Articoli con mandati relativi all'accesso pubblico - Alberto VelaUlteriori informazioni
Non disponibili pubblicamente: 9
Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case
M Franco-Pérez, F Heidar-Zadeh, PW Ayers, JL Gázquez, A Vela
Physical Chemistry Chemical Physics 19 (18), 11588-11602, 2017
Mandati: Natural Sciences and Engineering Research Council of Canada
Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory
M Franco-Pérez, PW Ayers, JL Gázquez, A Vela
Physical Chemistry Chemical Physics 19 (21), 13687-13695, 2017
Mandati: Natural Sciences and Engineering Research Council of Canada
Generalized gradient approximation exchange energy functional with near-best semilocal performance
J Carmona-Espíndola, JL Gázquez, A Vela, SB Trickey
Journal of Chemical Theory and Computation 15 (1), 303-310, 2018
Mandati: US National Science Foundation
Thermodynamic justification for the parabolic model for reactivity indicators with respect to electron number and a rigorous definition for the electrophilicity: The essential …
M Franco-Perez, JL Gazquez, PW Ayers, A Vela
Journal of Chemical Theory and Computation 14 (2), 597-606, 2018
Mandati: Natural Sciences and Engineering Research Council of Canada
Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach
M Franco-Pérez, CA Polanco-Ramírez, JL Gázquez, PW Ayers, A Vela
Theoretical Chemistry Accounts 139, 1-12, 2020
Mandati: Natural Sciences and Engineering Research Council of Canada
Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential
J Carmona-Espíndola, JL Gázquez, A Vela, SB Trickey
Theoretical Chemistry Accounts 135, 1-10, 2016
Mandati: US National Science Foundation
Long-range exchange limit and dispersion in pure silica zeolites
A Albavera-Mata, CM Zicovich-Wilson, JL Gázquez, SB Trickey, A Vela
Theoretical Chemistry Accounts 137, 1-9, 2018
Mandati: US Department of Energy
Conceptual density functional theory in the grand canonical ensemble
JL Gázquez, M Franco‐Pérez, PW Ayers, A Vela
Chemical reactivity in confined systems: Theory, Modelling and Applications …, 2021
Mandati: Natural Sciences and Engineering Research Council of Canada
Theoretical design of electronically stabilized molecules containing planar tetracoordinate carbons
A Vela, MA Méndez-Rojas, G Merino
Theoretical and Computational Chemistry 19, 251-267, 2007
Mandati: German Research Foundation
Disponibili pubblicamente: 23
Recent advances in planar tetracoordinate carbon chemistry
G Merino, MA Méndez‐Rojas, A Vela, T Heine
Journal of computational chemistry 28 (1), 362-372, 2007
Mandati: German Research Foundation
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ...
Physical chemistry chemical physics 24 (47), 28700-28781, 2022
Mandati: US National Science Foundation, US Department of Energy, US National …
Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures
M Franco-Pérez, JL Gázquez, PW Ayers, A Vela
The Journal of chemical physics 143 (15), 2015
Mandati: Natural Sciences and Engineering Research Council of Canada
Local and linear chemical reactivity response functions at finite temperature in density functional theory
M Franco-Pérez, PW Ayers, JL Gázquez, A Vela
The Journal of chemical physics 143 (24), 2015
Mandati: Natural Sciences and Engineering Research Council of Canada
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
J Carmona-Espíndola, JL Gázquez, A Vela, SB Trickey
The Journal of Chemical Physics 142 (5), 2015
Mandati: US Department of Energy
Temperature‐dependent approach to chemical reactivity concepts in density functional theory
JL Gázquez, M Franco‐Pérez, PW Ayers, A Vela
International Journal of Quantum Chemistry 119 (2), e25797, 2019
Mandati: Natural Sciences and Engineering Research Council of Canada
Thermodynamic responses of electronic systems
M Franco-Pérez, PW Ayers, JL Gázquez, A Vela
The Journal of Chemical Physics 147 (9), 2017
Mandati: Natural Sciences and Engineering Research Council of Canada
Thermodynamic hardness and the maximum hardness principle
M Franco-Pérez, JL Gázquez, PW Ayers, A Vela
The Journal of chemical physics 147 (7), 2017
Mandati: Natural Sciences and Engineering Research Council of Canada
Tryptophan regulates Drosophila zinc stores
E Garay, N Schuth, A Barbanente, C Tejeda-Guzmán, D Vitone, B Osorio, ...
Proceedings of the National Academy of Sciences 119 (16), e2117807119, 2022
Mandati: German Research Foundation, European Commission, Federal Ministry of …
Chemical hardness: Temperature dependent definitions and reactivity principles
RA Miranda-Quintana, M Franco-Pérez, JL Gázquez, PW Ayers, A Vela
The Journal of Chemical Physics 149 (12), 2018
Mandati: Natural Sciences and Engineering Research Council of Canada
Spectroscopic and Theoretical Study of CuI Binding to His111 in the Human Prion Protein Fragment 106–115
T Arcos-López, M Qayyum, L Rivillas-Acevedo, MC Miotto, ...
Inorganic Chemistry 55 (6), 2909-2922, 2016
Mandati: US Department of Energy, US National Institutes of Health
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