Theoretical study of intermolecular interaction energy for \(\textrm{F}_{2}\cdots \textrm{F}_{2}\) complex Alessandra F. AlbernazPatricia R. P. BarretoEberth Correa Research 29 August 2023 Article: 89
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G Norma Flores-HolguínJuan FrauDaniel Glossman-Mitnik Research 21 August 2023 Article: 88
Electron density analysis on the alpha acidity of nitriles José Luis LópezFilipe TeixeiraRicardo A. Mosquera Research Open access 18 August 2023 Article: 87
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium Alec J. SanchezKrishnan Raghavachari Research 18 August 2023 Article: 86
On the short and long phosphorescence lifetimes of aromatic carbonyls Saikat MukherjeeMoumita KarMario Barbatti Research 18 August 2023 Article: 85
Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene Haowen XingBo XueKehe Su Research 18 August 2023 Article: 84
Finite difference representation of information-theoretic approach in density functional theory Chunna GuoMeng LiShubin Liu Regular Article 18 August 2023 Article: 83
Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies Fajar Inggit PambudiMuhammad Rifqi Najib Research 15 August 2023 Article: 82
