p.
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813 CO oxidation on AlAu nano-composite systems Rajesh, C.
 2018
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814 Copper (II) Schiff base-graphene oxide composite as an efficient catalyst for Suzuki-Miyaura reaction Ansari, Rasheeda M.
 2019
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815 CO quantum dynamics diffusion on Cu(100) Zanuttini, David
1-10 C p. 3-12
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816 Correlation between the photocatalytic activity of CdSe nanostructured thin films with optical band gap and Urbach energy Ghobadi, Nader
1-10 C p.
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817 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 Hany, Sara
 2018
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818 Correlation effect on electronic and lattice properties of cerium oxides: Insights from density functional theory to dynamical mean-field theory Li, Ru-song
1-10 C p.
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819 Correlations of computational ionization energy with experimental oxidation potential and with antioxidant efficiencies in catechins Nagaoka, Shin-ichi
 2019
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820 Corrigendum to “A simplified approach for the coupling of excitation energy transfer” [Chem. Phys. 394 (1) (2012) 56–63] Shi, Bo
 2017
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821 Corrigendum to ‘Fluorescence Correlation Spectroscopy at High Concentrations using Gold Bowtie Nanoantennas’ [Chem. Phys. 406C (2012) 3–8] Kinkhabwala, Anika A.
 2013
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1 p.
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822 Corrigendum to “Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids” [Chem. Phys. 577 (2024) 112133] Rajesh, Vemula
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823 Corrigendum to “Hydration numbers of perchloric acid: Estimation method based on the raoult law” [Chem. Phys. 523 (2019) 211–221] Karelin, A.I.
 2019
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824 Corrigendum to “Investigation of electron-induced scattering resonances using a multiconfigurational polarization propagator and a complex absorbing potential” [Chem. Phys. 564 (2023) 111712] Das, S.
1-10 C p.
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825 Corrigendum to “Low-field 14N nuclear magnetic resonance for detection of dangerous liquids” [Chem. Phys. 513 (2018) 129–134] Mozzhukhin, G.V.
 2019
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826 Corrigendum to “Low temperature state-to-state vibrational kinetics of O + N2(v) and N + O2(v) collisions” [Chem. Phys. 571 (2023) 111937] Armenise, I.
1-10 C p.
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827 Corrigendum to “Study of Fe-doped and glucose-capped CeO2 nanoparticles synthesized by co-precipitation method” [Chem. Phys. 561 (2022) 111617] Taddesse, Paulos
1-10 C p.
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828 Corrigendum to “Substituent effects on the nonadiabatic dynamics of ethylene: π -donors and π -acceptors” [Chem. Phys. 515 (2018) 360–368] MacDonell, Ryan J.
1-10 C p.
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829 Corrigendum to “Theoretical and experimental investigation of Electron Transfer Mediated Decay in ArKr clusters” [Chem. Phys. 482 (2017) 226–238] Fasshauer, Elke
 2018
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830 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] Pingak, Redi Kristian
1-10 C p.
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831 Corrigendum to “Wavelet-based linear-response time-dependent density-functional theory: Excited-states modeling of fluorescent compounds with UV–vis spectra calculations” [Chem. Phys. 402 (2012) 29] Natarajan, Bhaarathi
 2014
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2 p.
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832 Corrosion protection performance of eco-friendly inhibitor for zinc metal surface: Computational modeling Jabbar, Abdullah Hasan
1-10 C p.
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833 Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study Asiri, Jamilah A
1-10 C p.
 artikel
834 Counting individual ions in the air by tagging them with particles Gorbunov, B.
 2017
 1-10 C p. 1-4
4 p.
 artikel
835 Counting single Rhodamine 6G dye molecules in organosilicate nanoparticles Trenkmann, Ines
 2012
 1-10 C p. 41-46
6 p.
 artikel
836 Coupled influence of noise and damped propagation of impurity on linear and nonlinear polarizabilities of doped quantum dots Ganguly, Jayanta
 2015
 1-10 C p. 54-59
6 p.
 artikel
837 Coupled radiative gasdynamic interaction and non-equilibrium dissociation for large-scale returned space vehicles Surzhikov, S.
 2012
 1-10 C p. 56-63
8 p.
 artikel
838 Coupled rate-equation hydrodynamic simulation of a Rydberg gas Gaussian ellipsoid: Classical avalanche and evolution to molecular plasma Haenel, Rafael
 2018
 1-10 C p. 55-66
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839 Coupling of charge-transfer excitons, Frenkel excitons, and vibrations in a two-dimensional quadratic lattice Lalov, I.J.
