Profesores
Formación académica
Licenciatura en Química, UBA, 1996
Doctorado en Química, UBA, 1998 – 2002
Postdoctorado, Massachusetts Institute of Technology, 2002 – 2005
Áreas de interés
Molecular Simulations
Density Functional Theory
Surfaces and interfaces
Electron dynamics
Grupo de investigación
Laboratory for Quantum and Classical Simulation in Condensed Matter at the Molecular Scale
Docencia
Química General e Inorgánica I
Química Física I
Química Cuántica
Fisicoquímica de Superficies
Simulación Computacional en Química, Bioquímica y Ciencia de Materiales
Publicaciones seleccionadas
Tailoring Cooperative Emission in Molecules: Superrandiance and Subradiance from First-Principles Simulations
C. M. Bustamante, E. D. Gadea, T. N. Todorov, D. A. Scherlis
J. Phys. Chem. Lett., en prensa.Dissipative equation of motion for electromagnetic radiation in quantum dynamics
C. M. Bustamante, E. D. Gadea, A. Horsfield, T.N. Todorov, M. C. Gonzalez Lebrero, D. A. Scherlis
Phys. Rev. Lett. 2021, 126, 087401Electrochemically generated nanobubbles: invariance of the current with respect to electrode size and potential
E. D. Gadea, Y. A. Perez Sirkin, V. Molinero, D. A. Scherlis
J. Phys. Chem. Lett. 2020, 11, 6573Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles
Y. A. Perez Sirkin, E. D. Gadea, D. A. Scherlis, V, Molinero
J. Am. Chem. Soc. 2019, 141, 10801One Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes
Y. A. Pérez Sirkin, A. Hassanali, D. A. Scherlis
J. Phys. Chem. Lett. 2018, 9, 5029Spectroscopy in Complex Environments from QM-MM Simulations
U. N. Morzán, D. J. Alonso de Armiño, N. O. Foglia, F. Ramírez, M. C. González Lebrero, D. A. Scherlis, D. A. Estrín
Chem. Rev. 2018, 118, 4071Electron transport in real time from first-principles
U. N. Morzán, F. F. Ramírez, M. C. González Lebrero, D. A. Scherlis
J. Chem. Phys. 2017, 146, 044110Hydrogen bond heterogeneity boosts hydrophobicity of solid interfaces
M. H. Factorovich, V. Molinero, D. A. Scherlis
J. Am. Chem. Soc. 2015 137, 10618Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework
U. N. Morzan, F. F. Ramirez, M. B. Oviedo, C. G. Sanchez, D. A. Scherlis, M. C. Gonzalez Lebrero
J. Chem. Phys. 2014 140, 164105The vapor pressure of water nanodroplets
M. H. Factorovich, V. Molinero, D. A. Scherlis
J. Am. Chem. Soc. 2014 136, 4508