Results 201 to 210 of about 39,054 (213)

Chapter 8 The quantum theory of atoms in molecules and quantum crystallography: a symbiosis

2023
openaire   +1 more source

SOME ASPECTS OF THE QUANTUM THEORY OF ATOMS, MOLECULES, AND THEIR INTERACTIONS

The Journal of Physical Chemistry, 1962
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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 Rodríguez, Andreas W Gotz, Paul Ayers   +2 more
exaly  

The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

Theoretical Chemistry Accounts, 2012
Shant Shahbazian, Mohammad Goli, Shahbazian Shant   +2 more
exaly  

Homologs of Thioacetone and Acetone in the Quantum Theory of Atoms in Molecules

Reviews and Advances in Chemistry
N. P. Rusakova, Yu. D. Orlov
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The two-component quantum theory of atoms in molecules (TC-QTAIM): the unified theory of localization/delocalization of electrons, nuclei, and exotic elementary particles

Theoretical Chemistry Accounts, 2013
Shant Shahbazian, Mohammad Goli, Shahbazian Shant   +2 more
exaly  

A quantum theory atoms in molecules investigation of Lewis base protonation

International Journal of Quantum Chemistry, 2016
Natieli Alves da Silva, Luiz Alberto Terrabuio, Roberto Luiz Andrade Haiduke   +2 more
openaire   +1 more source

A new chapter in the problem of the reduction of chemistry to physics: the Quantum Theory of Atoms in Molecules

Foundations of Chemistry, 2019
Olimpia Lombardi, Sebastian Fortin, Lombardi Olimpia   +2 more
exaly  

Tetrel Interactions from an Interacting Quantum Atoms Perspective

Molecules, 2019
Evelio FRANCISCO, Angel Martin Pendás, JOSÉ Luis Casals Sainz   +2 more
exaly  

The Quantum Theory of Atoms in Molecules and Electron Localization and Delocalization

Chérif F. Matta, Paul W. Ayers, Ronald Cook   +2 more
openaire   +1 more source