| no |
title |
author |
magazine |
year |
volume |
issue |
page(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
|
article
|
| 2 |
A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture
|
Iuga, Cristina
|
|
2014
|
20 |
5 |
p. 1-9
|
article
|
| 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
|
article
|
| 4 |
Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF
|
Qi, Yuhua
|
|
2014
|
20 |
5 |
p. 1-6
|
article
|
| 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
|
article
|
| 6 |
DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids
|
Mikula, Hannes
|
|
2014
|
20 |
5 |
p. 1-12
|
article
|
| 7 |
Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus
|
Nguyen, Phuong T. V.
|
|
2014
|
20 |
5 |
p. 1-12
|
article
|
| 8 |
Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus
|
Nguyen, Phuong T. V.
|
|
|
20 |
5 |
|
article
|
| 9 |
Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction
|
Woi, Pei Meng
|
|
2014
|
20 |
5 |
p. 1-15
|
article
|
| 10 |
First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene
|
Khosravi, Azadeh
|
|
2014
|
20 |
5 |
p. 1-7
|
article
|
| 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
|
article
|
| 12 |
Geometries, stabilities and electronic properties of beryllium-silicon Be2Sin clusters
|
Zhang, Shuai
|
|
2014
|
20 |
5 |
p. 1-9
|
article
|
| 13 |
Impact sensitivity and crystal lattice compressibility/free space
|
Politzer, Peter
|
|
2014
|
20 |
5 |
p. 1-8
|
article
|
| 14 |
Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models
|
Kelterer, Anne-Marie
|
|
2014
|
20 |
5 |
p. 1-10
|
article
|
| 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
|
article
|
| 16 |
Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis
|
Penhoat, M. A. Hervé du
|
|
2014
|
20 |
5 |
p. 1-8
|
article
|
| 17 |
Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger
|
Prasad, Ajit Kumar
|
|
2014
|
20 |
5 |
p. 1-10
|
article
|
| 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
|
article
|
| 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
|
article
|
| 20 |
Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study
|
Torres, Ana E.
|
|
2014
|
20 |
5 |
p. 1-9
|
article
|
| 21 |
Prediction on miscibility of silicone and gasoline components by Monte Carlo simulation
|
Li, Qingyin
|
|
2014
|
20 |
5 |
p. 1-7
|
article
|
| 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
|
article
|
| 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
|
article
|
| 24 |
Theoretical investigation of a “turn-on” fluorescent sensor induced by complexation of mercury(II) ion
|
Xia, Yong
|
|
2014
|
20 |
5 |
p. 1-8
|
article
|
| 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
|
article
|
| 26 |
Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst
|
Mazzone, Gloria
|
|
2014
|
20 |
5 |
p. 1-8
|
article
|
Journal description