New benzene dimers: an MRMP2 study J. McNeelyA. Yu. Rogachev Regular Article 21 April 2020 Article: 87
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2018)” conference Manuel F. Ruiz-LópezManuel Alcamí Preface 20 April 2020 Article: 86
High-temperature rate constants for CH3OCOH + OH reactions: the effects of multiple structures and paths Igor Araujo LinsMaiara Oliveira PassosTiago Vinicius Alves Regular Article 20 April 2020 Article: 85
Theoretical study of the adsorption of diphenylalanine on pristine graphene D. A. Silva-AlvesM. V. S. CamaraT. Andrade-Filho Regular Article 10 April 2020 Article: 83
Gas-phase reaction mechanism of p-type doping in group III nitrides growth: auxiliary decomposition effect of H radicals on Cp2Mg Liu TangHong ZhangYinmei Yuan Regular Article 09 April 2020 Article: 82
Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au) Qing LuKirk A. Peterson Regular Article 09 April 2020 Article: 81
Quantum mechanics meets scaling theory near the critical point Carlos BistafaTárcius N. RamosSylvio Canuto Regular Article 09 April 2020 Article: 80
Intercalation of small molecules in alkali metal fullerides superconductors Renato C. da SilvaCristiano C. BastosAntonio C. Pavão Regular Article 08 April 2020 Article: 79
Theoretical investigation on the substituent effects of the C–H/π interaction Yan TianLi WangXiongzi Dong Regular Article 06 April 2020 Article: 78
Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations Vitor H. Menezes da SilvaCaio C. OliveiraAtaualpa A. C. Braga Regular Article 04 April 2020 Article: 77
A new method for optimizing a set of nonlinear parameters: application in total Hartree–Fock atomic energy calculations Francisco E. JorgeAntônio Canal Neto Regular Article 03 April 2020 Article: 76
Theoretical O–CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules Tianshu DuFrank H. QuinaAdelia J. A. Aquino Regular Article 02 April 2020 Article: 75
DFT/TDDFT investigation on the structural and optical properties of Au13L clusters Edna S. MachadoNailton M. RodriguesViviane C. Felicíssimo Regular Article 02 April 2020 Article: 74
Electron nuclear dynamics with plane wave basis sets: complete theory and formalism Erico S. TeixeiraJorge A. Morales Regular Article 02 April 2020 Article: 73
Understanding the mechanism of [3 + 2] cycloaddition reaction of benzoisothiazole-2,2-dioxide-3-ylidene with nitrones Shahnaz NabizadehMahshid Hamzehloueian Regular Article 30 March 2020 Article: 72
Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule Matheus Morato F. de MoraesYuri Alexandre Aoto Regular Article 27 March 2020 Article: 71
