Publications
Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc1 Complex, , Journal of the American Chemical Society, 143, 715-723, (2021)
Nuclear polarization effects in cryptochrome-based magnetoreception, , Journal of Physical Chemistry, 154, 035102, (2021)
Multiscale modeling with MBN Explorer and MBN Studio, , in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 295-323, Instituto de Fusión Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)
Irradiation driven molecular dynamics with reactive CHARMM force field, , in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 325-3244, Instituto de Fusión Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)
2020
Electronic Transitions in Different Redox States of Trinuclear 5,6,11,12,17,18-Hexaazatrinaphthylene-Bridged Titanium Complexes: Spectroelectrochemistry and Quantum Chemistry, , ChemPhysChem, 21, 2506-2514, (2020)
Multiscale simulation of the focused electron beam induced deposition process, , Scientific Reports, 10, 20827, (2020)
Modeling the effect of ion-induced shock waves and DNA breakage with the reactive CHARMM force field, , Journal of Computational Chemistry, 41, 2429-2439, (2020)
Correction to "Spontaneous Binding of Molecular Oxygen at the Qo-Site of the bc1 Complex Could Stimulate Superoxide Formation", , Journal of the American Chemical Society, 142, 11314-11314, (2020)
Quantum mechanical simulations of a carbon ion colliding with a biological target, , Journal of Physics B: Atomic, Molecular and Optical Physics, 53, 145202, (2020)