| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H–M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6
|
Guo, Jian-feng
|
|
2013
|
19 |
8 |
p. 3153-3163
|
artikel
|
| 2 |
A Gaussian-3 theoretical study of the alkylthio radicals and their anions: structures, thermochemistry, and electron affinities
|
Gao, Aifang
|
|
2013
|
19 |
8 |
p. 3225-3231
|
artikel
|
| 3 |
A large gap opening of graphene induced by the adsorption of CO on the Al-doped site
|
Peyghan, Ali Ahmadi
|
|
2013
|
19 |
8 |
p. 3007-3014
|
artikel
|
| 4 |
A theoretical investigation on the proton transfer tautomerization mechanisms of 2-thioxanthine within microsolvent and long range solvent
|
Ren, Hong-Jiang
|
|
2013
|
19 |
8 |
p. 3279-3305
|
artikel
|
| 5 |
[(B3O3H3)nM]+(n = 1, 2;M = Cu, Ag, Au): a new class of metal-cation complexes
|
Li, Da-Zhi
|
|
2013
|
19 |
8 |
p. 3219-3224
|
artikel
|
| 6 |
Comparative theoretical studies of energetic pyrazole-pyridine derivatives
|
Zhao, Guo-zheng
|
|
2013
|
19 |
8 |
p. 3403-3410
|
artikel
|
| 7 |
Comparison of gas phase intrinsic properties of cytosine and thymine nucleobases with their O-alkyl adducts: different hydrogen bonding preferences for thymine versus O-alkyl thymine
|
Aliakbar Tehrani, Zahra
|
|
2013
|
19 |
8 |
p. 2993-3005
|
artikel
|
| 8 |
Computational comparison of the kinetic stabilities of diamino- and diamidocarbenes in the 1,2-H shift reaction
|
Lai, Chin-Hung
|
|
2013
|
19 |
8 |
p. 2935-2944
|
artikel
|
| 9 |
Computational insights into the binding modes of Sr-Rex with cofactor NADH/NAD+ and operator DNA
|
Chu, Yanyan
|
|
2013
|
19 |
8 |
p. 3143-3151
|
artikel
|
| 10 |
Degradation of polyvinyl alcohol under mechanothermal stretching
|
Cristancho, Dahiyana
|
|
2013
|
19 |
8 |
p. 3245-3253
|
artikel
|
| 11 |
Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity
|
Jin, Jun-Ling
|
|
2013
|
19 |
8 |
p. 3437-3446
|
artikel
|
| 12 |
Density functional study of structural and electronic properties of small binary BenCum (n + m = 2∼7) clusters
|
Li, Si-Cheng
|
|
2013
|
19 |
8 |
p. 3065-3075
|
artikel
|
| 13 |
Density functional theory investigation of cocaine water complexes
|
Senthilkumar, Lakshmipathi
|
|
2013
|
19 |
8 |
p. 3411-3425
|
artikel
|
| 14 |
Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane
|
Sánchez-Ochoa, Francisco
|
|
2013
|
19 |
8 |
p. 2925-2934
|
artikel
|
| 15 |
Density functional theory study of epoxy polymer chains adsorbing onto single-walled carbon nanotubes: electronic and mechanical properties
|
Ahangari, Morteza Ghorbanzadeh
|
|
2013
|
19 |
8 |
p. 3127-3134
|
artikel
|
| 16 |
DFT studies of the conversion of four mesylate esters during reaction with ammonia
|
Nowacki, Andrzej
|
|
2013
|
19 |
8 |
p. 3015-3026
|
artikel
|
| 17 |
Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione
|
Dobosz, Robert
|
|
2013
|
19 |
8 |
p. 3397-3402
|
artikel
|
| 18 |
Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies
|
Liao, Meng-Sheng
|
|
2013
|
19 |
8 |
p. 3307-3323
|
artikel
|
| 19 |
Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers
|
Alparone, Andrea
|
|
2013
|
19 |
8 |
p. 3095-3102
|
artikel
|
| 20 |
Electron-induced reductive debromination of 2,3,4-tribromodiphenyl ether: a computational study
|
Luo, Jin
|
|
2013
|
19 |
8 |
p. 3333-3338
|
artikel
|
| 21 |
Gene identification and comparative molecular modeling of a Trypanosoma rangeli major surface protease
|
Calixto, Paulo H. M.
|
|
2013
|
19 |
8 |
p. 3053-3064
|
artikel
|
| 22 |
High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study
|
Wang, Congzhi
|
|
2013
|
19 |
8 |
p. 3077-3086
|
artikel
|
| 23 |
Incomplete mixing versus clathrate-like structures: A molecular view on hydrophobicity in methanol–water mixtures
|
Benson, Sven P.
|
|
2013
|
19 |
8 |
p. 3427-3436
|
artikel
|
| 24 |
Insight into the binding model of new antagonists of kappa receptor using docking and molecular dynamics simulation
|
Hu, Shiyuan
|
|
2013
|
19 |
8 |
p. 3087-3094
|
artikel
|
| 25 |
Insight into the 3D structure of ADP-glucose pyrophosphorylase from rice (Oryza sativa L.)
