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Role of water clusters in the reaction of the simplest Criegee intermediate CH2OO with water vapour Long ChenWenliang WangJian Lü Regular Article 21 October 2016 Article: 252
Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations S. TolosaJ. A. SansónN. Mora-Diez Regular Article 18 October 2016 Article: 251
FASP: a framework for automation of Slater–Koster file parameterization Maicon Pierre LourençoMaurício Chagas da SilvaHélio A. Duarte Regular Article 18 October 2016 Article: 250
Theoretical study of the global and local reactivity of a series of 3-aryl coumarins J. Sergio Durand-NiconoffMyrna H. MatusFrancisco J. Meléndez Regular Article 17 October 2016 Article: 249
Optimized effective potentials at a glance: the effective exchange potential of Becke–Johnson applied to molecules Emil Proynov Regular Article 17 October 2016 Article: 248
Molecular graphs of \(\hbox {Mo}_{2n}\hbox {C}_n\) (n = 1–10) clusters Domingo Cruz-OlveraGerald GeudtnerPatrizia Calaminici Regular Article 17 October 2016 Article: 247
An efficient optimization method for geminal-based wave functions Koushik Chatterjee Regular Article 14 October 2016 Article: 246
Theoretical investigation of the reaction of ethanol with ground-state Co+(3F) Fengyun ZhangHongguang SuiWenyue Guo Regular Article 11 October 2016 Article: 245
Polarization effects on the third-order nonlinear optical properties of two polymorphs of enamine derivative Gabriela C. RibeiroLeonardo R. AlmeidaBasílio Baseia Regular Article 11 October 2016 Article: 244