Antiradical capacity of ommochromes Yanet RomeroAna Martínez Original Paper 04 August 2015 Article: 220
Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells Ruifa Jin Original Paper 02 August 2015 Article: 219
Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study Mittal L. DesaiMrinal Kanti SiBishwajit Ganguly Original Paper 01 August 2015 Article: 218
Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2 Stefan Vogt-GeisseJudy I-Chia WuHenry F. Schaefer III Original Paper 01 August 2015 Article: 217
Computational study enlightens the structural role of the alcohol acyltransferase DFGWG motif Luis Morales-QuintanaMaría Alejandra Moya-LeónRaúl Herrera Original Paper 31 July 2015 Article: 216
Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine E. Chigo AnotaY. TlapaleJ. A. Rivera Márquez Original Paper 31 July 2015 Article: 215
Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach D. DargentE. L. ZinsM. E. Alikhani Original Paper 30 July 2015 Article: 214
Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes Adriana Pérez-GonzálezJuan Raúl Alvarez-IdaboyAnnia Galano Original Paper 30 July 2015 Article: 213
The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum model Marcos Caroli RezendeMoisés Domínguez Original Paper 30 July 2015 Article: 212
Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations A. Ben FredjG. M. Day Original Paper 30 July 2015 Article: 211
π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquids Dongmei DuAiping FuXiao Zhu Original Paper 28 July 2015 Article: 210
Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties Sa ChenHong-Liang XuZhong-Min Su Original Paper 28 July 2015 Article: 209
Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin Fangjin ChenTing XieJianfeng Pei Original Paper 28 July 2015 Article: 208
Hydrogen abstraction mechanisms and reaction rates of toluene+NO3 Yongmei MaKehe SuYan Liu Original Paper 23 July 2015 Article: 207
DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion Cheng HanCaili ZhangXiaolei Wu Original Paper 23 July 2015 Article: 206
Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I) Xinying LiZhen-duo Geng Original Paper 23 July 2015 Article: 205
G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table Douglas Henrique PereiraCarlos Murilo Romero RochaRogério Custodio Original Paper 22 July 2015 Article: 204
Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes Fen WangShuhua ZhuHongzong Yin Original Paper 22 July 2015 Article: 203
A new exploration of the addition reaction of the silylenoid H2SiLiF with ethylene Mingxia ZhangWenzuo LiJianbo Cheng Original Paper 21 July 2015 Article: 202
Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring Tianyi WangChunmei ZhengMingzhu Xia Original Paper 21 July 2015 Article: 201
Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives Huisheng HuangZhimin LiFulan Zhang Original Paper 19 July 2015 Article: 200
Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b′]difuran derivatives: simple yet effective strategy Aijaz Rasool ChaudhryR. AhmedAbdullah G. Al-Sehemi Original Paper 16 July 2015 Article: 199
Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in Enterobacteriaceae Ahmad R. ShahverdiSako MirzaieAlireza Foroumadi Original Paper 15 July 2015 Article: 198
Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form Jan K. KoniecznyW. Andrzej Sokalski Original Paper 14 July 2015 Article: 197
Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniae Fengxue LiDingguo Xu Original Paper 14 July 2015 Article: 196
A density functional theory study of CO oxidation on CuO1-x(111) Bing-Xing YangLi-Ping YeYong Luo Original Paper 12 July 2015 Article: 195
Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment Mei ZhangXueying ZhangXiaoyan Li Original Paper 12 July 2015 Article: 194
In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activity Jyoti Singh Tomar Original Paper 12 July 2015 Article: 193
Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu M. WarrierP. PahariS. Chaturvedi Original Paper 11 July 2015 Article: 192
Computational design of enzyme–ligand binding using a combined energy function and deterministic sequence optimization algorithm Ye TianXiaoqiang HuangYushan Zhu Original Paper 11 July 2015 Article: 191
The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation study Li ZhaoPupu ZhangPu Tian Original Paper 08 July 2015 Article: 190
Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanine Steve Jonathan Koyambo-KonzapaAlain MinguirbaraMama Nsangou Original Paper 07 July 2015 Article: 189
Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis Wu LiYan-ming ZhuYu Liu Original Paper 07 July 2015 Article: 188
