Pablo del Mazo‐Sevillano

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20212026

most citedVariational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional

15 citations · 22 across the 5 of their papers we have counts for

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physics.chem-ph2026★ 1 cited

Multistate Coupled Diabatic Neural Network potential for the quantum non-adiabatic Photofragmentation of CH $_{2}^{+}$

Pablo del Mazo-Sevillano, Susana Gomez-Carrasco, Alfredo Aguado +1

Tracking the complex non-adiabatic transitions in far-ultraviolet photodissociation demands highly accurate diabatic potential energy matrices (PEMs) across numerous excited states…

physics.chem-ph2023★ 15 cited

Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional

P. del Mazo-Sevillano, J. Hermann

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy o…

physics.chem-ph2023★ 4 cited

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H $_{2}$ + H $_{2}^{+}$ $\to$ H $_{3}^{+}$ + H reaction: application to plasma modeling

P. del Mazo-Sevillano, D. Félix-González, A. Aguado +3

The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H $_{2}^{+}$ reactant…

physics.chem-ph2021★ 2 cited

Neural Network Potential Energy Surface for the low temperature Ring Polymer Molecular Dynamics of the H2CO + OH reaction

Pablo del Mazo-Sevillano, Alfredo Aguado, Octavio Roncero

A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a so…

Multistate Coupled Diabatic Neural Network potential for the quantum non-adiabatic Photofragmentation of CH2+​

Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2​ + H2+​ → H3+​ + H reaction: application to plasma modeling

Neural Network Potential Energy Surface for the low temperature Ring Polymer Molecular Dynamics of the H2CO + OH reaction

Multistate Coupled Diabatic Neural Network potential for the quantum non-adiabatic Photofragmentation of CH $_{2}^{+}$

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H $_{2}$ + H $_{2}^{+}$ $\to$ H $_{3}^{+}$ + H reaction: application to plasma modeling