Learning Pathways
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level.
ELF: The Electron Localization Function
1997
Angewandte Chemie
PAPER
Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange.
2017
Journal of Chemical Physics
PAPER
DFT study of hyperconjugation effects on the charge distribution in pyrogallol
2003
PAPER
Theoretical treatments of hydrogen bonding
1997
BOOK
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
2021
Journal of Chemical Physics
PAPER
Describing a Strongly Correlated Model System with Density Functional Theory.
2017
Journal of Physical Chemistry Letters
PAPER
Concept of Orbital Entanglement and Correlation in Quantum Chemistry.
2020
Journal of Chemical Theory and Comput...
PAPER
