International Journal of Quantum Chemistry
Captodative Versus Push‐Pull Aromatic Cyclopentadienyl Derivatives
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross‐Linked Polyethylene and the Antioxidation Mechanism
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
Insights Into Guanine Radical Cation Deprotonation Using the Quantum Mechanics and Quantum Mechanics/Molecular Mechanics (ABEEM) Methods
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
Theoretical Study on the Synthesis Efficiency and Yield of Imidazole Derivatives Based on the Glyoxal and Diamine
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
Computational Approach to the Study of Acidochromic Properties of Donor‐π‐Acceptor Systems Based on Dimethylamino‐Substituted Dyes With Intramolecular Charge Transfer
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
Investigation of Hydantoin‐Based Drugs Used in the Treatment of Epilepsy Using Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics, ADMET, In Vitro, and Spectroscopic Methods
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
Quantum Chemical Molecular Dynamics Simulations for Methane‐Water Cages
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.
International Journal of Quantum Chemistry
First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study
International Journal of Quantum Chemistry, Volume 124, Issue 19, October 2024.