Results 131 to 140 of about 2,411 (145)

Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2022
Steven Robert Kirk, Samantha Jenkins
exaly  

The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems

2023
Shant Shahbazian
exaly  

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

Relativistic (SR-ZORA) quantum theory of atoms in molecules properties

Journal of Computational Chemistry, 2017
James S M Anderson, Juan I Rodríguez, Andreas W Götz   +2 more
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  

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, Jesus Alberto Jaimes Arriaga   +2 more
exaly  

Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index

Journal of Physical Chemistry A, 2014
Slawomir Berski, Patricio Gonzalez-Navarrete, Julia Contreras-García   +2 more
exaly  

Author response for "High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties"

null Santiago Vargas, null Winston Gee, null Anastassia Alexandrova   +2 more
openaire   +1 more source

Atoms in molecules as non-overlapping, bounded, space-filling open quantum systems

Foundations of Chemistry, 2012
Chérif F. Matta, Richard F. W. Bader
exaly