A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide Shuang ZhaoXinZhe TianYunLi Ren Original Paper 01 August 2016 Article: 195
A relativistic DFT probe of polypyrrolic macrocyclic diuranium(III) complexes with terminal solvents and iodines Dong-Mei SuXiu-Jun ZhengQing-Jiang Pan Original Paper 28 July 2016 Article: 194
Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSi n (n = 12–20) Liyuan HouJucai YangYuming Liu Original Paper 28 July 2016 Article: 193
Modulating the strength of tetrel bonding through beryllium bonding Mingxiu LiuLi YangXuefang Yu Original Paper 27 July 2016 Article: 192
TD-DFT calculations and thermal effects on conformers of calmagite in protic solvents varying the degree of protonation Z. N. Cisneros-GarcíaV. F. Mara non-RuizJ. G. Rodríguez-Zavala Original Paper 26 July 2016 Article: 191
Dimerization of quercetin, Diels-Alder vs. radical-coupling approach: a joint thermodynamics, kinetics, and topological study Isabelle FourréFlorent Di MeoPatrick Trouillas Original Paper 24 July 2016 Article: 190
Effects of the adsorption of alkali metal oxides on the electronic, optical, and thermodynamic properties of the Mg12O12nanocage: a density functional theory study Asghar Mohammadi HesariHamid Reza ShamloueiAli Raoof Toosi Original Paper 22 July 2016 Article: 189
Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation Ji-Guo SuShu-Xin ZhaoJing-Yuan Li Original Paper 22 July 2016 Article: 188
Z-Isomers of (4α→6″, 2α→O→1″)-phenylflavan substituted with R′=R=OH. Conformational properties, electronic structure and aqueous solvent effects Erika N. BentzAlicia B. PomilioRosana M. Lobayan Original Paper 22 July 2016 Article: 187
Investigating the mechanism of the selective hydrogenation reaction of cinnamaldehyde catalyzed by Ptn clusters Laicai LiWei WangLin Zhang Original Paper 21 July 2016 Article: 186
A probabilistic approach for estimating water permeability in pressure-driven membranes Linkel K. BoatengRamin MadarshahianJoseph R. V. Flora Original Paper 21 July 2016 Article: 185
Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38) Qianhui XuChang LiuZhongfang Chen Original Paper 16 July 2016 Article: 184
Structural determination of complex natural products by quantum mechanical calculations of 13C NMR chemical shifts: development of a parameterized protocol for terpenes Ana Carolina Ferreira de AlbuquerqueDaniel Joras RibeiroMauro Barbosa de Amorim Original Paper 16 July 2016 Article: 183
The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structures Yujuan LiuXiaoyan LiuYujun Zheng Original Paper 15 July 2016 Article: 182
The role of OH…O and CH…O hydrogen bonds and H…H interactions in ethanol/methanol–water heterohexamers Sol M. MejíaJuan F. EspinalFanor Mondragón Original Paper 14 July 2016 Article: 181
Homology modeling, substrate docking, and molecular simulation studies of mycobacteriophage Che12 lysin A Shainaba A SaadhaliSameer HassanVanaja Kumar Original Paper 13 July 2016 Article: 180
Influence of the chelator structures on the stability of Re and Tc tricarbonyl complexes with iminodiacetic acid tridentate ligands: a computational study Daniel Hernández-ValdésZalua Rodríguez-RieraUlises Jáuregui-Haza Original Paper 12 July 2016 Article: 179
Pharmacophore development and screening for discovery of potential inhibitors of ADAMTS-4 for osteoarthritis therapy Priyanka VermaKrishna DalalMadhu Chopra Original Paper 11 July 2016 Article: 178
Examination of the quality of various force fields and solvation models for the equilibrium simulations of GA88 and GB88 Juan ZengYongxiu LiYe Mei Original Paper 08 July 2016 Article: 177
Investigating the substrate binding mechanism of sulfotransferase 2A1 based on substrate tunnel analysis: a molecular dynamics simulation study Li ZhaoPupu ZhangPu Tian Original Paper 08 July 2016 Article: 176
Van der Waals molecular interactions in the organic functionalization of graphane, silicane, and germanane with alkene and alkyne molecules: a DFT-D2 study Pamela Rubio-PeredaNoboru Takeuchi Original Paper 06 July 2016 Article: 175
The inner-induced effects of YCN in C76 on the structures and nonlinear optical properties Feng-Wei GaoHong-Liang XuZhong-Min Su Original Paper 06 July 2016 Article: 174
Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitution Jianzhong FanXin WangChuankui Wang Original Paper 06 July 2016 Article: 173
Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding Vitaly V. ChabanNadezhda A. Andreeva Original Paper 06 July 2016 Article: 172
Erratum to: Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study Victor M. Rosas-GarcíaIsabel del Carmen Sáenz-TaveraBenjamín Raymundo Garza-Campos Erratum 05 July 2016 Article: 171