Journal Of Computational Chemistry

Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

Noncovalent Complexes of the Noble-Gas Atoms: Analyzing the Transition from Physical to Chemical Interactions

Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis

TopP-S: Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility

PPI-Detect: A Support Vector Machine Model for Sequence-Based Prediction of Protein-Protein Interactions

Automated reaction path searches for spin-forbidden reactions

Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory

Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning

MDockPeP: An ab-initio protein-peptide docking server