2025
Atomic scale structure and dynamical properties of (TeO2)1-x-(Na2O)x glasses through first-principles modeling and XRD measurements.
Phys. Chem. Chem. Phys.
DOI2025
Enhanced structural description of sodium vanadium phosphate glasses: A combined experimental and molecular dynamics study.
J. Non-Cryst. Sol.
DOI2025
Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications through experiments, first-principles and machine learning-accelerated molecular dynamics.
Chemical Communications
DOI2025
Multi-kernel similarity-based clustering of amorphous systems and machine learning interatomic potentials by active learning.
J. Am. Ceram. Soc.
DOI2024
Navigating Alkaline Hydrogen Evolution Reaction Descriptors for Electrocatalyst Design.
Catalysis
DOI2024
AsTe3: A novel crystalline semiconductor with ultralow thermal conductivity obtained by congruent crystallization from parent glass.
J. Alloys Compd.
DOI2024
Encapsulating nickel-iron alloy nanoparticles in a polysilazane-derived micro-/mesoporous Si-C-O-N-based support to stimulate superior OER activity.
ChemSusChem
DOI2024
Defect Engineering of 1T'MX2 transition metal dichalcogenide-based electrocatalyst for alkaline hydrogen evolution reaction.
J. Phys.: Condens. Matter
DOI2023
Revisiting the electrified Pt(111)/water interface through an affordable double-reference ab-initio approach.
J. Phys. Chem. C
DOI2023
Ab initio study of the Raman spectra of amorphous oxides: insights into the Boson peak nature in glassy TeO2.
Physica Status Solidi RRL
DOI2022
Structure of amorphous TeO2 revisited: A hybrid functional ab initio molecular dynamics study.
Phys. Rev. B
DOI2021
Quantitative assessment of the structure of Ge20Te73I7 chalcohalide glass by first-principles molecular dynamics.
Phys. Rev. B
DOI2019
Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics.
Journal of Catalysis
DOI2018
Atomic-scale simulation of electrochemical processes at electrode/water interfaces under referenced bias potential.
J. Phys. Chem. Lett.
DOI2017
Identification of semiconductor defects through constant-Fermi-level ab initio molecular dynamics: application to GaAs.
Phys. Rev. Applied
DOI2016
Book chapters
- 2021Atomic-Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics.
- 2020Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics.
- 2020Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics.
- 2015First-principles modeling of binary chalcogenides: Recent accomplishments and new achievements.
- 2015First-principles molecular dynamics methods: An overview.
- 2015Molecular modeling of glassy surfaces.