Theory and Simulation of Molecular Interactions (INTERMOL)


Our group steadily collaborates since 2005. We are currently involved in a National Project which is coordinated with the Molecular Fluid Dynamics group of Instituto de Estructura de la Materia. We also maintain assiduous collaborations with Mexico (R. Hernández-Lamoneda) and Italy (F. Pirani). Our work focuses on: (i) development of intermolecular potential energy surfaces -specially in weak interaction systems - for studying different types of aggregation of atoms and molecules and their interactions with extended systems (mainly graphene type); (ii) simulation of spectroscopic and dynamical properties of molecular systems, as well as diffraction, and properties in layered materials, which are useful for different fields (astrophysics, combustion, atmospheres, industry, bio ...), even in extreme or experimentally difficult conditions such as high pressures or low temperatures. We always intend to work in collaboration with other groups, specially experimental ones.

Main specialization

Scientific Area:
ERC discipline:
  • PE - DOMAIN PHYSICAL SCIENCE AND ENGINEERING
  • PE4 Physical and Analytical Chemical Sciences
Industrial Leadership:
  • 3. Advanced materials
  • 3.2. Materials development and transformation
Societal Challenges:
  • 3. Secure, clean and efficient energy
  • 3.5. New knowledge and technologies
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