Mariano C. González Lebrero

Consejo Nacional de Investigaciones Científicas y Técnicas — Argentina

Physics and Astronomy · Physical Sciences

20h-index1.2kcitations49works6.32yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(19), Advanced Chemical Physics Studies(10), Photochemistry and Electron Transfer Studies(8), Protein Structure and Dynamics(6), Luminescence and Fluorescent Materials(5)

Publications49 total

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
Journal of Chemical Theory and Computation·2025· 14 cited
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
2025Open Access
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
2024Open Access
ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber
2024· 4 citedOpen Access
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach
Journal of Chemical Information and Modeling·2024· 20 cited
ANI-aa-qmmm Data set
Figshare·2024Open Access
Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme
2023· 1 citedOpen Access
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
Nature Communications·2023· 29 citedOpen Access
Solid-state spiro-rhodamines: rational design of photoactive materials
Acta Crystallographica Section A Foundations and Advances·2023Open Access
The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter
2023· 2 citedOpen Access
Non-Aromatic Fluorescence in Biological Matter: The Exception or the Rule?
The Journal of Physical Chemistry B·2022· 33 cited
<scp>TD‐DFT</scp> modeling of electronic spectra of biliverdins in different environments
International Journal of Quantum Chemistry·2022· 2 cited
TD-DFT Modeling of Electronic Spectra of Biliverdins in Different Environments
2022
Remodelling the surface of thioredoxin from <i>Escherichia coli</i> by grafting an iron-binding site from the CyaY protein family
Dalton Transactions·2022· 1 cited
CCDC 1981551: Experimental Crystal Structure Determination
The Cambridge Structural Database·2021Open Access
Exactas Programa: llevando la programación a cada rincón de la ciencia
El Servicio de Difusión de la Creación Intelectual (National University of La Plata)·2021Open Access
Research data supporting 'Short hydrogen bonds enhance nonaromatic protein-related fluorescence'
Apollo (University of Cambridge)·2021Open Access
Short hydrogen bonds enhance nonaromatic protein-related fluorescence
Proceedings of the National Academy of Sciences·2021· 49 citedOpen Access
Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics
Physical Review Letters·2021· 15 cited
Computational Vibrational Spectroscopy: A Contemporary Perspective
2020
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Frequent Co-authors

Darío A. Estrı́n(28), Uriel N. Morzan(11), Gonzalo Díaz Mirón(11), Damián A. Scherlis(10), Jonathan A. Semelak(10), Adrián E. Roitberg(9), Marcelo A. Martí(7), Luca Grisanti(7), Ali Hassanali(7), Juan Santiago Grassano(7), Ignacio Pickering(7), Gabriele S. Kaminski Schierle(6), Nicolás O. Foglia(4), Francisco F. Ramírez(4), Ari Zeida(4), Muhammad Nawaz Qaisrani(4), Michael T. Ruggiero(4), Saul T. E. Jones(4), Emiliano Poli(4), Philippa J. Woodhams(4)