 2013
 1-10 C p. 127-134
8 p.
 artikel
840 Cr-doped BaSnO3 nanoporous thin films with tunable band gap via a facile colloidal solution route Zhang, Tong-Tong
 2019
 1-10 C p. 91-98
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841 Critical feature space for predicting the glass forming ability of metallic alloys revealed by machine learning Deng, Binghui
1-10 C p.
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842 Cross-linkable fluorene-based hole transporting materials for perovskite solar cells Kamarauskas, Egidijus
1-10 C p.
 artikel
843 Crossover equation of state of a multi-component fluid mixture in the vicinity of liquid-vapor critical points Belyakov, M.Yu.
1-10 C p. 149-155
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844 Crossover parametric equation of state for asymmetric fluids Bakhshandeh , Amin
 2012
 1-10 C p. 32-36
5 p.
 artikel
845 Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C 2 Cl 4 ) molecule Lima, Rafael O.
1-10 C p.
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846 Cross sections for scattering of excited argon atoms on helium atom Pershin, A.
1-10 C p.
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847 Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics Takaba, Hiromitsu
 2017
 1-10 C p. 22-28
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848 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 Karbowiak, M.
 2012
 1-10 C p. 29-38
10 p.
 artikel
849 Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X = Cl, Br, I) van Loef, Edgar
1-10 C p.
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850 Crystal growth in non-isochemical, highly viscous liquids and percolation theory Bocker, Christian
 2012
 1-10 C p. 50-54
5 p.
 artikel
851 Crystalline network form of Gefitinib molecule stabilized by non–covalent interactions: DFT–D calculations Chahkandi, Mohammad
 2019
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852 Crystallization and photophysical dynamics of Tris(8-hydroxyquinoline) aluminum crystals fabricated by micro-spacing sublimation method Xu, Wei-Long
1-10 C p.
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853 Crystallization kinetics from mixture Na2SO4/glycerol droplets of Na2SO4 by FTIR-ATR Tan, Dan-Ting
 2016
 1-10 C p. 131-135
5 p.
 artikel
854 Crystallization of an amorphous solid studied by nuclear quadrupole double resonance Seliger, Janez
 2013
 1-10 C p. 44-48
5 p.
 artikel
855 Crystallographic refinement of collective excitations using standing wave inelastic X-ray scattering Gan , Yu
 2013
 1-10 C p. 160-167
8 p.
 artikel
856 Crystal polymorphs and molecular conformations of fluorinated ionic liquid: 1-Ethyl-3-methylimidazolium perfluorobutanesulfonate Abe, Hiroshi
1-10 C p.
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857 Crystal structure, Hirshfeld surface and DFT based NBO, NLO, ECT and MEP of benzothiazole based hydrazone Singh, Kiran
1-10 C p.
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858 Cu-anchored CNTs for effectively catalytic reduction of 4-nitrophenol Yang, Tongyu
1-10 C p.
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859 Cubic-like A4B4 (A = Be, Mg, Ca; B = O) clusters for novel potential applications under density functional study Trivedi, Sarthak
1-10 C p.
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860 Cubic silicon carbide under tensile pressure: Spinodal instability Herrero, Carlos P.
1-10 C p.
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861 Cubic water clusters as building blocks for self-assembly Gudkovskikh, Sergey V.
1-10 C p.
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862 Cu-Eu supported γ-Al2O3/Y zeolite composite catalyst for hydrogen chloride oxidation to chlorine Zhao, Yuxin
1-10 C p.
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863 Current–voltage characteristics in organic field-effect transistors. Effect of interface dipoles Sworakowski, Juliusz
 2015
 1-10 C p. 106-110
5 p.
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864 Cyanoacetylene (HC3N) and ammonia (NH3) complexes: A DFT theoretical and experimental study Piétri, Nathalie
 2012
 1-10 C p. 98-102
5 p.
 artikel
865 Cycloaddition of ozone to allyl alcohol, acrylic acid and allyl aldehyde: A comparative DFT study Yang, Jing
 2013
 1-10 C p. 161-167
7 p.
 artikel
866 Cyclodextrin-supported organic matrix for application of MALDI-MS for forensics. Soft-ionization to obtain protonated molecules of low molecular weight compounds Yonezawa, Tetsu
 2013
 1-10 C p. 17-22
6 p.
 artikel
867 D-A-D based reversible fluorescent probe for selective detection and cell imaging of copper ion Xu, Hejia
1-10 C p.
