International Journal of Quantum Chemistry
Phenol Photostatic Spectra and Quantum‐Classical Photodynamic Deprotonation
International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.
International Journal of Quantum Chemistry
Investigating the Optoelectronic Properties of 2‐D and 3‐D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach
International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.
International Journal of Quantum Chemistry
Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration
International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.
International Journal of Quantum Chemistry
Issue Information
International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.
International Journal of Quantum Chemistry
DFT Analysis of Transition Metal (TM) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy
International Journal of Quantum Chemistry, Volume 124, Issue 20, October 15, 2024.
International Journal of Quantum Chemistry
Theoretical Study on the Dissociation Mechanism of Thiophene in the UV Photoabsorption, Ionization, and Electron Attachment Processes
International Journal of Quantum Chemistry, Volume 124, Issue 20, October 15, 2024.
International Journal of Quantum Chemistry
α,β‐C—C—C Agostic Bonding Interactions in Ruthenacyclobutane and π‐Complex Assisted Olefin Metathesis Catalyzed by Ruthenium‐Alkylidene Complexes
International Journal of Quantum Chemistry, Volume 124, Issue 20, October 15, 2024.
International Journal of Quantum Chemistry
Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules
International Journal of Quantum Chemistry, Volume 124, Issue 20, October 15, 2024.
International Journal of Quantum Chemistry
Study of the Torquoselectivity of a Set of Unusual Ring‐Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis and Quantum Theory of Atoms in Molecules, and Analysis of the Electronic Reaction Mechanism Through Bond Reactivity Descriptors
International Journal of Quantum Chemistry, Volume 124, Issue 20, October 15, 2024.
International Journal of Quantum Chemistry
Issue Information
International Journal of Quantum Chemistry, Volume 124, Issue 20, October 15, 2024.