Publicaciones en colaboración con investigadoras/es de University of Science and Technology of China (10)

2021

  1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Journal of Chemical Physics, Vol. 155, Núm. 8

2020

  1. Very large Dzyaloshinskii-Moriya interaction in two-dimensional Janus manganese dichalcogenides and its application to realize skyrmion states

    Physical Review B, Vol. 101, Núm. 18

2016

  1. 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

  2. Electron-hole pair effects in methane dissociative chemisorption on Ni(111)

    Journal of Chemical Physics, Vol. 145, Núm. 4

2015

  1. Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2

    ACS Catalysis, Vol. 5, Núm. 7, pp. 4242-4254

  2. Quasiparticle interfacial level alignment of highly hybridized frontier levels: H2O on TiO2(110)

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 1, pp. 239-251

  3. 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

  1. 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

  2. Quasiparticle level alignment for photocatalytic interfaces

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 5, pp. 2103-2113

2013

  1. Self-consistent GW: All-electron implementation with localized basis functions

    Physical Review B - Condensed Matter and Materials Physics, Vol. 88, Núm. 7