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868 Data driven analysis of aromatase inhibitors through machine learning, database mining and library generation Bhutto, Jameel Ahmed
1-10 C p.
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869 DC slice ion imaging of the ultraviolet photodissociation of 2-bromohexane Mao, Rui
1-10 C p.
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870 D-dimensional energies for sodium dimer Zhang, Guang-Dong
 2014
 1-10 C p. 79-84
6 p.
 artikel
871 Decane structure on a graphite surface with sodium dodecyl sulfate and betaine surfactant mixtures: A molecular dynamics study Salazar-Arriaga, Ana Beatriz
1-10 C p.
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872 Deciphering reduction stability of sulfone and fluorinated sulfone electrolytes:Insight from quantum chemical calculations Du, Fuming
1-10 C p.
 artikel
873 Deciphering the role of multiple hydrogen bonding sites on the microsolvation of 3-(phenylamino)-2-cyclohexen-1-one with water in the excited states Misra, Ramprasad
 2013
 1-10 C p. 148-155
8 p.
 artikel
874 Decomposition mechanism of isoprenoid p-cymene during supercritical water gasification by ReaxFF simulation Wang, Yutong
1-10 C p.
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875 Deducing conformational variability of intrinsically disordered proteins from infrared spectroscopy with Bayesian statistics Sethi, Anurag
 2013
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13 p.
 artikel
876 Deep eutectic solvents: Quantum chemical investigation, thermal stability and physicochemical properties Vorobyova, Victoria
1-10 C p.
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877 Defect modulated electronic structure and magnetism in the 1T′ phase of Janus MoSSe Li, Jia-Wen
1-10 C p.
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878 Defects suppression and Co–O–Co bonding mediated influences to enhance the luminescence characteristics of Co doped ZnO nanoparticles Kunj, Saurabh
1-10 C p.
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879 Definitive production of intact organic pentacation radical: Octafluoronaphthalene ionized in intense femtosecond laser fields Kitashoji, Akihiro
 2019
 1-10 C p.
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880 Degradation of lipid based drug delivery formulations during nebulization Klein, David M.
1-10 C p.
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881 Delayed electron relaxation in CdTe nanorods studied by spectral analysis of the ultrafast transient absorption Kriegel, I.
 2016
 1-10 C p. 39-45
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882 Density effect on the isotropic to smectic-C phase transition Mukherjee, Prabir K.
 2013
 1-10 C p. 92-95
4 p.
 artikel
883 Density functional and ab initio investigation of S2N2 and (SN)2 Moon, Jiwon
 2017
 1-10 C p. 60-66
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884 Density-functional calculations of field-dependent ionization potentials and excitation energies of aromatic molecules Davari, Nazanin
 2015
 1-10 C p. 22-29
8 p.
 artikel
885 Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna Basurto, Luis
 2016
 1-10 C p. 1-8
8 p.
 artikel
886 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) Solanki, Deep
1-10 C p.
 artikel
887 Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights Saadh, M.J.
1-10 C p.
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888 Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules Bil, Andrzej
 2014
 1-10 C p. 121-126
6 p.
 artikel
889 Density functional theory calculations of diffusion barriers of organic molecules through the 8-ring of H-SSZ-13 Smith, Ashley T.
1-10 C p.
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890 Density functional theory investigations of PbSnX 2 (X = S, Se, Te) monolayers: Structural and electronic properties Nhan, Le C.
1-10 C p.
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891 Density functional theory investigations on the mechanisms of homogeneous Sm complex catalyzed CO 2 cycloaddition with epoxides Xu, Wenhua
1-10 C p.
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892 Density Functional Theory modeling of the magnetic susceptibility of heme derivatives Mohammadi, Mahnaz
 2019
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893 Density functional theory prediction of pK a for carboxylated single-wall carbon nanotubes and graphene Li, Hao
 2017
 1-10 C p. 47-54
8 p.
 artikel
894 Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases Bagchi, Sabyasachi
 2012
 1-10 C p. 108-117
10 p.
 artikel
895 Density-functional theory study of magnetic and electronic properties of KFe2Se2 under pressure Wang, JiaJun
1-10 C p.
