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, 087401

Electrochemically 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, 6573

Mechanisms 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, 10801

One Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes
Y. A. Pérez Sirkin, A. Hassanali, D. A. Scherlis
J. Phys. Chem. Lett. 2018, 9, 5029

Spectroscopy 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, 4071

Electron 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, 044110

Hydrogen bond heterogeneity boosts hydrophobicity of solid interfaces
M. H. Factorovich, V. Molinero, D. A. Scherlis
J. Am. Chem. Soc. 2015 137, 10618

Electron 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, 164105

The vapor pressure of water nanodroplets
M. H. Factorovich, V. Molinero, D. A. Scherlis
J. Am. Chem. Soc. 2014 136, 4508