Support effects on conical intersections of Jahn--Teller fluxional metal clusters on the sub-nanoscale.

Autor: Krupka, Katarzyna M., de Lara-Castells, María Pilar

Publikováno v: Physical Chemistry Chemical Physics (PCCP); 12/7/2024, Vol. 26 Issue 45, p28349-28360, 12p

Ag5-induced stabilization of multiple surface polarons on perfect and reduced TiO2 rutile (110)

Autor: Patricia López-Caballero, Salvador Miret-Artés, M. P. de Lara-Castells, Alexander O. Mitrushchenkov

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname
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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b876cff0cee6ea66031f61c6f329c42d
http://hdl.handle.net/10261/221655

Key role of spin–orbit effects in the relaxation of CO2(010) by thermal collisions with O(3Pj)

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

Adsorption of noble-Gas atoms on the TiO2(110) surface: an ab initio-assisted study with van der waals-corrected DFT

Autor: A. Salam, Ali Abbaspour Tamijani, M. P. de Lara-Castells

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2eb00306733056308033e3b6e54ce46e
http://hdl.handle.net/10261/143669

Theoretical study of the UV-induced desorption of molecular oxygen from the reduced TiO2 (110) surface

Autor: M. P. de Lara-Castells, Jeffrey L. Krause

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