ANGEL
RUBIO SECADES
INVESTIGADOR/A DISTINGUIDO/A
University of Science and Technology of China
Hefei, ChinaPublicaciones en colaboración con investigadoras/es de University of Science and Technology of China (6)
2016
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Density functional theory study of the α-γ Phase transition in cerium: Role of electron correlation and f -orbital localization
Physical Review B, Vol. 93, Núm. 7
2015
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Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2
ACS Catalysis, Vol. 5, Núm. 7, pp. 4242-4254
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Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation
Physical Review B - Condensed Matter and Materials Physics, Vol. 91, Núm. 16
2014
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First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory
Physical Review B - Condensed Matter and Materials Physics, Vol. 90, Núm. 8
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Quasiparticle level alignment for photocatalytic interfaces
Journal of Chemical Theory and Computation, Vol. 10, Núm. 5, pp. 2103-2113
2013
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Self-consistent GW: All-electron implementation with localized basis functions
Physical Review B - Condensed Matter and Materials Physics, Vol. 88, Núm. 7