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896 Density functional theory study of neutral and singly-charged (NaBH4) n (n =1–6) nanoclusters Yang, Yongpeng
 2014
 1-10 C p. 45-52
8 p.
 artikel
897 Density functional theory study of the multimode Jahn–Teller problem in the open-shell corannulenes and coronenes Andjelković, Ljubica
 2015
 1-10 C p. 64-74
11 p.
 artikel
898 Density functional theory study on the effect of germanium doping in sphalerite on the adsorption mechanism of butyl xanthate Sheng, Jie
1-10 C p.
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899 Density functional theory study on the influence of pyrrolidine substituent of C60 bisadduct on its supramolecular interaction with porphine Zhao, Li-Hong
 2013
 1-10 C p. 43-48
6 p.
 artikel
900 Dependence of chlorophyll fluorescence quenching on the lipid-to-protein ratio in reconstituted light-harvesting complex II membranes containing lipid labels Akhtar, Parveen
 2019
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901 Dependency of non-homogeneity energy dispersion on absorbance line-shape of luminescent polymers Silva, Marcelo Castanheira da
 2013
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8 p.
 artikel
902 Derivation of the one electron orbital which is associated with the best separable function of a given many electron reference state Šindelka, Milan
 2017
 1-10 C p. 384-386
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903 Derivation of the screened Bloch equations and application to carbon nanostructures Verdenhalven , Eike
 2013
 1-10 C p. 3-10
8 p.
 artikel
904 Describing the chemical bonding in C70 and C70O3 – A quantum chemical topology study Bil, Andrzej
 2014
 1-10 C p. 22-30
9 p.
 artikel
905 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 Farrokhpour, Hossein
 2017
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906 Description of cross-peaks induced by intermolecular vibrational energy transfer in two-dimensional infrared spectroscopy Villaeys, Albert A.
1-10 C p. 12-20
 artikel
907 Design and computational studies on energetic compounds composing bridged bis triazolo-triazine framework Maan, Anjali
1-10 C p.
 artikel
908 Design and implementation of a fs-resolved transmission electron microscope based on thermionic gun technology Piazza, L.
 2013
 1-10 C p. 79-84
6 p.
 artikel
909 Design and performance study of nitrogen-containing cuneane derivatives Tang, Dongrun
1-10 C p.
 artikel
910 Designed Graphane-based spin filters by tuning the sp2/sp3 configuration Sun, Cuicui
1-10 C p.
 artikel
911 Designing high-efficiency organic semi-conductors for organic photodetectors assisted by machine learning and property prediction Mohammedsaleh Katubi, Khadijah
1-10 C p.
 artikel
912 Design of polymer membrane morphology with prescribed structure and diffusion properties Strzelewicz, Anna
1-10 C p.
 artikel
913 Design of two different functional molecular logic devices based on hybrid fluorescence resonance­electron exchange energy transfer Zhang, Jinhong
1-10 C p.
 artikel
914 Destruction of real metal surface due to EM-field localization in fractal system of cracks Maksimenko, V.V.
1-10 C p.
 artikel
915 Detailed mechanism of exchange reactions CO + N, CN + O and NO + C on the 4A″ potential energy surface at high temperature Kroupnov, A.A.
 2019
 1-10 C p. 172-178
 artikel
916 Determination of anticancer activity and mechanism of action of benzooxazepines (BZOs) derivatives using multipronged computational and structural approaches Azad, Iqbal
1-10 C p.
 artikel
917 Determination of contact angle of droplet on convex and concave spherical surfaces Wu, Dongyin
 2015
 1-10 C p. 63-69
7 p.
 artikel
918 Determination of Hansen solubility parameters of ionic liquids using double-sphere type of Hansen solubility sphere method Agata, Yusuke
1-10 C p. 165-173
 artikel
919 Determination of Hansen solubility parameters of particles using a capillary penetration method Tsutsumi, Shinichi
 2019
 1-10 C p. 115-122
 artikel
920 Determination of the elastic modulus of poly(ethylene oxide) using a photoisomerizing dye Jee, Ah-Young
 2013
 1-10 C p. 246-250
5 p.
 artikel
921 Determine electric field directions at semiconductor surfaces by femtosecond frequency domain interferometric second harmonic (FDISH) generation Nelson, C.A.
