Results 281 to 290 of about 43,553 (307)

Applications of the Quantum Theory of Atoms in Molecules to Chemical and Biochemical Problems

2002
Doctor of Philosophy (PhD)
openaire   +2 more sources

Chapter 7 The quantum theory of atoms in molecules

2023
openaire   +1 more source

Quantum theory of atoms in molecules, electron localization function, and localized-orbital locator investigations on trans -(NHC)PtI 2 ( para -NC 5 H 4 X) complexes

Journal of Chemical Research, 2020
Reza Ghiasi
exaly  

Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems

International Journal of Quantum Chemistry, 2018
Shant Shahbazian
exaly  

Two-step emergence: the quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry

Foundations of Chemistry, 2020
Cherif F Matta, Olimpia Lombardi, Matta Cherif F   +2 more
exaly  

Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules

Journal of Chemical Physics, 2007
Nicolas Otero, Marcos Mandado, Ricardo A Mosquera   +2 more
exaly  

Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies

Journal of Chemical Physics, 2009
Juan I Rodríguez, Paul W Ayers, Andreas W Gotz   +2 more
exaly  

Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms

Theoretical Chemistry Accounts, 2010
Shant Shahbazian, Shahbazian Shant
exaly  

The Quantum Theory of Atoms in Molecules

2007
openaire   +1 more source

Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds

2023
José M. Guevara-Vela, Alberto Fernández-Alarcón, Tomás Rocha-Rinza   +2 more
openaire   +1 more source