Zobrazeno 1 - 10
of 147
pro vyhledávání: '"Julia Contreras-García"'
Autor:
Walter Orellana, Ricardo Pino-Rios, Osvaldo Yañez, Alejandro Vásquez-Espinal, Francesca Peccati, Julia Contreras-García, Carlos Cardenas, William Tiznado
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW [Li6Si5]∞1, combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from t
Externí odkaz:
https://doaj.org/article/0135f35894d945bca87da2d19f5ea79b
Publikováno v:
Molecules, Vol 26, Iss 10, p 2965 (2021)
A real space understanding of the Su–Schrieffer–Heeger model of polyacetylene is introduced thanks to delocalization indices defined within the quantum theory of atoms in molecules. This approach enables to go beyond the analysis of electron loca
Externí odkaz:
https://doaj.org/article/cd553ef214224b8b98a48b8c8889af67
Publikováno v:
Molecules, Vol 26, Iss 2, p 513 (2021)
The interacting quantum atoms approach (IQA) as applied to the electron-pair exhaustive partition of real space induced by the electron localization function (ELF) is used to examine candidate energetic descriptors to rationalize substituent effects
Externí odkaz:
https://doaj.org/article/f0318c01f65b4051b26efa6b5545097d
Publikováno v:
International Journal of Molecular Sciences, Vol 16, Iss 4, Pp 8151-8167 (2015)
Understanding the electronic nature of materials’ compressibility has alwaysbeen a major issue behind tabulation and rationalization of bulk moduli. This is especiallybecause this understanding is one of the main approaches to the design and propos
Externí odkaz:
https://doaj.org/article/9b7c315b4e6341dba460da24b1c5a9f8
Autor:
Fernando Izquierdo-Ruiz, Alberto Otero-de-la-Roza, Julia Contreras-García, Olga Prieto-Ballesteros, Jose Manuel Recio
Publikováno v:
Materials, Vol 9, Iss 9, p 777 (2016)
This paper analyzes the structural, energetic and mechanical properties of carbon dioxide hydrate clathrates calculated using finite cluster and periodic ab initio density-functional theory methodologies. Intermolecular interactions are described by
Externí odkaz:
https://doaj.org/article/fc4ebe795b2a493eb6fd2649698fc3a6
Autor:
Erna K. Wieduwilt, Roberto A. Boto, Giovanni Macetti, Rubén Laplaza, Julia Contreras-García, Alessandro Genoni
Publikováno v:
Journal of Chemical Theory and Computation. 19:1063-1079
Autor:
Bruno Landeros-Rivera, David Ramírez-Palma, Fernando Cortés-Guzmán, Paulina M. Dominiak, Julia Contreras-García
Publikováno v:
Physical Chemistry Chemical Physics. 25:12702-12711
The X–H bonds obtained from Hirshfeld atom refinements elongate with Hartree–Fock exchange in contrast to geometry optimizations. These results suggest new venues in benchmarking density functionals with respect to experimental crystallographic d
Publikováno v:
Physical Chemistry Chemical Physics. 25:4276-4283
The orbital forces reveal the origins (attractive/repulsive, Sigma/pi) of the conformational preference and their relative weights.
Autor:
Anthony Nina‐Diogo, Benoît Bertrand, Serge Thorimbert, Geoffrey Gontard, Sehr Nassem‐Kahn, Andrea Echeverri, Julia Contreras‐García, Clémence Allain, Gilles Lemercier, Eleonora Luppi, Candice Botuha
Publikováno v:
Advanced Optical Materials.
Publikováno v:
Conceptual Density Functional Theory. :349-374