ISM Chimie Théorique et Modélisation
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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)

7

Doctorant(s)

8

Stagiaire(s)

THEO

En images

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  • 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

Les publications récentes du groupe

Voir toutes les publications du groupe
Obliger, A. (). The biexponential road to Fickian yet non-Gaussian diffusion in kerogen’s microporosity. In Journal of Chemical Physics (Vol. 164, Issue 16, p. 164903). https://doi.org/10.1063/5.0329523
Stoecklin, T., Kłos, J., Chałasiński, G. (). Correction to “Theoretical Estimation of the Radiative Association Rate between Mg+ and HCN(X1Σ+)”. In Journal of Physical Chemistry A (Vol. 130, Issue 16, p. 3261). https://doi.org/10.1021/acs.jpca.6c01771
Cucuiet, T.A., Merritt, I.C.D., Pozzo, J.L., Castet, F., Bassani, D.M. (). Mechanistic insights into the thermal ground-state recovery of salicylidene aniline photoswitches. In Dyes and Pigments (Vol. 247, p. 113472). https://doi.org/10.1016/j.dyepig.2025.113472

THEO

Mots-clés

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