1. A theoretical study of β-hydroxybutenyl with O₂ on the HOC₄H₆OO· potential energy surface

   • Yi-Wei Li
   • Mo Yang
   • Xiang-Yuan Li

   Regular Article 28 September 2021 Article: 144

   

2. Description of covalent bond in terms of generalized charges. The bond length

   • Anatoly M. Dolgonosov

   Regular Article 24 September 2021 Article: 143

   

3. Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach

   • Nasrin Farbodnia
   • Mohammad Vakili
   • A. Reaza Nekoei

   Regular Article 23 September 2021 Article: 142

   

4. QM and QM/MM study on inhibition mechanism of polyphenolic compounds as non-classical inhibitors of α-human carbonic anhydrase (II)

   • Mina Ghiasi
   • Nasrin Emami Goli
   • Claudiu T. Supuran

   Regular Article 22 September 2021 Article: 141

   

5. Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle

   • Ramón Alain Miranda-Quintana
   • Paul W. Ayers
   • Farnaz Heidar-Zadeh

   Regular Article 20 September 2021 Article: 140

   

6. Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory

   • Gurjot Singh
   • Stefani Gamboa
   • Michael Roemelt

   Regular Article Open access 20 September 2021 Article: 139

   

7. Modeling environmental effects in two-photon circular dichroism calculations

   • Salvatore Prioli
   • Jacob Kongsted

   Regular Article 14 September 2021 Article: 138

   

8. Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts₂ → OgTs₆: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs₆

   • Gulzari L. Malli
   • Gino A. DiLabio
   • Martin Siegert

   Regular Article 13 September 2021 Article: 137

9. Effect of Cr³⁺ doped on electronic and magnetic properties of SrFe₁₂O₁₉ by first-principles study

   • H’Linh Hmŏk
   • I. Betancourt
   • O. Raymond Herrera

   Regular Article 06 September 2021 Article: 136

   

10. Ab initio study of the structural and electronic properties of Al/Mg-doped NaMO₂ (M = V, Cr and Ni) for sodium-ion batteries application

    • Guobao Li
    • Wuming Zhu

    Regular Article 05 September 2021 Article: 135

    

11. Kinetic insights into ethynyl radical with isobutane and neopentane

    • Manas Ranjan Dash
    • Balaganesh Muthiah
    • King-Chuen Lin

    Regular Article 04 September 2021 Article: 134

    

12. Preface to the special collection in honor of Fernand Spiegelman

    • Florent Calvo
    • Dennis R. Salahub

    Regular Article 03 September 2021 Article: 133