Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgnSm (n + m ≤ 7) clusters Li-Li HanXiao-Yu KuangHong-Hong Li Original Paper 10 May 2014 Article: 2252
Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst Gloria MazzoneMarta E. AlbertoEmilia Sicilia Original Paper 09 May 2014 Article: 2250
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 Davood Nori-SharghSeiedeh Negar MousaviHakan Kayi Original Paper 10 May 2014 Article: 2249
Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target Marco TutoneLicia PantanoAnna Maria Almerico Original Paper 06 May 2014 Article: 2247
Molecular simulation investigation on the interaction between barrier-to-autointegration factor or its Gly25Glu mutant and DNA Yu-Dong ShangJi-Long ZhangQing-Chuan Zheng Original Paper 06 May 2014 Article: 2246
Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations Alexander M. StromSamuel C. FehlingSanchita Hati Original Paper Open access 09 May 2014 Article: 2245
Prediction on miscibility of silicone and gasoline components by Monte Carlo simulation Qingyin LiDong LiuZifeng Yan Original Paper 10 May 2014 Article: 2244
Theoretical investigation of a “turn-on” fluorescent sensor induced by complexation of mercury(II) ion Yong XiaZhengjian QiXin Ji Original Paper 02 May 2014 Article: 2243
Geometries, stabilities and electronic properties of beryllium-silicon Be2Si n clusters Shuai ZhangJing-He WuGen-Quan Li Original Paper 29 April 2014 Article: 2242
Mechanism of AuCl3-catalyzed cyclization of 1-(Indol-2-yl)-3-alkyn-1-ols: a DFT study Jingna ShaoRongxing HeMing Li Original Paper 07 May 2014 Article: 2239
Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study Hongping ZhangWeidong HeXiong Lu Original Paper 02 May 2014 Article: 2238
Fosfomycin Induced Structural Change in Fosfomycin Resistance Kinases FomA: Molecular Dynamics and Molecular Docking Studies Yun-Jian WuQing-Chuan ZhengHong-Xing Zhang Original Paper 27 April 2014 Article: 2236
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 Dianguo Geng Original Paper 29 April 2014 Article: 2235
Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger Ajit Kumar PrasadPhool C. Mishra Original Paper 29 April 2014 Article: 2233
First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene Azadeh KhosraviAbdolhosein FereidoonSeyede Negar Emami Original Paper 29 April 2014 Article: 2230
Impact sensitivity and crystal lattice compressibility/free space Peter PolitzerJane S. Murray Original Paper 23 April 2014 Article: 2223
Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis M. A. Hervé du PenhoatP. López-TarifaM. C. Bacchus-Montabonel Original Paper 09 May 2014 Article: 2221
Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction Pei Meng WoiMaizathul Akmam A. BakarYatimah Alias Original Paper 27 April 2014 Article: 2219
Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models Anne-Marie KeltererGeorg UrayWalter M. F. Fabian Original Paper 17 April 2014 Article: 2217
Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus Phuong T. V. NguyenHaibo YuPaul A. Keller Original Paper 23 April 2014 Article: 2216
Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF Yuhua QiJing MaMaoxia He Original Paper 23 April 2014 Article: 2213
Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study Ana E. TorresPatricia GuadarramaSerguei Fomine Original Paper 16 April 2014 Article: 2208
Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8 Sukesh KalvaD. VinodLilly M. Saleena Original Paper 23 April 2014 Article: 2191
A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture Cristina IugaCorina SolísAnnik Vivier-Bunge Original Paper 15 April 2014 Article: 2186
DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids Hannes MikulaDennis SvatunekJohannes Fröhlich Original Paper 03 May 2014 Article: 2181