 2016
 1-10 C p. 69-72
4 p.
 artikel
922 Determining the spatial coherence of excitons from the photoluminescence spectrum in charge-transfer J-aggregates Hestand, Nicholas J.
 2016
 1-10 C p. 262-271
10 p.
 artikel
923 Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers Alharbi, Ahlam R.M.
1-10 C p.
 artikel
924 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 Ishikawa, Haruki
 2013
 1-10 C p. 101-106
6 p.
 artikel
925 Development and application of a ReaxFF reactive force field for molecular dynamics of perfluorinatedketones thermal decomposition Liu, Yue
1-10 C p.
 artikel
926 Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond Du, Xia
 2013
 1-10 C p. 84-91
8 p.
 artikel
927 Development of negative hydrogen ion sources for fusion: Experiments and modelling Fantz, U.
 2012
 1-10 C p. 7-16
10 p.
 artikel
928 Development of nonresonant optimal control simulation to include polarization effects of laser pulses Abe, Hiroya
 2012
 1-10 C p. 13-18
6 p.
 artikel
929 DFT and AIMD study of stability, electronic, magnetic, thermal, and optical properties of two-dimensional ZnX 2 (X = Cl, Br and I) semiconductor Jaafar, Saman Sarkawt
1-10 C p.
 artikel
930 DFT calculations of the local structures and the EPR parameters for Rh2+ doped AO (A = Mg, Ca) crystals Zhang, Gao-Jun
1-10 C p.
 artikel
931 DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Ag n (n =2–20,92) Bokareva, Olga S.
 2014
 1-10 C p. 40-48
9 p.
 artikel
932 DFT investigation on electronic properties of the first principle three models of titanium-zirconium nanoclusters doped with two molecules of gallium-arsenic Luaibi, Iman Nahudh
1-10 C p.
 artikel
933 DFT investigation on the design and optimization of icosahedral and octahedral beryllium nitride (Be3N2)x fullerene analogue. A comparative study with isosymmetry carbon fullerene Nehdi, K.
1-10 C p.
 artikel
934 DFT investigation on the mechanism of catalytic reaction between 3-diazoindolin-2-imines and N-ethylaniline catalyzed by Rh2(Oct)4 Zhou, Da-Gang
1-10 C p.
 artikel
935 DFT investigations on AuVO 3 + , a barrier-free catalyst for oxidation of CO with O2 Zhang, Hao-Xu
 2016
 1-10 C p. 69-76
8 p.
 artikel
936 DFT modeling of successive hydrogenated subnano-size aluminum clusters Charkin, O.P.
 2019
 1-10 C p. 112-122
 artikel
937 DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study Hernández-Haro, Noemí
1-10 C p. 225-231
 artikel
938 DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck–Condon and Herzberg–Teller approaches including Duschinsky effect Karaush, Nataliya N.
 2015
 1-10 C p. 65-71
7 p.
 artikel
939 DFT studies for three Cu(II) coordination polymers: Geometrical and electronic structures, g factors and UV–visible spectra Ding, Chang-Chun
 2018
 1-10 C p. 20-25
 artikel
940 DFT studies of aggregation induced energy splitting and excitonic diversification in benzene and anthracene multimers Testoff, Thomas T.
1-10 C p.
 artikel
941 DFT study of formaldehyde adsorption on vacancy defected graphene doped with B, N, and S Zhou, Qingxiao
 2014
 1-10 C p. 80-86
7 p.
 artikel
942 DFT study of gadolinium aluminohydrides and aluminofluorides Paduani , C.
 2013
 1-10 C p. 1-7
7 p.
 artikel
943 DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces Gašparič, Lea
1-10 C p.
 artikel
944 DFT study of optoelectronic and magnetic properties of a novel type perovskites Barhoumi, M.
1-10 C p. 120-128
 artikel
945 DFT study of [Pt(Cl)2L] complex (L = rubeanic acid) and its derived compounds with DNA purine bases Kumar, Amit
1-10 C p.
 artikel
946 DFT study of reaction processes of methane combustion on PdO(100) Dianat, Arezoo
 2014
 1-10 C p. 53-60
8 p.
 artikel
947 DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te) Obeidat, Abdalla
1-10 C p.
 artikel
948 DFT study on Al-integrated nitrogen-doped C60-fullerene for nitrous oxide reduction and carbon monoxide oxidation Farhadi, Bita
1-10 C p.
