1. Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties

   • Jagannath Pal
   • Pulagam Sai Teja
   • Ranga Subramanian

   Regular Article 02 November 2020 Article: 173

   

2. Study on structural growth behavior and simulated photoelectron spectroscopy of Sc₂Si_n^(0,−1) (n ≤ 8) clusters using G4(MP2) theory

   • Jun Lu
   • Qinghua Lu
   • Xiaojun Li

   Regular Article 02 November 2020 Article: 172

   

3. Pauli energy and information-theoretic approach for evaluating dynamic and nondynamic electron correlation

   • Mojtaba Alipour
   • Mahboubeh Khorrami

   Regular Article 30 October 2020 Article: 171

   

4. Application of coverage-dependent micro-kinetic study to investigate direct H₂O₂ synthesis mechanism on Pd(111) surface

   • Keju Sun
   • Xin Song
   • Yuanhui Xu

   Regular Article 23 October 2020 Article: 170

   

5. Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study

   • Debasish Mandal

   Regular Article 23 October 2020 Article: 169

   

6. New benzene dimers: a benchmark theoretical investigation

   • J. McNeely
   • A. Yu. Rogachev

   Regular Article 23 October 2020 Article: 168

   

7. On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

   • Michal Malček
   • Lukáš Bučinský

   Regular Article 22 October 2020 Article: 167

   

8. CH₄–N₂, NH₃–N₂, H₂O–N₂ and HF–N₂ complexes: Ab initio studies and comparisons—transition to hydrogen bonding

   • Friedrich Grein

   Regular Article 20 October 2020 Article: 166

   

9. A theoretical investigation on conformers of imidazolinium salts

   • Abdelkader Ladjarafi
   • Hacène Meghezzi
   • Jean-François Halet

   Regular Article 19 October 2020 Article: 165

   

10. Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)_n molecular aggregates

    • Sara. F. de A. Morais
    • Kleber C. Mundim
    • Daví A. C. Ferreira

    Regular Article 19 October 2020 Article: 164

    

11. Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functions

    • Victorien Hermann Haiwang Djefoulna
    • Jean Jules Fifen
    • Nejm-Eddine Jaidane

    Regular Article 13 October 2020 Article: 163