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ISM Chimie Théorique et Modélisation
THEO

Theoretical Chemistry & Modeling Group (THEO)

The group has a longstanding experience in statistical mechanical simulations of condensed matter, quantum chemistry, and other methods of theoretical and computational chemistry. This expertise allows to cover a wide field of activities, ranging from the study of elementary chemical reactions to supramolecular chemistry and simulations of condensed phases. In addition, the group manages and runs a computer center ( "Pôle Modélisation") to bring together the theoreticians and experimentalists of the institute and coordinates the QuantumChemPhys transborder joint laboratory.

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Collaborations

Austria, UK, Poland, Hungary, Spain, Switzerland, Sweden, Belgium, Italy, Cuba, Chile, Ecuador, Argentina, Australia, USA, Japan/p>

THEO

En chiffres

6

Chercheur(s)

7

Enseignant-chercheur(s)

2

ITA/BIATSS(s)

2

Post-doctorant(s)

9

Doctorant(s)

THEO

En images

  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique
  • ISM THEO Chimie Théorique

THEO

Membres du groupe

Permanent

CASTET Frédéric

Enseignant-chercheur

Les publications récentes du groupe

Voir toutes les publications du groupe
Leyssale, J.M., Obliger, A., Delhumeau, A.E. (). Misapprehending labels as types: A note to the molecular simulation community on kerogen model labeling. In Fuel (Vol. 430, p. 141659). https://doi.org/10.1016/j.fuel.2026.141659
Cao, Z., Liu, P., Li, T., Vanthuyne, N., Serradeil-Albalat, M., Méreau, R., Pouget, E., Bibal, B. (). Chiral Anthranyl Bis-sulfoxides with Modular Chiroptical Properties Controlled by an Ionic Stimulus. In ACS Omega (Vol. 11, Issue 38, p. 57820-57829). https://doi.org/10.1021/acsomega.6c07072
Ledos, N., Pascual, S.G., Tian, A., Castet, F., Lessard, B.H., Brusso, J.L. (). From p-Type to n-Type: Chlorination-Induced Electronic and Structural Modulation of Axially Substituted Siloxane Silicon Phthalocyanines. In ACS Applied Materials and Interfaces (Vol. 18, Issue 36, p. 49547-49557). https://doi.org/10.1021/acsami.6c11582

THEO

Mots-clés

  • Phase gazeuse
  • Chimie hétérogène
  • Chimie supramoléculaire
  • Phases condensées