Publicaciones en colaboración con investigadoras/es de Technical University of Denmark (55)

2024

  1. Ab Initio Calculations of Quantum Light-Matter Interactions in General Electromagnetic Environments

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 2, pp. 926-936

  2. Quantum materials engineering by structured cavity vacuum fluctuations

    Materials for Quantum Technology

2023

  1. Link between interlayer hybridization and ultrafast charge transfer in WS2-graphene heterostructures

    2D Materials, Vol. 10, Núm. 3

  2. Time-based Chern number in periodically driven systems in the adiabatic limit

    Physical Review Research, Vol. 5, Núm. 1

2021

  1. Mirror Chern numbers in the hybrid Wannier representation

    Physical Review B, Vol. 103, Núm. 19

  2. Recent progress of the computational 2D materials database (C2DB)

    2D MATERIALS, Vol. 8, Núm. 4

2020

  1. Gapless hinge states from adiabatic pumping of axion coupling

    Physical Review B, Vol. 102, Núm. 3

  2. The CECAM electronic structure library and the modular software development paradigm

    The Journal of chemical physics, Vol. 153, Núm. 2, pp. 024117

2018

  1. Does the breaking of adsorption-energy scaling relations guarantee enhanced electrocatalysis?

    Current Opinion in Electrochemistry, Vol. 8, pp. 110-117

  2. Geometric and nongeometric contributions to the surface anomalous Hall conductivity

    Physical Review B, Vol. 98, Núm. 11

2017

  1. Metal-insulator transition in disordered systems from the one-body density matrix

    Physical Review B, Vol. 95, Núm. 4

  2. Surface theorem for the Chern-Simons axion coupling

    Physical Review B, Vol. 95, Núm. 7

2016

  1. Blu-ray based optomagnetic aptasensor for detection of small molecules

    Biosensors and Bioelectronics, Vol. 75, pp. 396-403

  2. Electronic Structure of Low-Dimensional Carbon π-Systems

    Journal of Physical Chemistry C, Vol. 120, Núm. 23, pp. 12362-12368

  3. How covalence breaks adsorption-energy scaling relations and solvation restores them

    Chemical Science, Vol. 8, Núm. 1, pp. 124-130

2015

  1. Design of two-photon molecular tandem architectures for solar cells by ab initio theory

    Chemical Science, Vol. 6, Núm. 5, pp. 3018-3025

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

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

  3. Valley Hall effect in disordered monolayer MoS2 from first principles

    Physical Review B - Condensed Matter and Materials Physics, Vol. 92, Núm. 12

2014

  1. Fast prediction of adsorption properties for platinum nanocatalysts with generalized coordination numbers

    Angewandte Chemie - International Edition, Vol. 53, Núm. 32, pp. 8316-8319

  2. Quantifying local and cooperative components in the ferroelectric distortion of BaTiO3: Learning from the off-center motion in the MnCl65- complex formed in KCl:Mn+

    Inorganic Chemistry, Vol. 53, Núm. 13, pp. 6534-6543