Direct and solvent-assisted keto–enol tautomerism and hydrogen-bonding interactions in 4-(m-chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one: a quantum-chemical study N. Burcu ArslanNamık Özdemir Original Paper 25 January 2015 Article: 19
Nitro and dinitroamino N-oxides of octaazaanthracene as high energy materials Manish Kumar UpadhyaySoumitra Kumar SenguptaHari Ji Singh Original Paper 24 January 2015 Article: 18
Computer simulation study of the intermolecular structure of phosphoric acid–N,N-dimethylformamide mixtures Irina V. FedorovaMichael G. KiselevLyubov P. Safonova Original Paper 24 January 2015 Article: 17
Computational studies of water and carbon dioxide interactions with cellobiose Faranak BazooyarMartin BohlénKim Bolton Original Paper 24 January 2015 Article: 16
Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds — a gas-phase vs. solid-state Car-Parrinello study Jarosław J. PanekAneta Jezierska Original Paper Open access 24 January 2015 Article: 15
Modeling the antiferromagnetic MnIIMnII system within the protein phosphatase-5 catalytic site E. A. SalterR. E. HonkanenA. Wierzbicki Original Paper 24 January 2015 Article: 14
Theoretical study of the reaction mechanism of CH3NO2 with NO2, NO and CO: the bimolecular reactions that cannot be ignored Ji-Dong ZhangLi-Hua KangXin-Lu Cheng Original Paper 24 January 2015 Article: 13
A single theoretical descriptor for the bond-dissociation energy of substituted phenols Carolina AliagaIriux AlmodovarMarcos Caroli Rezende Original Paper 24 January 2015 Article: 12
A mixed basis with off-center Gaussian functions for the calculation of the potential energy surfaces for π-stacking interactions: dimers of benzene and planar C6 Ersin Yurtsever Original Paper 22 January 2015 Article: 11
Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites Wei GengHaitao ZhangXiaojun Yao Original Paper 22 January 2015 Article: 10
Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes Zhou ZhouJinjian WangYuchen Yang Original Paper 22 January 2015 Article: 9
Targeting a cluster of arginine residues of neuraminidase to avoid oseltamivir resistance in influenza A (H1N1): a theoretical study L. Ramírez-Salinas GemaL. E. Tolentino-LopezJ. Correa-Basurto Original Paper 22 January 2015 Article: 8
Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands Xiaozhen GaoNan LiHenry F. Schaefer III Original Paper 22 January 2015 Article: 7
Theoretical study of the dimerization of aqueous beryllium cations Xiaoyan JinHai WuHong Zhang Original Paper 22 January 2015 Article: 6
Molecular dynamics study on the tensile deformation of cross-linking epoxy resin Dong R. XinQiang Han Original Paper 22 January 2015 Article: 5
Charge transfer complexes of fullerene[60] with porphyrins as molecular rectifiers. A theoretical study Filiberto MontielLioudmila FominaSerguei Fomine Original Paper 22 January 2015 Article: 4
An approach to creating a more realistic working model from a protein data bank entry Christopher J. BrandonBenjamin P. MartinSonja B. Braun-Sand Original Paper 22 January 2015 Article: 3
Effect of water in amorphous polyvinyl formal: insights from molecular dynamics simulation Qiang YinLin ZhangKai Du Original Paper 22 January 2015 Article: 2
Quantum chemical studies on nanostructures of the hydrated methylimidazolium–based ionic liquids Hossein RoohiShiva Khyrkhah Original Paper 22 January 2015 Article: 1