1. Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method

   • Abraham Ponra
   • Anne Justine Etindele
   • Mark E. Casida

   Regular Article 01 November 2021 Article: 154

   

2. Optical activities of helical polymers: a crystal orbital theory based on Wannier functions

   • M. Hatanaka

   Regular Article 16 October 2021 Article: 153

   

3. Diagonalization-free self-consistent field approach with localized molecular orbitals

   • J. Villalobos-Castro
   • A. M. Köster

   Regular Article 16 October 2021 Article: 152

   

4. Energy landscapes of perfect and defective solids: from structure prediction to ion conduction

   • Neil L. Allan
   • Sergio Conejeros
   • Chris E. Mohn

   Regular Article Open access 16 October 2021 Article: 151

   

5. Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine catalyst derived from (–)-β-pinene: an HMDFT and combined topological ELF, NCI and QTAIM study

   • Hichem Sadrik Kettouche
   • Abdelhafid Djerourou

   Regular Article 14 October 2021 Article: 150

   

6. Mechanism of thermolysis of hydroxylamino-dinitroethylenes

   • B. E. Krisyuk
   • T. M. Sypko

   Regular Article 13 October 2021 Article: 149

   

7. Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study

   • Erguang Huo
   • Liyong Xin
   • Shukun Wang

   Regular Article 11 October 2021 Article: 148

   

8. High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals

   • Jinfeng Pu
   • Xiaoxia Yao
   • Xiangyuan Li

   Regular Article 10 October 2021 Article: 147

   

9. Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes

   • Rodrigo Araújo Mendes
   • Roberto Luiz Andrade Haiduke

   Regular Article 09 October 2021 Article: 146

   

10. Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides

    • Wisdom Kwaku Samba
    • Anthony Amoah
    • Evans Adei

    Regular Article 08 October 2021 Article: 145