Carles Martí

Sandia National Laboratories California — United States

Materials Science · Physical Sciences

8h-index349citations27works3.62yr avg
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Research Topics

Machine Learning in Materials Science(7), Advanced Chemical Physics Studies(6), Atmospheric chemistry and aerosols(5), Catalysis and Oxidation Reactions(5), Computational Drug Discovery Methods(3)

Publications27 total

Force training neural network potential energy surface models
International Journal of Chemical Kinetics·2024· 1 citedOpen Access
Direct Observation of Gas-Phase Hydroxymethylene: Photoionization and Kinetics Resulting from Methanol Photodissociation
Journal of the American Chemical Society·2024· 6 cited
Atmospheric Oxidation of Imidazole by Hydroxyl Radicals: Fate of Peroxyl Radical Products
2024Open Access
Evaluation of Rate Coefficients in the Gas Phase Using Machine-Learned Potentials
The Journal of Physical Chemistry A·2024· 7 cited
Theoretical analysis of the OH-initiated atmospheric oxidation reactions of imidazole
Physical Chemistry Chemical Physics·2024· 4 citedOpen Access
Force Training Neural Network Potential Energy Surface Models
arXiv (Cornell University)·2023· 1 citedOpen Access
The Identity and Chemistry of C<sub>7</sub>H<sub>7</sub> Radicals Observed during Soot Formation
The Journal of Physical Chemistry A·2023· 11 citedOpen Access
Comprehensive Kinetics on the C<sub>7</sub>H<sub>7</sub> Potential Energy Surface under Combustion Conditions
The Journal of Physical Chemistry A·2023· 16 citedOpen Access
Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces
The Journal of Physical Chemistry A·2023· 52 citedOpen Access
Collisional energy transfer: general discussion
Faraday Discussions·2022
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
Journal of Chemical Information and Modeling·2021· 32 citedOpen Access
DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
2021Open Access
Methane Production from H2 + CO2 Reaction: An Open Molecular Science Case for Computational and Experimental Studies
Physchem·2021· 5 citedOpen Access
DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
2021· 2 citedOpen Access
DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
2021· 3 citedOpen Access
(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state
The Journal of Chemical Physics·2021· 20 citedOpen Access
A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics
Chemical Physics Letters·2021· 6 cited
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Advances in Physics X·2020· 129 citedOpen Access
Simulation de processus de stockage chimique pour l'énergie renouvelable
Thèses en ligne de l'Université Toulouse III (Université Toulouse III)·2018Open Access
Network computing for ab initio modeling the chemical storage of alternative energy
2018
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Frequent Co-authors

Judit Zádor(9), Antonio Laganà(7), Habib N. Najm(5), Sarah Blanck(5), Carine Michel(5), Stephan N. Steinmann(5), Ruben Staub(4), Fernando Pirani(4), Sophie Loehlé(4), Sommer Johansen(3), Yoona Yang(3), Hope A. Michelsen(3), A. Capriccioli(3), Leonardo Pacifici(3), Christian Devereux(3), Stefano Falcinelli(2), E. Garcı́a(2), Cecilia Coletti(2), David L. Osborn(2), Thomas Golin Almeida(2)