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Damián Ariel Scherlis

Position: Research Staff, CONICET (Investigador Principal).
Laboratory or research group: Computational modelling of materials.
Tel: 5411 4576-3378/89 ext. 123 - Fax: 5411 4576-3341
E-mail: damian@qi.fcen.uba.ar
Website: www.inquimae.fcen.uba.ar/groups/simulation/

Studies in Chemistry: Licenciado en Ciencias Químicas, Universidad de Buenos Aires (1996). Doctorado en Ciencias Químicas, Universidad de Buenos Aires (2002).
Postdoc: Department of Materials Science and Engineering, Massachusetts Institute of Technology (2002-2005).
Teaching Positions: Professor (Profesor Adjunto).
Position at CONICET: Principal Investigator.
Topics of interest: Molecular simulation in extended systems using quantum and classical methods. Chemical and physical properties of surfaces, interfaces, and materials. Development of simulation methodologies based on DFT to treat extended systems in complex environments.
Awards and Recognitions:

Award “Profesor Federico Leloir”, best doctoral thesis in Chemistry in the period 2001-2002.
Associate Member of the International Center for Theoretical Physics (UNESCO) 2010.

 
 
RECENT PUBLICATIONS:
• “Adsorption of ROH molecules on TiO2 surfaces at the solid-liquid interface”. V. M. Sánchez, E. de la Llave, D. A. Scherlis. Langmuir 2011, 27, 2411.
• “Dissociation Free Energy Profiles for Water and Methanol on TiO2 Surfaces”. V. Sanchez, J. Cojulun, D. Scherlis. Journal of Physical Chemistry C 2010, 114, 11522.
• “Water filling of hydrophylic nanopores”. E. de la Llave, V. Molinero, D. A. Scherlis. Journal of Chemical Physics 2010, 133, 34513.

MOST IMPORTANT PUBLICATIONS:
• “First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent”. V. M. Sánchez, M. Sued, D. A. Scherlis. Journal of Chemical Physics 2009, 131, 174108.
• “A unified electrostatic and cavitation model for first-principles molecular dynamics in solution”. D. A. Scherlis, J.-L. Fattebert, F. Gygi, M. Cococcioni, N. Marzari. Journal of Chemical Physics 2006, 124, 74103.
• “π-Stacking in thiophene oligomers as the driving force for electroactive materials and devices”. D. A. Scherlis, Nicola Marzari. Journal of the American Chemical Society 2005, 127, 3207.