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Theoretical Investigation of Ruthenium Photocatalysts
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... -
Computing Electronic Structures: a New Multiconfiguration Approach for Excite...
We present a new method for the computation of electronic excited states of molecular systems. This method is based upon a recent theoretical definition of... -
Towards Reduced Basis Approaches in ab initio Electronic Structure Computations
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Theoretical tools for the description of adsorption in crystalline nanoporous...
I use and develop theoretical chemistry models and molecular simulation methods in order to study fluid adsorption in nanoporous cristalline materials, focussing on... -
Theoretical studies about an extraterrestrial origin of prebiotic species
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... -
e-Quantum chemistry free resources.
Among computational chemistry methods, quantum mechanics calculates geometries and electronic structures with accuracy especially for systems with electronic... -
Adaptive algorithms for computational chemistry and interactive modeling
At the atomic scale, interactive physically-based modeling tools are more and more in demand. Unfortunately, solving the underlying physics equations at interactive... -
Methodological developments in quantum chemistry: Quantum Monte Carlo methods...
This document summarizes my research activities since 2005 about the development of methods for computing the electronic structure of molecular systems and organized... -
UV-photoelectron spectroscopy of a tetrakis(trimethylsilyl)tetrahedrane and i...
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Supersonic expansion of model peptides : conformational cooling, structures a...
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... -
UV-photoelectron spectroscopy of unhindered germylenes and carbon-arsenic mul...
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Electronic state spectroscopy of c-C5F8 explored by photoabsorption, electron...
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Molecular Modelisation of Proteins within the Extracelluar Matrix : Theoretic...
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... -
Theoretical and numerical study of nonlinear models in quantum mechanics
This thesis is concerned with several mathematical problems in quantum mechanics. These problems arise naturally in quantum chemistry in connection with the electronic... -
Quantum mechanical investigations of the dynamical and spectroscopic properti...
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... -
Evaluation of chemicals explosive properties: from classical experimental met...
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Development of validated QSPR models for impact sensitivity of nitroaliphatic...
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On the prediction of thermal stability of nitroaromatic compounds using quant...
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Electronic relaxation dynamics of a metal atom deposited on argon cluster
This thesis is a study on the interaction between electronically excited atomic states and a non-reactive environment. We have theoretically and experimentally studied... -
Modelling ultrafast exciton transfer in fluorene-based organic semiconductors
We present a theoretical study of exciton dynamics in solutions and films of fluorene-based molecules, complemented by experimental work carried out by our colleagues...
