14 datasets found

Density-functional theory (DFT) and time-dependent DFT (TD-DFT) were carried out for 5 rutheniumcomplexes and one hypothetical one. The goal was to understand the lack...

I use and develop theoretical chemistry models and molecular simulation methods in order to study fluid adsorption in nanoporous cristalline materials, focussing on...

The hunt for prebiotic species in the interstellar medium is a major concern for understanding the possible role of interstellar chemistry in the synthesis of the...

Dans ce travail, nous nous sommes intéressés à l'amélioration de la description, par des méthodes théoriques de type DFT, des systèmes de type M2Ln (avec M = Ti, Co,...

At the atomic scale, interactive physically-based modeling tools are more and more in demand. Unfortunately, solving the underlying physics equations at interactive...

This document summarizes my research activities since 2005 about the development of methods for computing the electronic structure of molecular systems and organized...

The very good spectral resolution of laser spectroscopy achieved in the gas phase is a powerful tool to study the folding properties and the hydrogen bonding network...

This document deals with the various aspects of molecular modeling of a protein in the extracellular matrix. In this work the thrombospondin signature domain is...

This thesis is concerned with several mathematical problems in quantum mechanics. These problems arise naturally in quantum chemistry in connection with the electronic...

The increasing presence of various substances in our environment has brought abouta growing need for rapid emergence of new materials and devices in the quest...

National audience

This thesis aims at validating a theoretical protocol to develop global potential energy surfaces for use in the spectroscopy and dynamics of transition metal nitrosyl...

International audience

This thesis is a study on the interaction between electronically excited atomic states and a non-reactive environment. We have theoretically and experimentally studied...