CONICET: Investigador Principal

INQUIMAE

Licenciatura en Química, UBA, 1996

Doctorado en Química, UBA, 1998-2002

Postdoc: 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

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

Docencia:

• Química General e Inorgánica I

• Química Física I

• Química Cuántica

• Fisicoquímica de Superficies

• Simulación Computacional en Química, Bioquímica y Ciencia de Materiales