Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Ll. Uranga-Piña"'
Autor:
Sergei Tretiak, D. Ondarse-Alvarez, A. Martínez-Mesa, Sebastian Fernandez-Alberti, N. Oldani, Ll. Uranga-Piña, Beatriz Rodriguez-Hernandez
Publikováno v:
The Journal of Physical Chemistry C. 122:16639-16648
Cyclic and bent conjugated molecular systems have tunable optical, structural, and dynamical features that differentiate them from their linear counterparts. Examples of such systems are [n]cycloparaphenylenes (CPPs), which consist of nanorings compo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e18b274f05989c28a64e358ffdb2298c
https://doi.org/10.1021/acs.jpcc.8b05582
https://doi.org/10.1021/acs.jpcc.8b05582
Publikováno v:
The Journal of Physical Chemistry C. 120:25851-25860
We investigate the influence of doping TiO2 surfaces with transition metals (TMs) on the performance of TiO2-based electrodes for the water-splitting electrochemical reaction. Two cluster models of the TM-doped active sites which resemble both the Ti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b78d665cab189643bb26f209db4f643f
https://doi.org/10.1021/acs.jpcc.6b08473
https://doi.org/10.1021/acs.jpcc.6b08473
Autor:
Diana Tranca, Rutger A. van Santen, Gotthard Seifert, Ll. Uranga-Piña, Bartłomiej M. Szyja, F. Rodríguez-Hernández, A. Martínez-Mesa
Publikováno v:
The Journal of Physical Chemistry C. 120:437-449
The water-splitting process on electrochemical cells is studied with focus on the energetics of the oxygen evolution reaction at the TiO2-based anodes. New reaction mechanisms are proposed that lead to the decomposition of water molecules on TiO2 clu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::acfbe2c8ecd3abec9e96e3467cd58d90
https://doi.org/10.1021/acs.jpcc.5b10894
https://doi.org/10.1021/acs.jpcc.5b10894
Autor:
Franco A. Gianturco, Emanuele Coccia, F. Marinetti, D. López-Durán, Enrico Bodo, Ll. Uranga-Piña
Publikováno v:
The Journal of Physical Chemistry A. 111:12289-12294
Ab initio computed interaction forces are employed in order to describe the microsolvation of the A$_2^+(^2\Sigma)$ (A=Li,Na,K) molecular ion in $^4$He clusters of small variable size. The minimum energy structures are obtained by performing energy m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e86e48e7088e918be337efb644acb8c
https://doi.org/10.1021/jp0748361
https://doi.org/10.1021/jp0748361
Publikováno v:
Chemical Physics Letters. 429:450-456
We examine two standard methods to incorporate quantum effects in classical molecular dynamics simulations of quantum solids. It is shown that thermal harmonic quantum correction fails to generate a reliable structure of solid neon, while augmenting
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27d5817a8c1c7ca65ce25f722021596d
https://doi.org/10.1016/j.cplett.2006.06.013
https://doi.org/10.1016/j.cplett.2006.06.013
Publikováno v:
Chemical Physics Letters. 426:318-323
We examine the performance of recent potential energy surfaces for the C 2 Σ + state of LiAr, obtained through pseudopotential and configuration interaction calculations, to describe the relaxation dynamics of argon matrices doped with lithium after
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e7e7a80b8b7ffdfdc4c4ab53895a8fa
https://doi.org/10.1016/j.cplett.2006.06.012
https://doi.org/10.1016/j.cplett.2006.06.012
Quantum dynamics of solid Ne upon photo-excitation of a NO impurity: A Gaussian wave packet approach
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (5), pp.054112. 〈10.1063/1.4739754〉
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (5), pp.054112. ⟨10.1063/1.4739754⟩
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (5), pp.054112. 〈10.1063/1.4739754〉
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (5), pp.054112. ⟨10.1063/1.4739754⟩
International audience; A high-dimensional quantum wave packet approach based on Gaussian wave packets in Cartesian coordinates is presented. In this method, the high-dimensional wave packet is expressed as a product of time-dependent complex Gaussia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cfff59106ddadc6e79f048e55c340b9c
https://hal.archives-ouvertes.fr/hal-00933153
https://hal.archives-ouvertes.fr/hal-00933153
Publikováno v:
Physical chemistry chemical physics : PCCP. 11(26)
The energetics of the optical excitation of the lowest Rydberg state of a nitric oxide molecule embedded in a neon matrix and the subsequent rearrangement of the solid host are investigated by classical molecular dynamics simulations. Quantum delocal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f88c08e909235000dc1dc6b4bc47f03
https://pubmed.ncbi.nlm.nih.gov/19551203
https://pubmed.ncbi.nlm.nih.gov/19551203
Publikováno v:
Journal of Physical Chemistry A; Dec2007, Vol. 111 Issue 49, p12289-12294, 6p
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