Alberto Vela

Mexico City, DIF 14330, Mexico

Last Updated: 09/26/2026

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Found 41 publications

Impact of N-terminal acetylation on Cu(I) coordination by alpha synuclein protein.

Impact of N-terminal acetylation on Cu(I) coordination by alpha synuclein protein.

Journal: Journal of inorganic biochemistry

Published: November 13, 2025

The interlocking process in molecular machines explained by a combined approach: the nudged elastic band method and machine learning potential.

The interlocking process in molecular machines explained by a combined approach: the nudged elastic band method and machine learning potential.

Journal: Chemical science

Published: October 27, 2025

Generalized quadratic model for charge transfer.

Generalized quadratic model for charge transfer.

Journal: Physical chemistry chemical physics : PCCP

Published: May 19, 2025

Macrocycle Unidirectional Transport Along a Linear Molecule by a Two-Step Chemical Reaction Sequence.

Macrocycle Unidirectional Transport Along a Linear Molecule by a Two-Step Chemical Reaction Sequence.

Journal: ChemistryOpen

Published: July 11, 2024

Temperature and external fields in conceptual density functional theory.

Temperature and external fields in conceptual density functional theory.

Journal: Chemical science

Published: June 25, 2024

Can we predict ambident regioselectivity using the chemical hardness?

Can we predict ambident regioselectivity using the chemical hardness?

Journal: Physical chemistry chemical physics : PCCP

Published: May 05, 2023

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Journal: Physical chemistry chemical physics : PCCP

Published: October 21, 2022

Publisher's Note: "Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional" [J. Chem. Phys. 157, 114109 (2022)].

Publisher's Note: "Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional" [J. Chem. Phys. 157, 114109 (2022)].

Journal: The Journal of chemical physics

Published: October 15, 2022

Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional.

Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional.

Journal: The Journal of chemical physics

Published: September 22, 2022

Tryptophan regulates Drosophila zinc stores.

Tryptophan regulates Drosophila zinc stores.

Journal: Proceedings of the National Academy of Sciences of the United States of America

Published: April 12, 2022

Structural and electronic analysis of the octarepeat region of prion protein with four Cu2+ by polarizable MD and QM/MM simulations.

Structural and electronic analysis of the octarepeat region of prion protein with four Cu2+ by polarizable MD and QM/MM simulations.

Journal: Physical chemistry chemical physics : PCCP

Published: September 22, 2021

Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals.

Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals.

Journal: Physical chemistry chemical physics : PCCP

Published: January 22, 2021

Showing 1-12 of 41

Last Updated: 09/26/2026