Publicaciones en colaboración con investigadoras/es de University of Science and Technology of China (22)

2024

  1. Multicoverage Study of Femtosecond Laser-Induced Desorption of CO from Pd(111)

    Journal of Physical Chemistry Letters, Vol. 15, Núm. 9, pp. 2587-2594

  2. Understanding the Photoinduced Desorption and Oxidation of CO on Ru(0001) Using a Neural Network Potential Energy Surface

    JACS Au, Vol. 4, Núm. 5, pp. 1997-2004

2022

  1. Finding Key Factors for Efficient Water and Methanol Activation at Metals, Oxides, MXenes, and Metal/Oxide Interfaces

    ACS Catalysis, Vol. 12, Núm. 2, pp. 1237-1246

2021

  1. Higher-Order Band Topology in Twisted Moiré Superlattice

    Physical Review Letters, Vol. 126, Núm. 6

  2. Photoinduced Desorption Dynamics of CO from Pd(111): A Neural Network Approach

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 8, pp. 4648-4659

2020

  1. Revealing in Situ Li Metal Anode Surface Evolution upon Exposure to CO2Using Ambient Pressure X-Ray Photoelectron Spectroscopy

    ACS Applied Materials and Interfaces, Vol. 12, Núm. 23, pp. 26607-26613

  2. Synergy between a Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation

    ACS Applied Materials and Interfaces, Vol. 12, Núm. 22, pp. 25374-25382

  3. 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

2019

  1. Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study

    Journal of Physical Chemistry C, Vol. 123, Núm. 4, pp. 2287-2299

2017

  1. Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts

    Journal of Physical Chemistry Letters, Vol. 8, Núm. 10, pp. 2243-2246

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

  3. Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes

    Journal of Physical Chemistry Letters, Vol. 7, Núm. 24, pp. 5302-5306

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. Level alignment of a prototypical photocatalytic system: Methanol on TiO2(110)

    Journal of the American Chemical Society, Vol. 135, Núm. 31, pp. 11429-11432

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

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