Zobrazeno 1 - 10
of 56
pro vyhledávání: '"Jesús Hernández-Trujillo"'
Autor:
Ricardo Almada-Monter, Omar A. Álvarez-Gonzaga, James S.M. Anderson, Paul W. Ayers, José E. Barquera-Lozada, Yoshio Barrera, Giovanna Bruno, Pablo Carpio-Martínez, Julia Contreras-García, Fernando Cortés-Guzmán, Aurora Costales, Emiliano Dorantes-Hernández, Mark E. Eberhart, Alberto Fernández-Alarcón, Evelio Francisco, Marco Antonio Garcia-Revilla, Carlo Gatti, Rosa M. Gómez-Espinosa, José M. Guevara-Vela, Jesús Hernández-Trujillo, Jesús Jara-Cortés, Samantha Jenkins, Laurent Joubert, Airi Kawasaki, Steven R. Kirk, Bruno Landeros-Rivera, Chérif F. Matta, Héctor D. Morales-Rodríguez, Amanda Morgenstern, Aldo de Jesús Mortera-Carbonell, Xing Nie, Eduardo Orozco-Valdespino, Ángel Martín Pendás, David I. Ramírez-Palma, Tomás Rocha-Rinza, Juan I. Rodríguez, Shant Shahbazian, David C. Thompson, Vincent Tognetti, Ismael Vargas-Rodríguez, Timothy R. Wilson, Tianlv Xu, Yong Yang
Publikováno v:
Advances in Quantum Chemical Topology Beyond QTAIM ISBN: 9780323908917
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a6a5fbceb6d5d85ceacaebaa187cc9c
https://doi.org/10.1016/b978-0-323-90891-7.09992-8
https://doi.org/10.1016/b978-0-323-90891-7.09992-8
Publikováno v:
Advances in Quantum Chemical Topology Beyond QTAIM ISBN: 9780323908917
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9dd482b110f7e1654a9765a2364adf46
https://doi.org/10.1016/b978-0-323-90891-7.00008-6
https://doi.org/10.1016/b978-0-323-90891-7.00008-6
A fast approximate extension of the interacting quantum atoms energy decomposition to excited states
Publikováno v:
Journal of computational chemistryREFERENCES. 43(16)
An approach is developed for the fast calculation of the interacting quantum atoms energy decomposition (IQA) from the information contained in the first order reduced density matrix only. The proposed methodology utilizes an approximate exchange-cor
Publikováno v:
ChemPlusChem. 87
This Review presents a discussion of the conformation of biphenyl derivatives in different chemical environments. The interplay between aromatic stabilization and steric repulsion, normally considered to explain the conformation of the molecule, is c
Autor:
Jesús Jara-Cortés, Evelio Francisco, Ángel Martín Pendás, Jose A. Perez-Pimienta, Edith Leal-Sánchez, Jesús Hernández-Trujillo
Publikováno v:
WOS:000727601100001
We present an implementation of the interacting quantum atom (IQA) energy decomposition scheme using the complete active space second-order perturbation theory (CASPT2). This combination yields a real-space interpretation tool with a proper account o
Publikováno v:
The journal of physical chemistry. A. 124(31)
The nature of the chemical bond is analyzed in terms of the atomic contributions to the Feynman forces using the Quantum Theory of Atoms in Molecules and the Interacting Quantum Atoms method. This approach provides a means for quantifying the relatio
Publikováno v:
Physical Chemistry Chemical Physics. 20:27558-27570
In this work we present a detailed analysis of selected reaction schemes in terms of the atomic components of the electronic energy defined by the quantum theory of atoms in molecules and the interacting quantum atoms method. The aim is to provide an
Publikováno v:
Journal of Computational Chemistry. 39:1103-1111
A number of aromatic, antiaromatic, and nonaromatic organic molecules was analyzed in terms of the contributions to the electronic energy defined in the quantum theory of atoms in molecules and the interacting quantum atoms method. Regularities were
Autor:
José Manuel Guevara-Vela, Evelio Francisco, Jesús Hernández-Trujillo, Jesús Jara-Cortés, Ángel Martín Pendás, José Luis Casals-Sainz
In this contribution, we continue with our enterprise regarding the systematization of chemical bonding in excited states. We show how real space electron localization and delocalization measures, coupled to the statistical analysis of electron numbe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e48d73b26847e827719fa7900c497168
https://doi.org/10.26434/chemrxiv.8048738.v1
https://doi.org/10.26434/chemrxiv.8048738.v1
Autor:
José Manuel Guevara-Vela, José Luis Casals-Sainz, Evelio Francisco, Jesús Hernández-Trujillo, Ángel Martín Pendás, Jesús Jara-Cortés
Publikováno v:
Scopus
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
Real-space tools were employed to show that the chemical bonding scenario used routinely to understand ground states lacks the necessary flexibility in excited states. It is shown that, even for two-center, two-electron bonds, the real-space bond ord
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c746faaf93a5e3c1f54414de57db9793
http://hdl.handle.net/10651/53675
http://hdl.handle.net/10651/53675