Zobrazeno 1 - 10
of 25
pro vyhledávání: '"M. P. de Lara–Castells"'
Publikováno v:
The Journal of chemical physics. 153(16)
The recent advent of cutting-edge experimental techniques allows for a precise synthesis of subnanometer metal clusters composed of just a few atoms, opening new possibilities for subnanometer science. In this work, via first-principles modeling, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::cca92f7e40dbd9577ce078b81e7883fe
https://pubmed.ncbi.nlm.nih.gov/33138404
https://pubmed.ncbi.nlm.nih.gov/33138404
Autor:
Patricia López-Caballero, Salvador Miret-Artés, M. P. de Lara-Castells, Alexander O. Mitrushchenkov
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
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Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 153 (16), pp.164702. ⟨10.1063/5.0029099⟩
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Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 153 (16), pp.164702. ⟨10.1063/5.0029099⟩
13 pags., 7 figs., 1 tab. -- This paper is dedicated to the memory of Professor Carmela Valdemoro (1932–2017) .-- This paper is part of the JCP Special Collection in Honor of Women in Chemical Physics and Physical Chemistry.
The recent advent
The recent advent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b876cff0cee6ea66031f61c6f329c42d
http://hdl.handle.net/10261/221655
http://hdl.handle.net/10261/221655
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
14 págs.; 4 figs.; 5 tabs.
Weakly bound noble gases (Ne, Ar, Kr, and Xe) are being utilized as probes to monitor the photocatalytic activity of the TiO2(110) surface. In this work, this adsorption problem is examined using different van der Waa
Weakly bound noble gases (Ne, Ar, Kr, and Xe) are being utilized as probes to monitor the photocatalytic activity of the TiO2(110) surface. In this work, this adsorption problem is examined using different van der Waa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2eb00306733056308033e3b6e54ce46e
http://hdl.handle.net/10261/143669
http://hdl.handle.net/10261/143669
Autor:
Franco A. Gianturco, Gerardo Delgado-Barrio, Pablo Villarreal, M. P. de Lara-Castells, Rita Prosmiti, Julius Jellinek, D. López-Durán
Publikováno v:
Physica Scripta. 76:C96-C103
A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc80001882caf64848f9e2a2818c5d79
https://doi.org/10.1088/0031-8949/76/3/n15
https://doi.org/10.1088/0031-8949/76/3/n15
Autor:
Manuel López-Puertas, Gerardo Delgado-Barrio, Marta I. Hernández, Pablo Villarreal, M. P. de Lara-Castells
Publikováno v:
Molecular Physics. 105:1171-1181
The quenching of CO2(010) by thermal collisions with ground-state atomic oxygen is a crucial process in determining the cooling rates of the thermospheres of Earth, Venus and Mars and then to predict changes due to the increase of this green-house ga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8bee3146e3e585100e00ac75484c7dff
https://doi.org/10.1080/00268970701244809
https://doi.org/10.1080/00268970701244809
Publikováno v:
The Journal of Chemical Physics. 118:5098-5105
We investigate the UV-induced desorption of O2 from a reduced TiO2 rutile surface. The desorption mechanism considered is a direct, optical excitation of the adsorbate-substrate complex. The low-lying excited electronic states of the adsorbate-surfac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba521f01c4d88cec93e874125f553ca3
https://doi.org/10.1063/1.1545093
https://doi.org/10.1063/1.1545093
Publikováno v:
The Journal of Chemical Physics. 115:4798-4810
We present a theoretical analysis of O2 adsorption on a reduced TiO2 (110) rutile surface, based on periodic ab initio Hartree–Fock calculations. Three different orientational approaches, three different spin symmetries, and two different adsorptio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb61d025ee04eb64a07096e65e8735aa
https://doi.org/10.1063/1.1394203
https://doi.org/10.1063/1.1394203
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
The geometry and the anharmonic force field of carbonyl selenide (OCSe) have been investigated using multi reference configuration interaction theory. The computed potential energy surface and geometry have been refined by a least squares adjustment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::032e487d0fa00eb512dc5968535b029a
https://doi.org/10.1039/a904547c
https://doi.org/10.1039/a904547c
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Accurate, highly correlated calculations have been carried out for the ground electronic state and for a few of the lower excited electronic states, two of which are discussed in this work, of the trimer ionic helium cluster. Both linear asymmetric a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e51e66f565724281483e57e5c354b527
https://doi.org/10.1063/1.474522
https://doi.org/10.1063/1.474522
Autor:
R. Pérez de Tudela, Rita Prosmiti, Gerardo Delgado-Barrio, Franco A. Gianturco, Julius Jellinek, D. López-Durán, Pablo Villarreal, M. P. de Lara-Castells, Octavio Roncero
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Diffusion and path integral Monte Carlo methods are currently, and successfully, used to describe structures and binding energies of helium clusters doped with some impurity. For diatomic dopants, by considering the He atoms as >electrons> and the do
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::814ebdd1697621391802b53db7f32e3f
http://hdl.handle.net/10261/71511
http://hdl.handle.net/10261/71511