Publicaciones en colaboración con investigadoras/es de Technical University of Denmark (85)

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

2023

  1. A practical perspective on the potential of rechargeable Mg batteries

    Energy and Environmental Science

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

    2D Materials, Vol. 10, Núm. 3

  3. 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

  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. Gapless hinge states from adiabatic pumping of axion coupling

    Physical Review B, Vol. 102, Núm. 3

  2. Siesta: Recent developments and applications

    The Journal of chemical physics, Vol. 152, Núm. 20, pp. 204108

  3. 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. Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics

    Journal of Physical Chemistry Letters, Vol. 7, Núm. 1, pp. 90-95

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

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

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

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

2015

  1. Design and performance characterization of electronic structure calculations on massively parallel supercomputers: A case study of GPAW on the Blue Gene/P architecture

    Concurrency Computation , Vol. 27, Núm. 1, pp. 69-93

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

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