Zobrazeno 1 - 10
of 84
pro vyhledávání: '"Tomás Rocha-Rinza"'
Autor:
Miguel Gallegos, Daniel Barrena-Espés, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás
Publikováno v:
Molecules, Vol 27, Iss 18, p 6039 (2022)
The somewhat elusive concept of aromaticity plays an undeniable role in the chemical narrative, often being considered the principal cause of the unusual properties and stability exhibited by certain π skeletons. More recently, the concept of aromat
Externí odkaz:
https://doaj.org/article/6f5222c0c10b4e3ab472aa766dead742
Autor:
José Manuel Guevara-Vela, Miguel Gallegos, Mónica A. Valentín-Rodríguez, Aurora Costales, Tomás Rocha-Rinza, Ángel Martín Pendás
Publikováno v:
Molecules, Vol 26, Iss 14, p 4196 (2021)
Resonance-assisted hydrogen bonds (RAHB) are intramolecular contacts that are characterised by being particularly energetic. This fact is often attributed to the delocalisation of π electrons in the system. In the present article, we assess this the
Externí odkaz:
https://doaj.org/article/fafbaef6e3554c97b28566b75293e235
Autor:
Guillermo Moreno-Alcántar, Cristian Díaz-Rosas, Alberto Fernández-Alarcón, Luis Turcio-García, Marcos Flores-Álamo, Tomás Rocha-Rinza, Hugo Torrens
Publikováno v:
Inorganics, Vol 9, Iss 2, p 14 (2021)
Gold phosphine derivatives such as thiolates have been recently proposed as catalysts or catalyst precursors. The relevance of the supramolecular environment on the fine-tuning of the catalytical activity on these compounds incentivizes the use of to
Externí odkaz:
https://doaj.org/article/b08035a5d46543c398d66d7ece22b938
Publikováno v:
Molecules, Vol 25, Iss 17, p 4028 (2020)
The aim of this review is threefold. On the one hand, we intend it to serve as a gentle introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it. Second, we expect it to act as an up-to-date reference of recent dev
Externí odkaz:
https://doaj.org/article/6c065446e83549bda1dc37e790cfdc6b
Autor:
Ángel Martín Pendás, Evelio Francisco, Dimas Suárez, Aurora Costales, Natalia Díaz, Julen Munárriz, Tomás Rocha-Rinza, José Manuel Guevara-Vela
Publikováno v:
Scopus
In this Perspective we review some recent advances in the concept of atoms-in-molecules from a real space perspective.
Autor:
Hugo Salazar-Lozas, José Manuel Guevara-Vela, Ángel Martín Pendás, Evelio Francisco, Tomás Rocha-Rinza
Publikováno v:
Physical Chemistry Chemical Physics. 24:19521-19530
We put forward a partition of the electronic energy E of semiempirical methods based on topological wavefunction analysis. This division of E leads to valuable physical insights of complex systems.
Publikováno v:
Advances in Quantum Chemical Topology Beyond QTAIM ISBN: 9780323908917
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::54e730ccf906cc7600f68e223c247b8a
https://doi.org/10.1016/b978-0-323-90891-7.00010-4
https://doi.org/10.1016/b978-0-323-90891-7.00010-4
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:
ChemPhysChem. 23
Publikováno v:
ChemPhysChem. 23
The technique of Fragment-Based Drug Design (FBDD) considers the interactions of different moieties of molecules with biological targets for the rational construction of potential drugs. One basic assumption of FBDD is that the different functional g