Zobrazeno 1 - 10
of 117
pro vyhledávání: '"José L. Gázquez"'
Autor:
Ramón Alain Miranda-Quintana, Alberto Vela, Frank De Proft, Marco Martínez González, José L. Gázquez
Publikováno v:
Physical Chemistry Chemical Physics. 25:13611-13622
The hard/soft acid/base (HSAB) principle is a cornerstone in our understanding of chemical reactivity preferences.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f310c47d3df6d7b9bb9955a1f16a92f1
https://doi.org/10.1039/d3cp00876b
https://doi.org/10.1039/d3cp00876b
Autor:
Maurizio A. Pantoja-Hernández, Marco Franco-Pérez, Ramón Alain Miranda-Quintana, José L. Gázquez
Publikováno v:
Molecular Physics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a504167a07f01e7a4aef088d54fff56f
https://doi.org/10.1080/00268976.2023.2199105
https://doi.org/10.1080/00268976.2023.2199105
Autor:
José L. Gázquez, Marco Franco‐Pérez
Publikováno v:
Conceptual Density Functional Theory. :137-160
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e01cc7f44e46206cbc0ee3db91e373a1
https://doi.org/10.1002/9783527829941.ch8
https://doi.org/10.1002/9783527829941.ch8
Publikováno v:
Conceptual Density Functional Theory. :209-228
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac8c5c290c13efea7e1f9e10c274887c
https://doi.org/10.1002/9783527829941.ch11
https://doi.org/10.1002/9783527829941.ch11
Publikováno v:
International Journal of Quantum Chemistry.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cc05b6433a5b4047b3c6c25b2f4feabb
https://doi.org/10.1002/qua.27076
https://doi.org/10.1002/qua.27076
Publikováno v:
Chemical Reactivity in Confined Systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d95a5a94d947213636b3b3f7ff2cee4d
https://doi.org/10.1002/9781119683353.ch11
https://doi.org/10.1002/9781119683353.ch11
Publikováno v:
The Journal of chemical physics. 157(11)
The deviations from linearity of the energy as a function of the number of electrons that arise with current approximations to the exchange–correlation (XC) energy functional have important consequences for the frontier eigenvalues of molecules and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6900319cc442821ee8729e321c26a17
https://pubmed.ncbi.nlm.nih.gov/36137794
https://pubmed.ncbi.nlm.nih.gov/36137794
Publikováno v:
The Journal of Physical Chemistry A. 124:5465-5473
A charge transfer model is developed within the framework of the grand canonical ensemble through the analysis of the behavior of the fractional charge as a function of the chemical potential of the bath when the temperature and the external chemical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52ee293539eaf4fe1914b1f3cf2fcf0e
https://doi.org/10.1021/acs.jpca.0c02496
https://doi.org/10.1021/acs.jpca.0c02496
Publikováno v:
The Journal of Physical Chemistry A. 124:1334-1342
Two methods to calculate negative electron affinities systematically from ground-state density functional methods are presented. One makes use of the lowest unoccupied molecular orbital energy shift provided by approximate inclusion of derivative dis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c81efc94175fa40eeedea55cfd79516
https://doi.org/10.1021/acs.jpca.9b10956
https://doi.org/10.1021/acs.jpca.9b10956
Publikováno v:
Theoretical Chemistry Accounts. 141
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da8799bfb4a383113e93e70ae62dfa42
https://doi.org/10.1007/s00214-021-02860-8
https://doi.org/10.1007/s00214-021-02860-8