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The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging Peter MaxwellNicodemo di PasqualePaul L. A. Popelier Regular Article Open access 27 July 2016 Article: 195
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Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives Morgane VacherMichael J. BearparkMichael A. Robb Feature Article Open access 12 July 2016 Article: 187
DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction Ana P. de Lima BatistaFernando CoelhoAtaualpa A. C. Braga Regular Article 12 July 2016 Article: 186
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Ligand modification effects on the electrochromic character of ruthenium sulfoxide complexes: a theoretical perspective Lisheng ZhangHuifang LiXiaolin Fan Regular Article 09 July 2016 Article: 183
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