|
Dawar, Chhavi
|
|
2013
|
19 |
8 |
p. 3351-3367
|
artikel
|
| 26 |
Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculations
|
Prajongtat, Pongthep
|
|
2013
|
19 |
8 |
p. 3165-3174
|
artikel
|
| 27 |
Mechanisms on inhibition of polyethylene electrical tree aging: a theoretical study
|
Zhang, Hui
|
|
2013
|
19 |
8 |
p. 3035-3044
|
artikel
|
| 28 |
Metal ions in sugar binding, sugar specificity and structural stability of Spatholobus parviflorus seed lectin
|
Abhilash, Joseph
|
|
2013
|
19 |
8 |
p. 3271-3278
|
artikel
|
| 29 |
Proteasomal cleavage site prediction of protein antigen using BP neural network based on a new set of amino acid descriptor
|
Wang, Yuanqiang
|
|
2013
|
19 |
8 |
p. 3045-3052
|
artikel
|
| 30 |
Quantum-chemical studies on thermodynamic feasibility of 1-methyl-2,4,5-trinitroimidazole processes
|
Jadhav, Pandurang M.
|
|
2013
|
19 |
8 |
p. 3027-3033
|
artikel
|
| 31 |
Rational synthesis of pindolol imprinted polymer by non-covalent protocol based on computational approach
|
Tadi, Kiran Kumar
|
|
2013
|
19 |
8 |
p. 3385-3396
|
artikel
|
| 32 |
Relation between topology and stability of bent titanocenes
|
Lima dos Santos, Hugo Felix
|
|
2013
|
19 |
8 |
p. 2955-2964
|
artikel
|
| 33 |
Relativistic theoretical studies on hydrogen bonds and the electronic structure of aqueous solvated bis(uranyl) complex: an insight into explicit and/or implicit solvent effects
|
Guo, Yuan-Ru
|
|
2013
|
19 |
8 |
p. 3325-3332
|
artikel
|
| 34 |
Retrospective molecular docking study of WY-25105 ligand to β-secretase and bias of the three-dimensional structure flexibility
|
Ghemtio, Leo
|
|
2013
|
19 |
8 |
p. 2971-2979
|
artikel
|
| 35 |
Sequence and structural investigation of a novel psychrophilic α-amylase from Glaciozyma antarctica PI12 for cold-adaptation analysis
|
Ramli, Aizi Nor Mazila
|
|
2013
|
19 |
8 |
p. 3369-3383
|
artikel
|
| 36 |
Stability and isomerization of complexes formed by metal ions and cytosine isomers in aqueous phase
|
Ai, Hongqi
|
|
2013
|
19 |
8 |
p. 3447-3461
|
artikel
|
| 37 |
Structural and energetic properties of canonical and oxidized telomeric complexes studied by molecular dynamics simulations
|
Czeleń, Przemysław
|
|
2013
|
19 |
8 |
p. 3339-3349
|
artikel
|
| 38 |
Structural transitions in mixed ternary noble gas clusters
|
Wu, Xia
|
|
2013
|
19 |
8 |
p. 3119-3125
|
artikel
|
| 39 |
Structures and stabilities of ScBn (n = 1–12) clusters: an ab initio investigation
|
Jia, Jianfeng
|
|
2013
|
19 |
8 |
p. 3255-3261
|
artikel
|
| 40 |
Study on the role of SBA-15 in the oxidative dehydrogenation of n-butane over vanadia catalyst using density functional theory
|
Ha, Nguyen Ngoc
|
|
2013
|
19 |
8 |
p. 3233-3243
|
artikel
|
| 41 |
Synthesis and biological evaluation of cationic fullerene quinazolinone conjugates and their binding mode with modeled Mycobacterium tuberculosis hypoxanthine-guanine phosphoribosyltransferase enzyme
|
Patel, Manishkumar B.
|
|
2013
|
19 |
8 |
p. 3201-3217
|
artikel
|
| 42 |
Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane
|
Wu, Qiong
|
|
2013
|
19 |
8 |
p. 2945-2954
|
artikel
|
| 43 |
Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001)
|
Wang, Fang-ping
|
|
2013
|
19 |
8 |
p. 3135-3142
|
artikel
|
| 44 |
Theoretical investigation of the gas-phase reactions of CF2ClC(O)OCH3 with the hydroxyl radical and the chlorine atom at 298 K
|
Mishra, Bhupesh Kumar
|
|
2013
|
19 |
8 |
p. 3263-3270
|
artikel
|
| 45 |
Theoretical studies of energetic nitrogen-rich ionic salts composed of substituted 5-nitroiminotetrazolate anions and various cations
|
Xiang, Fang
|
|
2013
|
19 |
8 |
p. 3103-3118
|
artikel
|
| 46 |
Thermodynamic computational approach to capture molecular recognition in the binding of different inhibitors to the DNA gyrase B subunit from Escherichia coli
|
Saíz-Urra, Liane
|
|
2013
|
19 |
8 |
p. 3187-3200
|
artikel
|
| 47 |
Tunable differential conductance of single wall C/BN nanotube heterostructure
|
Xiao, Huaping
|
|
2013
|
19 |
8 |
p. 2965-2969
|
artikel
|
| 48 |
Understanding the antioxidant behavior of some vitamin molecules: a first-principles density functional approach
|
Kumar, Vipin
|
|
2013
|
19 |
8 |
p. 3175-3186
|
artikel
|
| 49 |
Zwitterionic conformers of pyrrolysine and their interactions with metal ions—a theoretical study
|
Das, Gunajyoti
|
|
2013
|
19 |
8 |
p. 2981-2991
|
artikel
|
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