Rocio Semino

Maître de conférences


A propos

Institut Charles Gerhardt Montpellier

Rocio Semino
Permanent - chercheur, Equipe D3
ICGM - UMR5253$CC043$Pôle Chimie Balard Recherche19 route de Mende293 Montpellier cedex 5

I did my PhD in Physical Chemistry in the University of Buenos Aires, Argentina, under the supervision of Prof. Daniel Laria (2010-2014). I have then moved to Europe to work in France (2015-2017) and Switzerland (2017-2018) as a postdoctoral fellow, and since 2018 I am Maître de Conférences at the University of Montpellier in France.

  • Prof. W. L. Queen (École Polytechnique Fédérale de Lausanne, Switzerland)
  • Prof. K. N. Agrawal (École Polytechnique Fédérale de Lausanne, Switzerland)
  • Dr. C. Serre (Institut des Matériaux Poreux de Paris, France)
  • Prof. N. Steunou (Institut Lavoisier, Versailles, France)
  • Prof. S. M. Cohen (University of California San Diego, USA)
  • Prof. J. Coronas (Universidad de Zaragoza, Spain)
  • Prof. R. Schmid (University of Bochum, Germany)
  • Prof. M. Ceriotti (École Polytechnique Fédérale de Lausanne, Switzerland)
  • And all of the DAMP group members

I currently teach general and physical chemistry courses for bachelor and master students at the University of Montpellier, mostly focused in quantum chemistry, solution chemistry, thermodynamics and kinetics. I also participate to summer schools every once in a while, where I give lectures to PhD and postdoctoral fellows on more specialized computer simulation topics (for example, the 2017 DEFNET Marie Curie ITN School and the 2019 Porous Materials@Work Schools organized in Bochum and Graz respectively).


My research interests can be grouped around the following 3 axes

  • Structure and dynamics of small charged ions (alkali metal cations, proton) in aqueous or organic solvents and solvent mixtures, both in the bulk and in nanosized solvent aggregates, as well as confined within the pores of a porous solid.
  • Structure of the interface of metal-organic framework-containing binary composites (MOF/polymer, MOF/graphene oxide), with the purpose of predicting the compatibility of the two phases.
  • Structure and dynamics of self-assembly processes in aqueous or organic solutions.

In order to tackle these challenging topics, I perform classical and reactive molecular dynamics simulations at the atomistic and coarse-graining scales. I often rely on the use of enhanced sampling techniques to access elusive regions of the potential energy surface of the system of interest. I have also recently started applying data mining and machine learning based techniques at different levels of the computational study of several condensed matter systems.

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Institut Charles Gerhardt Montpellier - Direction

  • Pôle Chimie Balard Recherche
  • CC 043 - 1919 route de Mende
  • 34293 Montpellier cedex 5
  • Tel: +33 (0)4 67 61 36 14
  • Email: