last updated:Jul 25, 2015
Group Leader & ERC-Awardee
"Organic Functional Materials and Intermolecular Interactions"
der Waals (vdW) interactions are ubiquitous in nature, playing a major role in
defining the structure, stability, and function for a wide variety of molecules
and materials. VdW forces make the existence of molecular liquids and solids
possible; they largely control protein-protein and drug-protein binding inside
our bodies; they give geckos the ability to "defy gravity" sticking to walls
and ceilings. An accurate first-principles description of vdW interactions is
extremely challenging, since the vdW dispersion energy arises from the
correlated motion of electrons and must be described by many-electron quantum
mechanics. Rapid increase in computer power and advances in modeling of vdW
interactions have allowed to achieve "chemical accuracy" (1 kcal/mol) for
binding between small organic molecules. However, the lack of accurate and
efficient methods for large and complex systems hinders truly quantitative
predictions of properties and functions of technologically relevant materials.
aim of our group is thus to construct a systematic hierarchy of efficient
methods for the modeling of vdW interactions with high accuracy and capacity to
predict new phenomena in advanced functional materials. Starting from
quantum-mechanical first principles,
we unify concepts from quantum chemistry, density-functional theory, and
statistical mechanics. Our goal is to reach the elusive "chemical accuracy" and enable long
time-scale molecular dynamics simulations with predictive power for large and
complex systems with thousands of atoms.
1997-2002: B.Sc. in Computer Science. Universidad Autonoma
Metropolitana (UAM-I), Mexico (with honors).
2003-2007: Ph.D. in Physical Chemistry. Universidad Autonoma Metropolitana (UAM-I), Mexico.
2007-2009: Alexander von Humboldt Research Fellow, Fritz Haber Institute. Berlin, Germany.
2010-2011: Scientist position (Wissenschaftlicher Mitarbeiter), Fritz Haber Institute, Berlin, Germany.
2012: Distinguished Visiting Researcher in POSTECH, Korea.
2011-present: Independent Group Leader in the Theory Department of the Fritz Haber Institute, Berlin, Germany.
Invited talks (conferences and seminars)
Over 50 invited conference talks (APS-2013, ACS-2013 / New Orleans, DPG-2013,
ACS-2013 / Indianapolis, FHI--Berlin, UCLA--Los Angeles,
CECAM / Lausanne, UPMC / Paris, IMRC / Cancun, ICTP / Italy, WATOC / Santiago de
Quitel / Cancun, TSRC / Telluride, CMD24 / Edinburgh, ...) and 45
invited seminars (Sandia Labs, UC-Berkeley, UAM-Mexico,
Princeton, Argonne Labs, EPFL-Lausanne, MPG-Mainz, TU-Graz,
Ruhr-Universitaet Bochum, Univ. Vienna, ETH-Zuerich, Univ. South.
Florida, U. Pittsburgh, POSTECH, Hanyang University, MPIE-Duesseldorf,
Harvard, U-Basel, DIPC / San Sebastian, Nanjing, Hefei, ...) over the last 5
Selected for the Volker Heine Young Investigator Award at the Psi-K conference, Berlin, 2010.
Winner of the Gerhard Ertl Young Investigator Award
at the Annual Conference of the German Physical Society, 2011.
European Research Council Starting Grant "VDW-CMAT", 2011--2016.
My recent research (h-index: 34, with more than 4300 citations; see Google Scholar) deals with a broad variety of complex materials, such as interfaces, molecular crystals, and biomolecules. For the list of recent publications follow this link.