Laboratoire de Chimie et Physique Quantiques - UMR5626

Construction d’un pseudopotentiel transférable pour l’eau : Vers la dynamique de système en solution

Clément DUBOSQ, CIMAP (Université de Caen)

Salle de séminaire IRSAMC, Jeudi 14 Décembre, 14h - 15h
Les systèmes en solution représentent une part importante de la chimie et englobent des domaines tels que les électrolytes, la radiolyse de (...)

Interplay of electronic correlation and metal-ligand delocalization in the spectroscopy of planar Cu2+ compounds

Emmanuel Giner, MPI for Solid State Research, (Stuttgart, Allemagne)

Salle de séminaire IRSAMC, Jeudi 7 Décembre, 14h - 15h
The main subject of this talk is to unravel the main physical effects at work in the ground state and low lying excited states of planar Cu2+ (...)

Non-Adiabatic Quantum Dynamics of [Re(CO)3(N,N)(L)]n+ complexes

Maria Fumanal, Laboratoire de Chimie Quantique (Université de Strasbourg)

Salle de séminaire IRSAMC, Jeudi 30 Novembre, 14h - 15h
Rhenium(I) carbonyl-diimine photosensitizers are extensively used in a wide variety of chemical and biological functions (1). On the basis (...)

Modelling Chemical Reactions of Open-Shell Species : From Spin-Forbidden Rate Theory to Dynamics

Jeremy Harvey, KU Leuven (Belgique)

Salle de séminaire IRSAMC, Jeudi 16 Novembre, 14h - 15h
In this talk, I will describe recent work in my group aimed at exploring reaction mechanisms of open-shell species. One key aspect will be (...)

Band Gaps and Optical Spectra of Halogenated and Hydrogenated Graphenes

Frantisek Karlicky, Ostrava University (République Tchèque)

Salle de séminaire IRSAMC, Jeudi 19 Octobre, 14h - 15h
New two-dimensional materials derived from graphene by attachment of hydrogen and halogens have attracted considerable interest over the (...)

Tight-binding Density Functional Theory (DFTB) - an approximate Kohn-Sham DFT scheme

Gotthard Seifert, Technische Universitaet Dresden (Allemagne)

Salle de séminaire IRSAMC, Jeudi 28 Septembre, 14h - 15h
The DFTB method as an approximate KS-DFT scheme with an LCAO representation of the KS orbitals can be derived within a variational (...)

Energy landscapes and their application in chemistry

Christian Schön, Max Planck Institute for Solid State Research (Stuttgart, Allemagne)

Salle de séminaire IRSAMC, Jeudi 14 Septembre, 14h - 15h
Chemical systems - molecules, clusters, crystals, glasses, etc. - possess highly complex potential energy surfaces, which control their (...)

Molecular dynamics of photochemical processes

Morgane Vacher, Uppsala University (Suède)

Salle de séminaire IRSAMC, Jeudi 7 Septembre, 14h - 15h
A photochemical process is a chemical reaction that is caused by the absorption of light and involves several electronic states. In this (...)

Ab initio investigation of trans-[RuCl(NO)(py)4]2+ photochemistry

Francesco Talotta, LCPQ (Toulouse)

Salle de séminaire IRSAMC, Jeudi 27 Avril, 14h - 15h
Ruthenium nitrosyl complexes have found utility in a variety of applications, such as optical switches, data storage, and medicine. Depending (...)

Calculer au LCPQ

David Sanchez, LCPQ (Toulouse)

Salle de séminaire IRSAMC, Jeudi 20 Avril, 14h - 15h
Destiné avant tout aux stagiaires, il présente la grappe de calcul du
LCPQ et comment l’utiliser. Pour les autres, il permet d’avoir un rappel (...)