Antonio M. Márquez

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO₂and Ce₂O₃

Jesús Graciani, Antonio M. Márquez, José J. Plata et al. · Journal of Chemical Theory and Computation · 2010 · 138 citations

Crystal Structure, Engineering, Hybrid Dft Functionals +20

Electronic structure and optical spectra of catechol on TiO₂nanoparticles from real time TD-DFT simulations

Rocío Sánchez‐de‐Armas, Miguel A. San‐Miguel, Jaime Oviedo et al. · Physical Chemistry Chemical Physics · 2010 · 109 citations

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Jean‐Philip Piquemal, Antonio M. Márquez, Olivier Parisel et al. · Journal of Computational Chemistry · 2005 · 107 citations

Engineering, Proton-coupled Electron Transfer, Dft Computations +16

On modelling the interaction of CO on the MgO(100) surface

José A. Mejías, Antonio M. Márquez, Javier Fdez. Sanz et al. · Surface Science · 1995 · 99 citations · Full text

Engineering, Perfect Mgo, Model Potentials +23

Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study

José J. Plata, Antonio M. Márquez, Javier Fdez. Sanz · The Journal of Physical Chemistry C · 2013 · 95 citations

Engineering, Computational Chemistry, Electron Mobility +18