Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Marco Martínez González"'
Autor:
Meylin Bocalandro, Juan J. González Armesto, Luis A. Montero-Cabrera, Marco Martínez González
Publikováno v:
The Journal of Physical Chemistry A. 127:645-660
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6ce99356758837ba4c21b14b9774444
https://doi.org/10.1021/acs.jpca.2c06472
https://doi.org/10.1021/acs.jpca.2c06472
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:
Meylin Bocalandro, Juan J. González Armesto, Luis A. Montero-Cabrera, Marco Martínez González
The 1,3 dipolar cycloaddition reactions of münchnones and alkenes provide an expedite synthetic way to substituted pyrroles, an exceedingly important structural motif in the pharmaceutical and material science fields of research. The factors governi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::877ce202869385055d76b9ea9beca7c8
https://doi.org/10.26434/chemrxiv-2022-cpjsj
https://doi.org/10.26434/chemrxiv-2022-cpjsj
Publikováno v:
The Journal of Physical Chemistry A. 123:1613-1621
An analytical potential energy function for the title ion based on the combined hyperbolic inverse power representation (CHIPR) method and its characteristics are discussed at length in the present work. The curves of two diatomic ions, O2+ and OH+,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::98d92b665c63e6664925e809c2ad6231
https://doi.org/10.1021/acs.jpca.8b12005
https://doi.org/10.1021/acs.jpca.8b12005
Autor:
F. George D. Xavier, António J. C. Varandas, José M. García de la Vega, Marco Martínez González, Luis A. Montero-Cabrera, Jing Li
Publikováno v:
The journal of physical chemistry. A. 124(1)
Following a previous work, we have assessed the feasibility of MP2/CBS(d, t) as an alternative to state-of-the-art density functionals. The effect of using augmented basis sets is here tested on the 76 barrier heights and 10 isomerization reactions p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4cdb734a15b6fcecc703e230426383b3
https://pubmed.ncbi.nlm.nih.gov/31815472
https://pubmed.ncbi.nlm.nih.gov/31815472
Publikováno v:
Chemical Physics Letters. 691:421-430
A potential energy surface is reported at the complete basis set limit for the ground electronic state of HO 2 + via a four dimensional interpolation in relaxed hyperspherical coordinates. The dissociated products OH + and O 2 + have also been studie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49184e0099e052e4c92556a5fc0c6347
https://doi.org/10.1016/j.cplett.2017.11.050
https://doi.org/10.1016/j.cplett.2017.11.050
Autor:
Luis A. Montero-Cabrera, António J. C. Varandas, Marco Martínez González, José M. García de la Vega
Publikováno v:
Chemistry - A European Journal. 23:9122-9129
To assess the title issue, 38 hydrogen transfer barrier heights and 38 non-hydrogen transfer barrier heights/isomerizations extracted from extensive databases have been considered, in addition to 4 2 p-isomerization reactions and 6 others for large o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::329e3e1c21fe72fe389ca324eb9b104c
https://doi.org/10.1002/chem.201700928
https://doi.org/10.1002/chem.201700928
Publikováno v:
Physical Chemistry Chemical Physics. 18:22235-22243
Using the maximum hardness principle, we show that the oxidation potential of a molecule increases as its electronegativity increases and also increases as its electronegativity in its oxidized state increases. This insight can be used to construct a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bea8c04f080a6b337e4507fa14cf9cfe
https://doi.org/10.1039/c6cp03213c
https://doi.org/10.1039/c6cp03213c
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, 2018, 122 (34), pp.8157-8165. ⟨10.1021/acs.jpcb.8b04736⟩
Journal of Physical Chemistry B, American Chemical Society, 2018, 122 (34), pp.8157-8165. ⟨10.1021/acs.jpcb.8b04736⟩
Journal of Physical Chemistry B, 2018, 122 (34), pp.8157-8165. ⟨10.1021/acs.jpcb.8b04736⟩
Journal of Physical Chemistry B, American Chemical Society, 2018, 122 (34), pp.8157-8165. ⟨10.1021/acs.jpcb.8b04736⟩
In this study, we give a new physical insight into how enzymatic environments influence a redox process. This is particularly important in a biochemical context, in which oxidoreductase enzymes and low-molecular-weight cofactors create a microenviron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edd1a107346d345f13ab6bfe6ccb2095
https://hal.science/hal-02393011
https://hal.science/hal-02393011
Publikováno v:
International Journal of Quantum Chemistry. 113:2478-2488
Applications of deflation techniques to the study of excited states of quantum systems are analyzed. It is demonstrated how these methods allow us to transform the excited state problem of one Hamiltonian, into the ground state problem of an auxiliar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6e315b88b5e77c08e36e02379d59436
https://doi.org/10.1002/qua.24486
https://doi.org/10.1002/qua.24486