 artikel
949 DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution) Zinouri, Reihaneh
1-10 C p.
 artikel
950 DFT study on stability and H2 adsorption activity of bimetallic Au79− n Pd n (n =1–55) clusters Liu, Xuejing
 2013
 1-10 C p. 179-185
7 p.
 artikel
951 DFT study on tailoring the structural, electronic and optical properties of bilayer graphene through metalloids intercalation Shuai, Yong
1-10 C p.
 artikel
952 DFT study on the effect of exocyclic substituents on the proton affinity of 1-methylimidazole Liu, Haining
 2013
 1-10 C p. 21-25
5 p.
 artikel
953 Diagnostics of solar chromosphere plasma based on observations of millimeter radiation Nagnibeda, V.G.
 2012
 1-10 C p. 33-36
4 p.
 artikel
954 Dielectric constant of disordered phases of the smallest monoalcohols: Evidence for the hindered plastic crystal phase Kondrin, M.V.
1-10 C p.
 artikel
955 Dielectric properties of acetonitrile confined in carbon nanotubes Orhan, Mehmet
1-10 C p.
 artikel
956 Differences in intermolecular interactions between 4-hydroxycoumarin and 7-hydroxycoumarin studied by terahertz spectroscopy and density functional theory Chen, Tao
1-10 C p.
 artikel
957 Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation Higuchi, Yuji
 2015
 1-10 C p. 96-101
6 p.
 artikel
958 Diffuse-functions effects on theoretical calculation of disulfide dianion in water Ohko, Yoshihisa
1-10 C p.
 artikel
959 Diffusion and adsorption of dimers on reconstructed Pt(110) surfaces: First principle and EAM studies Matrane, I.
 2018
 1-10 C p. 96-101
 artikel
960 Diffusion effects on the determination of surface catalysis in Inductively Coupled Plasma facility Viladegut, Alan
 2017
 1-10 C p. 88-97
 artikel
961 Diffusion mechanism of H and O at the interstitial sites of a Ti-Zr alloy sorbent: A first-principles investigation Zhu, Yang
1-10 C p.
 artikel
962 Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters Angelotti, Wagner F.D.
1-10 C p.
 artikel
963 Diffusion of Brownian particles in a tilted periodic potential under the influence of an external Ornstein–Uhlenbeck noise Bai, Zhan-Wu
 2018
 1-10 C p. 62-66
 artikel
964 Diffusion of carbon and nitrogen in TC4 titanium alloy plasma electrolytic saturation Pang, Jing
 2018
 1-10 C p. 12-18
 artikel
965 Diffusion of hydrocarbon in zeolite and effect due to pore topology: Neutron scattering and MD simulation studies Mitra, S.
 2014
 1-10 C p. 69-77
9 p.
 artikel
966 Diffusion of spherical solutes: A fractional molecular-hydrodynamic study of solvent dependence Chan, T.C.
 2016
 1-10 C p. 25-36
12 p.
 artikel
967 Diffusion–reaction approach to electronic relaxation in solution: Exact solution of Smoluchowski equation for parabolic potential in presence of a rectangular sink Mondal, Proma
1-10 C p.
 artikel
968 Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs Canola, Sofia
 2016
 1-10 C p. 130-138
9 p.
 artikel
969 Dimeric cation-cation aggregates stabilized by 2Ch-2N chalcogen bonds: Crystallographic and theoretical evidences Liu, Na
1-10 C p.
 artikel
970 Dipole and quadrupole polarizabilities and oscillator strengths of spherical quantum dot Yakar, Yusuf
1-10 C p. 213-220
 artikel
971 Dipole behavior in thin film heterostructure composed of Er-doped SnO2 and GaAs: Influence of polarization bias, temperature and stray light Russo, Fabricio T.
1-10 C p.
 artikel
972 Direct and solvent-assisted thione–thiol tautomerism in 5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione: Experimental and molecular modeling study Burcu Arslan, N.
