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Correction to: NO oxidation catalyzed by Ir4-based nanoclusters: the role of alloying on the catalytic activity Afshan MohajeriNasim HassaniS. Hosein Mousavipour Correction 27 December 2017 Article: 10
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How reliable are Minnesota density functionals for modeling phosphorus–hydrogen NMR spin–spin coupling constants? Mojtaba Alipour Regular Article 19 December 2017 Article: 8
A theoretical study of monomeric polyglutamine chains from molecular dynamics simulations with explicit water Cristina DeziCelic N. Ortíz BalderasPatrizia Calaminici Regular Article 19 December 2017 Article: 7
Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies Adam E. A. FoudaNicholas A. Besley Regular Article Open access 15 December 2017 Article: 6
Estimation of empirically fitted parameters for calculating pK a values of thiols in a fast and reliable way Adriana Pérez-GonzálezRomina Castañeda-ArriagaAnnia Galano Regular Article 12 December 2017 Article: 5
Novel nonequilibrium solvation theory for calculating the vertical ionization energies of alkali metal cations and DNA bases in aqueous MeiJun MingFan WangXiangYuan Li Regular Article 11 December 2017 Article: 4
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Mechanisms and stereoselectivities of phosphine-catalyzed domino reaction of α-benzyl allenoate with 5-phenylmethylene thiazolone: a computational investigation Yan LiWenwen FuChanghai Liang Regular Article 07 December 2017 Article: 2
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