Mechanisms for the synthesis of conjugated enynes from diphenylacetylene and trimethylsilylacetylene catalyzed by a nickel(0) complex: DFT study of ligand-controlled selectivity Cheng HuangRongxing HeMing Li Original Paper 03 May 2015 Article: 135
Energetic salts from nitroformate ion Pandurang M. JadhavS. RadhakrishnanRaj K. Pandey Original Paper 03 May 2015 Article: 134
Screening of novel inhibitors targeting lactate dehydrogenase A via four molecular docking strategies and dynamics simulations Rong SunXin LiJinku Bao Original Paper 02 May 2015 Article: 133
Explore the reaction mechanism of the Maillard reaction: a density functional theory study Ge-Rui RenLi-Jiang ZhaoWen-Jun Fang Original Paper 02 May 2015 Article: 132
The reactivity of phenancyl bromide under β-cyclodextrin as supramolecular catalyst: a computational survey Yali WanXueye WangNa Liu Original Paper 01 May 2015 Article: 131
Bacterial nitric oxide reductase: a mechanism revisited by an ONIOM (DFT:MM) study Amr A. A. AttiaRadu Silaghi-Dumitrescu Original Paper 29 April 2015 Article: 130
DFT study of zinc, cadmium, mercury, copper, silver, and gold complexes of 21,23-dioxaporphyrin and one-dimensional arrays of those complexes Ulises Jiménez CastilloHéctor LópezSerguei Fomine Original Paper 28 April 2015 Article: 129
Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield Zechuan YuDenvid Lau Original Paper 26 April 2015 Article: 128
Conformational stability of PCID2 upon DSS1 binding with molecular dynamics simulation Qianjun LiuGuodong HuHaifeng Chen Original Paper 26 April 2015 Article: 127
Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution Lin GuanWenliang WangShiwei Yin Original Paper 25 April 2015 Article: 126
How Y357F, Y276F mutants affect the methylation activity of PRDM9: QM/MM MD and free energy simulations Yuzhuo ChuLu SunShijun Zhong Original Paper 24 April 2015 Article: 125
Retention-time prediction for polycyclic aromatic compounds in reversed-phase capillary electro-chromatography Peter FeenstraHeidrun Gruber-WölflerJohannes Khinast Original Paper 24 April 2015 Article: 124
Conformational behavior of polyalanine peptides with and without protecting groups of varying chain lengths: population of PP-II structure! Fateh S. NandelMohan L. GargMohd Shafique Original Paper 23 April 2015 Article: 123
A computational study on the insertion of CO2 into (PSiP)palladium allyl σ-bond Qin WangCai-Hong GuoHai-Shun Wu Original Paper 21 April 2015 Article: 122
Interfacial adhesion between functionalized polyethylene surface and graphene via molecular dynamic simulation S. Javan NikkhahM. R. MoghbeliS. M. Hashemianzadeh Original Paper 19 April 2015 Article: 121
Effects on lipid bilayer and nitrogen distribution induced by lateral pressure Yu WangLiang ChenJunlang Chen Original Paper 19 April 2015 Article: 120
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds Mohammad SolimannejadHamidreza JouypazadehHossein Farrokhpour Original Paper 16 April 2015 Article: 119
Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes Przemysław Krawczyk Original Paper Open access 16 April 2015 Article: 118
Interaction of OH− with xylan and its hydrated complexes: structures and molecular dynamics study using elongation method Lin JinKai LiuYuriko Aoki Original Paper 16 April 2015 Article: 117
Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets Mansoureh PashangpourAli Ahmadi Peyghan Original Paper 15 April 2015 Article: 116
In-silico analysis of the structure and binding site features of an α-expansin protein from mountain papaya fruit (VpEXPA2), through molecular modeling, docking, and dynamics simulation studies Carlos Gaete-EastmanLuis Morales-QuintanaMaría Alejandra Moya-León Original Paper 12 April 2015 Article: 115
A theoretical study on the strength of the C–NO2 bond and ring strain upon the formation of the intermolecular H-bonding interaction between HF and nitro group in nitrocyclopropane, nitrocyclobutane, nitrocyclopentane or nitrocyclohexane Wei QiuFu-de RenYan-hong Wang Original Paper 12 April 2015 Article: 114
Parameterization for molecular Gaussian surface and a comparison study of surface mesh generation Tiantian LiuMinxin ChenBenzhuo Lu Original Paper 12 April 2015 Article: 113
Comparison of halogen bonds in M−X⋯N contacts (M=C, Si, Ge and X=Cl, Br) Hossein Jalali JahromiKiamars EskandariAzam Alizadeh Original Paper 11 April 2015 Article: 112
Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining Henry B. WedlerRyan P. PembertonSelina C. Wang Original Paper 10 April 2015 Article: 111
Brazilian symposium of theoretical chemistry (SBQT2013) Itamar Borges JrMarco Antonio Chaer Nascimento Editorial 10 April 2015 Article: 110
Curcumin and hydroxamate-derivative (PCI-34058) interfere with histone deacetylase I catalytic core Asp-His charge relay system: atomistic simulation studies I. O. OmotuyiM. O. AbiodunO. Olusanya Original Paper 10 April 2015 Article: 109
Theoretical study of spectroscopic constants and anharmonic force field of SiF2 Jing LiMeishan WangDianmin Tong Original Paper 09 April 2015 Article: 108
Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation Salvador MonchoEdward N. BrothersMichael B. Hall Original Paper 09 April 2015 Article: 107
A theoretical study of the unfolding pathway of reduced Human serum albumin Guillaume ParisChristophe RamseyerMironel Enescu Original Paper 08 April 2015 Article: 106
On the interactions of leflunomide and teriflunomide within receptor cavity — NMR studies and energy calculations Jacek KujawskiMarek K. BernardBeata Drabińska Original Paper Open access 08 April 2015 Article: 105
Understanding the role of the trifluoromethyl group in reactivity and regioselectivity in [3+2] cycloaddition reactions of enol acetates with nitrones. A DFT study Hatem LayebAbdelmalek Khorief NacereddineLuis R. Domingo Original Paper 08 April 2015 Article: 104