Zobrazeno 1 - 10
of 47
pro vyhledávání: '"Jesús R. Flores"'
Publikováno v:
The Journal of Physical Chemistry A. 125:3135-3145
We present a study of the structural evolution of tantalum cluster anions Tan-, 6 ≤ n ≤ 13 using a combination of trapped ion electron diffraction (TIED) experiments with a variety of electronic structure methods. A genetic algorithm has been emp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ea08af950800a2d922ed135dc97b8cb
https://doi.org/10.1021/acs.jpca.1c01250
https://doi.org/10.1021/acs.jpca.1c01250
Publikováno v:
International Journal of Hydrogen Energy. 43:23285-23298
A dynamical model is proposed to describe the generation of H2 in the Aln + H2O reactions in order to deal with the complexity of the potential energy surface. For that purpose electronic structure Density Functional Theory and Transition State Theor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6eb69f048da2d83401a62243c41626f
https://doi.org/10.1016/j.ijhydene.2018.10.177
https://doi.org/10.1016/j.ijhydene.2018.10.177
Publikováno v:
The Journal of Physical Chemistry C. 119:21928-21942
The dynamics of the Al17–·(H2O)2 system has been studied by means of potential energy surface computations combined with quasiclassical molecular dynamics simulations and transition state theory computations. The complete process of H2 generation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d091f47899bc39affccf03dddf8dc14f
https://doi.org/10.1021/acs.jpcc.5b04430
https://doi.org/10.1021/acs.jpcc.5b04430
Publikováno v:
The Journal of Physical Chemistry A. 118:78-82
Quantum mechanical tunneling of atoms plays a significant role in many chemical reactions. The crossover temperature between classical and quantum movement is a convenient preliminary indication of the importance of tunneling for a particular reactio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5fd6398bc3bb41ed31f51fcf10b1ac4b
https://doi.org/10.1021/jp411189m
https://doi.org/10.1021/jp411189m
Publikováno v:
Journal of Computational Chemistry. 34:2020-2031
We have performed high-level electronic structure computations on the most important species of the CHnP systems n = 1–3 to characterize them and provide reliable information about the equilibrium and vibrationally averaged molecular structures, ro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43b156b757bb250ba6d53a1970c09789
https://doi.org/10.1002/jcc.23357
https://doi.org/10.1002/jcc.23357
Publikováno v:
The Journal of chemical physics. 145(10)
Accurate Møller-Plesset (MP2) correlation energies calculated by means of the variational-perturbation and the finite-element methods are presented for several members of the Cu(+) isoelectronic series (N = 28), which represent closed-shell systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21a77e182211ceb0bb7c1ebe987ad985
https://pubmed.ncbi.nlm.nih.gov/27634261
https://pubmed.ncbi.nlm.nih.gov/27634261
Autor:
Jesús R. Flores, Sonia Álvarez-Barcia
Publikováno v:
Physical chemistry chemical physics : PCCP. 18(8)
AlOH has been detected in the circumstellar envelope of an oxygen-rich supergiant star (VY CMa) and is an abundant Al-containing system. Water molecules have also been detected, even in a vibrationally excited state. The coalescence of AlOH units and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::843e1514e556ae51788869182723d733
https://pubmed.ncbi.nlm.nih.gov/26846699
https://pubmed.ncbi.nlm.nih.gov/26846699
Publikováno v:
The Journal of Physical Chemistry A. 117:67-74
We performed surface hopping simulations of Al + H2O collisions by a direct semiempirical method, reproducing the conditions of previous beam-gas experiments.(1, 2) We observed the formation of the HAlOH species, that dissociates to AlOH + H after a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c71a896cd93ecd85aa407990a7af56b6
https://doi.org/10.1021/jp310034c
https://doi.org/10.1021/jp310034c
Autor:
Jesús R. Flores, Sonia Álvarez-Barcia
Publikováno v:
The Journal of Physical Chemistry C. 115:24849-24857
The dynamics of the first step of the reaction of small Alm clusters m = {3,13} with up to four water molecules has been studied. The first stage in the reaction, which may ultimately result in the production of H2, is the generation of a HAlmOH·(H2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e281a5720783e6442d3d84b8741b119
https://doi.org/10.1021/jp208258j
https://doi.org/10.1021/jp208258j
Autor:
Jesús R. Flores, Sonia Álvarez-Barcia
Publikováno v:
Chemical Physics. 382:92-97
The dynamics of the Al + H 2 O reaction in the gas phase has been studied by means of TST and RRKM theories, including the treatment of tunneling. The main reaction path involves isomerization into a HAlOH species, which dissociates into AlOH + H. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3519ea1149931575b88ed52b0b15377
https://doi.org/10.1016/j.chemphys.2011.03.004
https://doi.org/10.1016/j.chemphys.2011.03.004