Results 131 to 140 of about 1,714,467 (147)

Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions

ChemPhysChem, 2021
Cesar Barrales-Martínez, Alejandro Toro-Labbe, Soledad Gutiérrez-Oliva   +2 more
exaly  

A fast approximate extension of the interacting quantum atoms energy decomposition to excited states

Journal of Computational Chemistry, 2022
Chérif F. Matta, Jesús Jara-Cortés, Jesús Hernández-Trujillo   +2 more
exaly  

Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

ChemPhysChem, 2019
Paul L A Popelier, Kiamars Eskandari
exaly  

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

Computational and Theoretical Chemistry, 2015
Evelio Francisco, Angel Martín Pendás, Tomás Rocha Rinza   +2 more
exaly  

When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms

Journal of Computational Chemistry, 2018
Milena Petković, Djura Nakarada, Mihajlo Etinski   +2 more
exaly  

Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method†

Journal of Computational Chemistry, 2018
Jesús Jara-Cortés, Jesús Hernández-Trujillo   +1 more
exaly  

Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy

Journal of Computational Chemistry, 2020
Evelio Francisco, Angel Martín Pendás, José Luis Casals-Sainz   +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  

An interacting quantum atom study of model SN2 reactions (X–···CH3X, X = F, Cl, Br, and I)

Journal of Computational Chemistry, 2018
Ibon Alkorta, Paul L A Popelier, Joseph C R Thacker   +2 more
exaly  

A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

Zeitschrift Fur Anorganische Und Allgemeine Chemie, 2020
Paul L A Popelier, Mark A Vincent, Arnaldo F Silva   +2 more
exaly