Publicaciones en colaboración con investigadoras/es de Université de Genève (21)

2023

  1. Quadrupolar–dipolar excitonic transition in a tunnel-coupled van der Waals heterotrilayer

    Nature Materials, Vol. 22, Núm. 12, pp. 1478-1484

2021

  1. Common microscopic origin of the phase transitions in Ta2NiS5 and the excitonic insulator candidate Ta2NiSe5

    npj Computational Materials, Vol. 7, Núm. 1

  2. Moiré heterostructures as a condensed-matter quantum simulator

    Nature Physics, Vol. 17, Núm. 2, pp. 155-163

  3. 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. Nature of Symmetry Breaking at the Excitonic Insulator Transition: Ta2NiSe5

    Physical Review Letters, Vol. 124, Núm. 19

  2. Wannier90 as a community code: New features and applications

    Journal of Physics Condensed Matter, Vol. 32, Núm. 16

2019

  1. Mapping spin–charge conversion to the band structure in a topological oxide two-dimensional electron gas

    Nature Materials, Vol. 18, Núm. 11, pp. 1187-1193

2018

  1. Multiple-orbital effects in laser-induced electron diffraction of aligned molecules

    Physical Review A, Vol. 98, Núm. 4

2015

  1. Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems

    Nanoscale, Vol. 7, Núm. 11, pp. 4598-4810

2011

  1. Complete vs restricted active space perturbation theory calculation of the Cr2 potential energy surface

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 6, pp. 1640-1646

2010

  1. Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg

    Environmental Science and Technology, Vol. 44, Núm. 11, pp. 4191-4197

  2. Erratum: Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (J. Chem. Phys. (2008) 128 (194315)

    Journal of Chemical Physics

  3. Ionization energies for the actinide mono- and dioxides series, from Th to Cm: Theory versus experiment

    Journal of Physical Chemistry A, Vol. 114, Núm. 19, pp. 6007-6015

2009

  1. Binding motifs for lanthanide hydrides: A combined experimental and theoretical study of the MH x(H 2) y species (M = La-Gd; x = 1-4; y = 0-6)

    Journal of Physical Chemistry A, Vol. 113, Núm. 11, pp. 2446-2455

  2. Matrix infrared spectroscopic and computational investigation of late lanthanide metal hydride species MHx(H2)y (M = Tb-Lu, x = 1-4, y = 0-3)

    Journal of Physical Chemistry A, Vol. 113, Núm. 45, pp. 12566-12572

  3. The Chemiionization Reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands

    International Journal of Quantum Chemistry, Vol. 109, Núm. 10, pp. 2068-2079

2008

  1. Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

    Journal of Chemical Physics, Vol. 128, Núm. 19

2007

  1. Anomalous superhyperfine tensor observed in BaFCl doped with the 5 d1 ion La2+: Role of 5d-4f hybridization

    Physical Review B - Condensed Matter and Materials Physics, Vol. 75, Núm. 15

  2. Red-to-yellow pressure-induced phase transition in Pt(bpy)Cl2: Spectroscopic study supported by DFT calculations

    European Journal of Inorganic Chemistry, pp. 5735-5742

2006

  1. Optical and vibrational properties of MnF64- complexes in cubic fluoroperovskites: Insight through embedding calculations using Kohn-Sham equations with constrained electron density

    Journal of Physics Condensed Matter, Vol. 18, Núm. 5, pp. 1519-1534