nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study
|
Zhang, Hongping |
|
2014 |
20 |
5 |
p. 1-7 |
artikel |
2 |
A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture
|
Iuga, Cristina |
|
2014 |
20 |
5 |
p. 1-9 |
artikel |
3 |
Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8
|
Kalva, Sukesh |
|
2014 |
20 |
5 |
p. 1-18 |
artikel |
4 |
Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF
|
Qi, Yuhua |
|
2014 |
20 |
5 |
p. 1-6 |
artikel |
5 |
Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations
|
Nori-Shargh, Davood |
|
2014 |
20 |
5 |
p. 1-11 |
artikel |
6 |
DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids
|
Mikula, Hannes |
|
2014 |
20 |
5 |
p. 1-12 |
artikel |
7 |
Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus
|
Nguyen, Phuong T. V. |
|
2014 |
20 |
5 |
p. 1-12 |
artikel |
8 |
Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus
|
Nguyen, Phuong T. V. |
|
|
20 |
5 |
|
artikel |
9 |
Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction
|
Woi, Pei Meng |
|
2014 |
20 |
5 |
p. 1-15 |
artikel |
10 |
First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene
|
Khosravi, Azadeh |
|
2014 |
20 |
5 |
p. 1-7 |
artikel |
11 |
Fosfomycin Induced Structural Change in Fosfomycin Resistance Kinases FomA: Molecular Dynamics and Molecular Docking Studies
|
Wu, Yun-Jian |
|
2014 |
20 |
5 |
p. 1-11 |
artikel |
12 |
Geometries, stabilities and electronic properties of beryllium-silicon Be2Sin clusters
|
Zhang, Shuai |
|
2014 |
20 |
5 |
p. 1-9 |
artikel |
13 |
Impact sensitivity and crystal lattice compressibility/free space
|
Politzer, Peter |
|
2014 |
20 |
5 |
p. 1-8 |
artikel |
14 |
Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models
|
Kelterer, Anne-Marie |
|
2014 |
20 |
5 |
p. 1-10 |
artikel |
15 |
Mechanism of AuCl3-catalyzed cyclization of 1-(Indol-2-yl)-3-alkyn-1-ols: a DFT study
|
Shao, Jingna |
|
2014 |
20 |
5 |
p. 1-14 |
artikel |
16 |
Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis
|
Penhoat, M. A. Hervé du |
|
2014 |
20 |
5 |
p. 1-8 |
artikel |
17 |
Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger
|
Prasad, Ajit Kumar |
|
2014 |
20 |
5 |
p. 1-10 |
artikel |
18 |
Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target
|
Tutone, Marco |
|
2014 |
20 |
5 |
p. 1-10 |
artikel |
19 |
Molecular simulation investigation on the interaction between barrier-to-autointegration factor or its Gly25Glu mutant and DNA
|
Shang, Yu-Dong |
|
2014 |
20 |
5 |
p. 1-9 |
artikel |
20 |
Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study
|
Torres, Ana E. |
|
2014 |
20 |
5 |
p. 1-9 |
artikel |
21 |
Prediction on miscibility of silicone and gasoline components by Monte Carlo simulation
|
Li, Qingyin |
|
2014 |
20 |
5 |
p. 1-7 |
artikel |
22 |
Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgnSm (n + m ≤ 7) clusters
|
Han, Li-Li |
|
2014 |
20 |
5 |
p. 1-10 |
artikel |
23 |
Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations
|
Strom, Alexander M. |
|
2014 |
20 |
5 |
p. 1-11 |
artikel |
24 |
Theoretical investigation of a “turn-on” fluorescent sensor induced by complexation of mercury(II) ion
|
Xia, Yong |
|
2014 |
20 |
5 |
p. 1-8 |
artikel |
25 |
Theoretical investigations on the enhancing effect of the cation–π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH3 (M = Li+, Na+, Cu+, Ag+, Au+; X = Cl, Br) complexes
|
Geng, Dianguo |
|
2014 |
20 |
5 |
p. 1-5 |
artikel |
26 |
Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst
|
Mazzone, Gloria |
|
2014 |
20 |
5 |
p. 1-8 |
artikel |