 2014
 1-10 C p. 1-11
11 p.
 artikel
973 Direct application of the phase estimation algorithm to find the eigenvalues of the Hamiltonians Daskin, Ammar
 2018
 1-10 C p. 87-94
 artikel
974 Direct global optimization of Onsager-Machlup action using Action-CSA Lee, Juyong
1-10 C p.
 artikel
975 Directional nature of hydrophobic interactions: Implications for the mechanism of molecular recognition Sun, Qiang
1-10 C p.
 artikel
976 Directional observations of guanine and cytosine pairing structures on HOPG Xu, Xuming
1-10 C p.
 artikel
977 Direct observation of copper-induced role on Ullmann reaction by scanning tunneling microscopy Leng, Xinli
 2019
 1-10 C p. 65-68
 artikel
978 Direct observation of meta-selective C-H activation on Pd(111) by scanning tunneling microscopy Leng, Xinli
1-10 C p.
 artikel
979 Direct observation of the change in transient molecular structure of 9,9′-bianthryl using a 10 fs pulse UV laser Hashimoto, Sena
1-10 C p. 128-134
 artikel
980 Direct Z-scheme charge separation mechanism and photocatalytic properties of (BiO)2CO3-BiOCl composites prepared in-situ Duan, Ran
1-10 C p.
 artikel
981 Direct Z-scheme heterojunction rutile-TiO2/g-C3N4 catalyst constructed by solid grinding method for photocatalysis degradation Li, Genxiang
1-10 C p.
 artikel
982 Direct Z-scheme SnC/InP heterostructure photocatalyst for overall water-splitting with broad optical absorption and strong catalytic activity Zhang, Yan
1-10 C p.
 artikel
983 Discrimination of hydration states of hydrated salts using terahertz time-domain spectroscopy Ali, Ahsan
1-10 C p.
 artikel
984 Discrimination of Sol and Gel states in an aging clay suspension Shayeganfar, F.
 2013
 1-10 C p. 167-172
6 p.
 artikel
985 Dispersed phase particles in the solutions of chiral trifluoroacetylated α-aminoalcohols Zlenko, Dmitry V.
 2019
 1-10 C p. 74-80
 artikel
986 Dispersive interactions in graphitic nanostructures Woods, L.M.
 2013
 1-10 C p. 116-122
7 p.
 artikel
987 Disproportional proton tautomers of pipecolic acid and 2,6-dichloro-4-nitrophenol in a 2:3 complex Anioła, Michalina
 2016
 1-10 C p. 88-95
8 p.
 artikel
988 Dissipative particle dynamics for anti-icing on solid surfaces Zhang, Kaixuan
1-10 C p.
 artikel
989 Dissipaton dynamics theory versus quantum master equations Wang, Yao
 2018
 1-10 C p. 94-101
 artikel
990 Dissociating diatomic molecules in ultrafast and intense light Buth, Christian
 2019
 1-10 C p. 91-100
 artikel
991 Dissociation and localization dynamics of charge transfer excitons at a donor-acceptor interface Duan, Hong-Guang
 2020
 1-10 C p.
 artikel
992 Dissociation dynamics of CH3I in electric spark induced breakdown revealed by time-resolved laser induced breakdown spectroscopy Wang, Yang
 2015
 1-10 C p. 30-35
6 p.
 artikel
993 Dissociation of ZnO ring from Zn3O3 cluster by CASSCF Tayade, Nishant T.
1-10 C p.
 artikel
994 Dissociation–recombination models in hypersonic boundary layer O2/O flows Armenise, I.
 2012
 1-10 C p. 104-110
7 p.
 artikel
995 Dissociative adsorption of H2 on metal cluster and (111) surface of Ag, Co, Cu and Ru Amaya-Roncancio, S.
1-10 C p.
 artikel
996 Dissociative electron attachment to vibrationally excited H2 molecules involving the 2 Σ g + resonant Rydberg electronic state Celiberto, R.
 2012
 1-10 C p. 206-213
8 p.
 artikel
997 Distinction of photoelectron spectroscopy of cis- and trans-acrolein explored by theoretical computation Chang, Jia-Lin
1-10 C p.
 artikel
998 Distinct self-assembly of dithiol monolayers on Au(111) in water and hexane Sharif, Aisyah M.
 2014
 1-10 C p. 77-82
6 p.
 artikel
999 Distinct water behaviors at the surfaces of siloxane and gibbsite layers: Response to the concentration and cation type Yu, Xiao
1-10 C p.
 artikel
1000 Distortion of the amide-I and -II bands of an α-helical membrane protein, pharaonis halorhodopsin, depends on thickness of gold films utilized for surface-enhanced infrared absorption spectroscopy Guo, Hao
 2013
 1-10 C p. 8-16
9 p.
 artikel
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