Zobrazeno 1 - 10
of 21
pro vyhledávání: '"J. Iñaki Juaristi"'
Autor:
Ivan Žugec, Auguste Tetenoire, Alberto S. Muzas, Yaolong Zhang, Bin Jiang, Maite Alducin, J. Iñaki Juaristi
Publikováno v:
JACS Au, Vol 4, Iss 5, Pp 1997-2004 (2024)
Externí odkaz:
https://doaj.org/article/b30209a9c6fc4938aeff424f01e7b11d
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
The role played by electronic and phononic excitations in the femtosecond laser induced desorption and oxidation of CO coadsorbed with O on Ru(0001) is investigated using ab initio molecular dynamics with electronic friction. To this aim, simulations
Externí odkaz:
https://doaj.org/article/a3399469d2734a6794bc6a5609f14d4b
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated us- ing ab initio molecular dynamics with electronic friction that accounts for the non- equilibrated excited electrons and phonons. Different (O,CO) coverages are consid- ered
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81af7b4faeab609824546aefa2b03f2b
Autor:
A.S. Muzas, Alfredo Serrano Jiménez, Juraj Ovčar, Ivor Lončarić, Maite Alducin, J. Iñaki Juaristi
Publikováno v:
Chemical Physics
Digital.CSIC. Repositorio Institucional del CSIC
instname
Digital.CSIC. Repositorio Institucional del CSIC
instname
Neural network-based potential energy surfaces are currently gaining relevance in the context of gas-solid dynamics. In this work, we use this methodology to theoretically explore femtosecond laser pulse induced desorption of CO from the Pd(111) surf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9d56945384f9e926a9bd759fdaf8c72
http://fulir.irb.hr/7831/
http://fulir.irb.hr/7831/
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
We present ab initio molecular dynamics simulations based on the density functional theory to study the alignment-dependent scattering of O from highly oriented pyrolytic graphite (HOPG). Results are obtained for 200 meV O molecules with different al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::612e9ce735494975be10c4cd8c7872c1
https://doi.org/10.1021/acs.jpcc.9b09774
https://doi.org/10.1021/acs.jpcc.9b09774
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Ab initio dynamical simulations based on the density functional formalism have been performed for molecular hydrogen impinging on a Pd cluster anchored to a vacancy defect in graphene. Under the conditions assumed in the simulations, most H molecules
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::30b5ccd73d1b4cea601f8f1a7a2a0654
https://doi.org/10.1021/acs.jpcc.9b00787
https://doi.org/10.1021/acs.jpcc.9b00787
Autor:
Alejandro, Rivero Santamaría, Maximiliano, Ramos, Maite, Alducin, Heriberto Fabio, Busnengo, Ricardo, Díez Muiño, J Iñaki, Juaristi
Publikováno v:
The journal of physical chemistry. A. 125(12)
A high dimensional and accurate atomistic neural network potential energy surface (ANN-PES) that describes the interaction between one O
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7bbf32d6208cdbfe12ef8cea55afe95b
https://pubmed.ncbi.nlm.nih.gov/33734696
https://pubmed.ncbi.nlm.nih.gov/33734696
Autor:
Ricardo Díez Muiño, Alejandro Rivero Santamaría, Heriberto Fabio Busnengo, J. Iñaki Juaristi, Maite Alducin, M. Ramos
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
A high dimensional and accurate atomistic neural network potential energy surface (ANN-PES) that describes the interaction between one O2 molecule and a highly oriented pyrolytic graphite (HOPG) surface has been constructed using the open-source pack
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc10f142a159cd92fc43f878d9a5cac1
http://hdl.handle.net/10261/258616
http://hdl.handle.net/10261/258616
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of functionals. We
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d203dca45157e255b417d05bb47b4f4e
Publikováno v:
Physical Review B, 102(15), 155130-155130
Digital.CSIC. Repositorio Institucional del CSIC
instname
Physical Review B
Digital.CSIC. Repositorio Institucional del CSIC
instname
Physical Review B
The breakdown of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used work horse is electronic friction theory, commonly relying on friction coefficients obtained f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6671fa8a53632d4fe679d45d6a2339b3
https://hdl.handle.net/1887/138181
https://hdl.handle.net/1887/138181