A method for fast safety screening of explosives in terms of crystal packing and molecular stability Xiaohua HuNana ChenWeichen Li Original Paper 01 July 2016 Article: 170
Hydration effect on proton transfer in melamine−cyanuric acid complex Shihai YanBaotao KangLixiang Sun Original Paper 28 June 2016 Article: 169
A comparison of X-ray and calculated structures of the enzyme MTH1 Hannah RyanMegan CarterSonja B. Braun-Sand Original Paper Open access 27 June 2016 Article: 168
Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde Lixin MoYanli ZengLingpeng Meng Original Paper 24 June 2016 Article: 167
Effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfaces Zhengyang GaoWeijie Yang Original Paper 24 June 2016 Article: 166
Ligand binding to anti-cancer target CD44 investigated by molecular simulations Tin Trung NguyenDuy Phuoc TranMai Suan Li Original Paper 24 June 2016 Article: 165
Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT) Alejandro Morales-Bayuelo Original Paper 21 June 2016 Article: 164
Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase—a potential target to reduce Fusarium head blight disease E. BressoV. LerouxN. F. Martins Original Paper 21 June 2016 Article: 163
Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene Minhua ZhangLihang ChenJing Ma Original Paper 21 June 2016 Article: 162
Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities Gaoyin WuXuejiao J. GaoXingfa Gao Original Paper 18 June 2016 Article: 161
Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies Saeed Aslanzadeh Original Paper 18 June 2016 Article: 160
Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels Pavlo DemianenkoBenoît MinisiniFabienne Poncin-Epaillard Original Paper 16 June 2016 Article: 159
A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study Cem Burak YildizAkin Azizoglu Original Paper 16 June 2016 Article: 158
Binuclear rhenium carbonyl nitrosyls related to dicobalt octacarbonyl and their decarbonylation products Bing XuQian-Shu LiR. Bruce King Original Paper 16 June 2016 Article: 157
Metal binding mediated conformational change of XPA protein:a potential cytotoxic mechanism of nickel in the nucleotide excision repair Jianping HuZiheng HuXiang-Qun Xie Original Paper 16 June 2016 Article: 156
Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(II): a theoretical study Homayoon BahramiSaeed FarhadiFirouzeh Siadatnasab Original Paper 14 June 2016 Article: 155
Computer-simulation-based selection of optimal monomer for imprinting of tri-O-acetyl adenosine in a polymer matrix: calculations for benzene solution Ya. V. DouhayaV. V. BarkalineA. Tsakalof Original Paper 14 June 2016 Article: 154
Comparative theoretical kinetics and thermodynamics study on high-energy insensitive explosive 1,1-diamino-2,2-dinitroethene synthesis Min-Hsien LiuChuan-Wen Liu Original Paper 10 June 2016 Article: 153
Theoretical insights into the properties of amino acid ionic liquids in aqueous solution Xueying ZhuHongqi Ai Original Paper 09 June 2016 Article: 152
Cooperativity of intermolecular hydrogen bonds in microsolvated DMSO and DMF clusters: a DFT, AIM, and NCI analysis Natarajan Sathiyamoorthy Venkataramanan Original Paper 08 June 2016 Article: 151
Theoretical investigation of the addition reaction of the aluminum chlorosilylenoid H2SiAlCl3 with ethylene Mingxia ZhangWenzuo LiJianbo Cheng Original Paper 07 June 2016 Article: 150
DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses R. Behjatmanesh-ArdakaniF. Pourroustaei-ArdakaniZahrabatoul Mosapour Kotena Original Paper 06 June 2016 Article: 149
Modeling prepolymerization step of a serotonin imprinted polymer Ersin GündeğerCenk SelçukiBurcu Okutucu Original Paper 04 June 2016 Article: 148
Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers Se Won BaeSoo Gyeong Cho Original Paper 04 June 2016 Article: 147
Effects of ionization on stability of 1-methylcytosine — DFT and PCM studies Ewa D. RaczyńskaPiotr MichalecMariusz Sapuła Original Paper Open access 03 June 2016 Article: 146