Results 131 to 140 of about 2,403 (150)

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, Andreas W Götz, Paul W. Ayers   +2 more
exaly  

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

International Journal of Quantum Chemistry, 2018
Shant Shahbazian
exaly  

Lattice Gauge Theories and String Dynamics in Rydberg Atom Quantum Simulators

Physical Review X, 2020
Marcello Dalmonte, Federica Maria Surace, Paolo P Mazza   +2 more
exaly  

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

Journal of Chemical Physics, 2007
Ricardo A Mosquera, Marcos Mandado, Nicolás Otero   +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
exaly  

Quantum theory of atoms in molecules, electron localization function, and localized-orbital locator investigations on trans-(NHC)PtI2(para-NC5H4X) complexes

Journal of Chemical Research, 2020
Reza Ghiasi, Sarvin Hossien Saraf
exaly  

Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H2O + He system

Journal of Chemical Physics, 2014
Alexander Semenov, Marie-Lise Dubernet, Dmitri Babikov   +2 more
exaly  

Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach

Journal of Chemical Physics, 2010
Vincent Tognetti, Carlo Adamo
exaly  

The kernel energy method applied to quantum theory of atoms in molecules – energies of interacting quantum atoms

Chemical Physics Letters, 2019
Lou Massa, Chérif F. Matta
exaly  

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

Foundations of Chemistry, 2020
Chérif F. Matta, Olimpia Lombardi
exaly