1. New benzene dimers: an MRMP2 study

   • J. McNeely
   • A. Yu. Rogachev

   Regular Article 21 April 2020 Article: 87

   

2. Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2018)” conference

   • Manuel F. Ruiz-López
   • Manuel Alcamí

   Preface 20 April 2020 Article: 86

   

3. High-temperature rate constants for CH₃OCOH + OH reactions: the effects of multiple structures and paths

   • Igor Araujo Lins
   • Maiara Oliveira Passos
   • Tiago Vinicius Alves

   Regular Article 20 April 2020 Article: 85

   

4. On fractional charge in molecules and materials

   • Haibin Su

   Regular Article 17 April 2020 Article: 84

   

5. Theoretical study of the adsorption of diphenylalanine on pristine graphene

   • D. A. Silva-Alves
   • M. V. S. Camara
   • T. Andrade-Filho

   Regular Article 10 April 2020 Article: 83

   

6. Gas-phase reaction mechanism of p-type doping in group III nitrides growth: auxiliary decomposition effect of H radicals on Cp₂Mg

   • Liu Tang
   • Hong Zhang
   • Yinmei Yuan

   Regular Article 09 April 2020 Article: 82

   

7. Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au)

   • Qing Lu
   • Kirk A. Peterson

   Regular Article 09 April 2020 Article: 81

8. Quantum mechanics meets scaling theory near the critical point

   • Carlos Bistafa
   • Tárcius N. Ramos
   • Sylvio Canuto

   Regular Article 09 April 2020 Article: 80

   

9. Intercalation of small molecules in alkali metal fullerides superconductors

   • Renato C. da Silva
   • Cristiano C. Bastos
   • Antonio C. Pavão

   Regular Article 08 April 2020 Article: 79

   

10. Theoretical investigation on the substituent effects of the C–H/π interaction

    • Yan Tian
    • Li Wang
    • Xiongzi Dong

    Regular Article 06 April 2020 Article: 78

    

11. Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations

    • Vitor H. Menezes da Silva
    • Caio C. Oliveira
    • Ataualpa A. C. Braga

    Regular Article 04 April 2020 Article: 77

    

12. A new method for optimizing a set of nonlinear parameters: application in total Hartree–Fock atomic energy calculations

    • Francisco E. Jorge
    • Antônio Canal Neto

    Regular Article 03 April 2020 Article: 76

    

13. Theoretical O–CH₃ bond dissociation enthalpies of selected aromatic and non-aromatic molecules

    • Tianshu Du
    • Frank H. Quina
    • Adelia J. A. Aquino

    Regular Article 02 April 2020 Article: 75

    

14. DFT/TDDFT investigation on the structural and optical properties of Au₁₃L clusters

    • Edna S. Machado
    • Nailton M. Rodrigues
    • Viviane C. Felicíssimo

    Regular Article 02 April 2020 Article: 74

    

15. Electron nuclear dynamics with plane wave basis sets: complete theory and formalism

    • Erico S. Teixeira
    • Jorge A. Morales

    Regular Article 02 April 2020 Article: 73

16. Understanding the mechanism of [3 + 2] cycloaddition reaction of benzoisothiazole-2,2-dioxide-3-ylidene with nitrones

    • Shahnaz Nabizadeh
    • Mahshid Hamzehloueian

    Regular Article 30 March 2020 Article: 72

    

17. Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule

    • Matheus Morato F. de Moraes
    • Yuri Alexandre Aoto

    Regular Article 27 March 2020 Article: 71