Reaction electronic flux and its role in DNA intramolecular proton transfers Rocío DuránEsteban Vöhringer-MartinezBárbara Herrera Original Paper 02 June 2016 Article: 145
Computer-aided rational design of novel EBF analogues with an aromatic ring Shanshan WangYufeng SunXinling Yang Original Paper 01 June 2016 Article: 144
Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods Jan SvobodaKlára MelánováPetr Kovář Original Paper 31 May 2016 Article: 143
Computational approaches to find the active binding sites of biological targets against busulfan T. KarthickPoonam Tandon Original Paper 30 May 2016 Article: 142
A DFT study on the role of long range correlation interaction and solvent effects in homochiral and heterochiral cyclic trimerization of imidazole based heterocyclic amino acids N. V. Suresh Kumar Original Paper 25 May 2016 Article: 141
Quantum chemical study on the stability of honeybee queen pheromone against atmospheric factors Rongwei ShiFanglin Liu Original Paper 20 May 2016 Article: 140
Computational investigation of stoichiometric effects, binding site heterogeneities, and selectivities of molecularly imprinted polymers Jacob J. TerracinaMagnus BergkvistSusan T. Sharfstein Original Paper 20 May 2016 Article: 139
Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study Xinming ZhouBobo CaoHu Fu Original Paper 18 May 2016 Article: 138
Theoretical study of the structures and first hyperpolarizabilities of C60Cl n and Li@C60Cl n (n = 4, 6, 8, 10) Yao-Dong SongLiang WangLi-Ming Wu Original Paper 17 May 2016 Article: 137
Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding Tiziana GinexJordi Muñoz-MuriedasF. Javier Luque Original Paper 17 May 2016 Article: 136
Discovery of ERBB3 inhibitors for non-small cell lung cancer (NSCLC) via virtual screening Rong GuoYuan ZhangYong Zhao Original Paper 17 May 2016 Article: 135
Formation of the Si-B bond: insertion reactions of silylenes into B-X(X = F, Cl, Br, O, and N) bonds Bing GengChongjuan XuZhonghe Chen Original Paper 17 May 2016 Article: 134
First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters Zhenjun Song Original Paper 16 May 2016 Article: 133
QM/MM investigation of the catalytic mechanism of angiotensin-converting enzyme Xia MuChunchun ZhangDingguo Xu Original Paper 16 May 2016 Article: 132
pH dependence of ligand-induced human epidermal growth factor receptor activation investigated by molecular dynamics simulations Jun DongYonghui ZhangZhiyong Zhang Original Paper 14 May 2016 Article: 131
Theoretical study on the substitution reactions of the germylenoid H2GeLiF with SiH3X (X = F, Cl, Br) Gongxiao ZhangYuhua QiChongjuan Xu Original Paper 14 May 2016 Article: 130
Theoretical studies on a new furazan compound bis[4-nitramino-furazanyl-3-azoxy]azofurazan (ADNAAF) Chunmei ZhengYuting ChuXuedong Gong Original Paper 14 May 2016 Article: 129
Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation Tajwar DarKalpit ShahAlister J. Page Original Paper 14 May 2016 Article: 128
The polythiophene molecular segment as a sensor model for H2O, HCN, NH3, SO3, and H2S: a density functional theory study Ali Shokuhi RadMehri EsfahanianSamaneh Bagheri Novir Original Paper 13 May 2016 Article: 127
Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution Tomasz JelińskiPiotr Cysewski Original Paper 13 May 2016 Article: 126
Spectroscopic and nonlinear optical properties of new chalcone fluorescent probes for bioimaging applications: a theoretical and experimental study Przemysław KrawczykMarek PietrzakPiotr Cysewski Original Paper 11 May 2016 Article: 125
Cage-like B40 +: a perfect borospherene monocation Hai-Ru LiQiang ChenSi-Dian Li Original Paper 11 May 2016 Article: 124
Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential Rui-zhi FengShu-hai ZhangLi Gao Original Paper 11 May 2016 Article: 123
Hydrogenated superalkalis and their possible applications Ambrish Kumar SrivastavaNeeraj Misra Original Paper 11 May 2016 Article: 122
Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study Abul Kalam BiswasSunirmal BarikBishwajit Ganguly Original Paper 07 May 2016 Article: 121
Physical nature of intermolecular interactions inside Sir2 homolog active site: molecular dynamics and ab initio study Przemysław CzeleńŻaneta Czyżnikowska Original Paper Open access 06 May 2016 Article: 120
The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes Emilia MakarewiczJan LundellSlawomir Berski Original Paper Open access 04 May 2016 Article: 119