Gonzalo Diaz Miron

Postdoctoral Fellows
Postdoctoral Fellow
Gonzalo Diaz Miron
Condensed Matter and Statistical Physics
gdiaz_mi@ictp.it
gdiaz_mi@ictp.it 0000-0002-6556-1904

Gonzalo Diaz Miron

Publications

Journal article
2025
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
The Journal of Physical Chemistry A (2025)
B. Hourahine | M. Berdakin | J. A. Bich | F. P. Bonafé | C. Camacho | Q. Cui | M. Y. Deshaye | G. Díaz Mirón | S. Ehlert | M. Elstner | T. Frauenheim | N. Goldman | R. A. González León | T. van der Heide | S. Irle ...
Journal article
2025
Crystallization of L‐Cysteine in Heavy Water Induces Intrinsic Fluorescence
Angewandte Chemie (2025)
Debarshi Banerjee | Sonika Chibh | Om Shanker Tiwari | Gonzalo Díaz Mirón | Marta Monti | Hadar R. Yakir | Shweta Pawar | Dror Fixler | Linda J. W. Shimon | Ehud Gazit | Ali Hassanali
Journal article
2025
Data-Driven Discovery of the Origins of UV Absorption in the Alpha-3C Protein
The Journal of Physical Chemistry B (2025)
Germaine Neza Hozana | Gonzalo Díaz Mirón | Ali Hassanali
Journal article
2024
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors
Journal of Chemical Theory and Computation (2024)
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Marta Monti | Bálint Aradi | Michael A. Sentef | Thomas A. Niehaus | Ali Hassanali
Preprint
2024
Data-Driven Discovery of the Origins of UV Absorption in Alpha-3C Protein
Germaine Neza Hozana | Gonzalo Díaz Mirón | Ali Hassanali
Preprint
2024
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Marta Monti | B. Aradi | Michael A. Sentef | Thomas A. Niehaus | Ali Hassanali
Journal article
2024
Aqueous solution chemistry in silico and the role of data-driven approaches
Chemical Physics Reviews (2024)
Debarshi Banerjee | Khatereh Azizi | Colin K. Egan | Edward Danquah Donkor | Cesare Malosso | Solana Di Pino | Gonzalo Díaz Mirón | Martina Stella | Giulia Sormani | Germaine Neza Hozana | Marta Monti | Uriel N. Morzan ...
Journal article
2024
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method
Journal of Chemical Theory and Computation (2024)
Gonzalo Diaz Miron | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel Nicolas Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Preprint
2024
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel N. Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Preprint
2024
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee | Khatereh Azizi | Colin K. Egan | Edward Danquah Donkor | Cesare Malosso | Solana Di Pino | Gonzalo Diaz Miron | Martina Stella | Giulia Sormani | Germaine Neza Hozana | Marta Monti | Uriel N. Morzan ...
Preprint
2024
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel N. Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Journal article
2023
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
Nature Communications (2023)
Gonzalo Díaz Mirón | Jonathan A. Semelak | Luca Grisanti | Alex Rodriguez | irene conti | Martina Stella | JAYARAMAKRISHNAN VELUSAMY | Nicola Seriani | Nadja Došlić | Ivan Rivalta | MARCO GARAVELLI | Dario Estrin ...
Journal article
2022
TD-DFT modeling of electronic spectra of biliverdins in different environments
International Journal of Quantum Chemistry (2022)
Gonzalo Díaz Mirón | Darío A. Estrin | Sara Elizabeth Bari | Mariano González Lebrero
Journal article
2022
Non-Aromatic Fluorescence in Biological Matter: The Exception or the Rule?
The Journal of Physical Chemistry B (2022)
Uriel Nicolas Morzan | Gonzalo Díaz Mirón | Luca Grisanti | Mariano González Lebrero | Kaminski Schierle | Ali Hassanali
Journal article
2021
Short hydrogen bonds enhance nonaromatic protein-related fluorescence
Proceedings of the National Academy of Sciences (2021)
Amberley Stephens | Muhammad Nawaz Qaisrani | Michael Ruggiero | Gonzalo Díaz Mirón | Uriel N. Morzan | Mariano C. González Lebrero | Saul T. E. Jones | Emiliano Poli | Andrew D. Bond | Philippa J. Woodhams | Elyse Kleist ...
Journal article
2020
Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents
The Journal of Physical Chemistry A (2020)
Gonzalo Díaz Mirón | Mariano González Lebrero
Journal article
2018
SERS spectrum of imazalil. Experimental and quantum‐chemical vibrational analysis
Journal of Raman Spectroscopy (2018)
Gonzalo Díaz‐Mirón | María A. Sánchez | Doly M. Chemes | Rosa María Alvarez
Journal article
2018
QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
Theoretical Chemistry Accounts (2018)
Francisco Ramírez | Gonzalo Díaz Mirón | Mariano C. González Lebrero | Damian Scherlis

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