1. Theoretical study of intermolecular interaction energy for \(\textrm{F}_{2}\cdots \textrm{F}_{2}\) complex

   • Alessandra F. Albernaz
   • Patricia R. P. Barreto
   • Eberth Correa

   Research 29 August 2023 Article: 89

   

2. Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G

   • Norma Flores-Holguín
   • Juan Frau
   • Daniel Glossman-Mitnik

   Research 21 August 2023 Article: 88

   

3. Electron density analysis on the alpha acidity of nitriles

   • José Luis López
   • Filipe Teixeira
   • Ricardo A. Mosquera

   Research Open access 18 August 2023 Article: 87

   

4. Development and assessment of a ChemInformatics model for accurate pK_a prediction in aqueous medium

   • Alec J. Sanchez
   • Krishnan Raghavachari

   Research 18 August 2023 Article: 86

   

5. On the short and long phosphorescence lifetimes of aromatic carbonyls

   • Saikat Mukherjee
   • Moumita Kar
   • Mario Barbatti

   Research 18 August 2023 Article: 85

   

6. Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene

   • Haowen Xing
   • Bo Xue
   • Kehe Su

   Research 18 August 2023 Article: 84

   

7. Finite difference representation of information-theoretic approach in density functional theory

   • Chunna Guo
   • Meng Li
   • Shubin Liu

   Regular Article 18 August 2023 Article: 83

   

8. Structure and electronic properties of Au_n cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies

   • Fajar Inggit Pambudi
   • Muhammad Rifqi Najib

   Research 15 August 2023 Article: 82