Research projects offered
Université Paul Sabatier Toulouse III
- Theoretical studies of actinide complexes
- Localized orbitals and correlation
- Nonadibatic dynamics in clusters
Université Bordeaux I
– Theoretical study of the dynamics of methane dissociation on nickel surfaces (steam reforming process)
– Cold collisions in interstellar medium
– Molecular Dynamics and Modelling of vibrational spectra of ionic liquids
– Theoretical study of the chemical behaviour of Polycyclic Aromatic Hydrocarbons (HAP) in atmospheric medium
– Statistical approach of long-lived intermediate complex reactions
Ecole Normale Superieur de Chimie de Paris
- Modeling of hybrid materials for energetic applications
- Density functional development
- Reactivity and properties of bioinorganic systems
Ecole Normale Supérieure de Lyon
- Molecules at surfaces : adsorption, vibration and reaction
- Electronic structure of magnetic transition metal complexes
- Free energy reaction pathways: methods and applications
Université Claude Bernard LYON 1
- Density functional theory: developments and applications
- Ab inito Car-Parinello molecular dynamics simulations of peptides in aqueous solution.
- Coarse-grained Model for protein-protein and protein-nucleic acids complexes predictions.
- Study of the gas-phase interactions between metals and oligosaccharides by mass spectrometry and theoretical calculations.
Université Denis-Diderot, Paris 7
- QSAR (2D and 3D, linear and non-linear) and drug design
- Interaction between ligands and biomacromolecules (DNA, RNA, Proteins, Saccharides).
- Mechanistic studies of highly stereoselective reactions.
Université Henri Poincaré, Nancy 1
- Development of combined QM/MM and QM/QM computational techniques
- Simulation of chemical processes in solution and enzymes
- Molecular modelling of systems with pharmaceutical or biological interest
Université Joseph Fourier Grenoble I
- Improving and extending time-dependent density-functional theory methodology for photochemistry and optical materials applications
Université Louis Pasteur – Strasbourg I
- Computer simulation and Modelling
- Advanced electronic structure theory
- Molecular and Chemical Dynamics
Université de Marne la Vallée
- Accurate Potential Energy Functions and ro-vibrational spectroscopy involving
several coupled electronic states
- Electronic structure, reactivity and spectroscopy of molecular compounds including metals
- Molecular Dynamics by time-dependent approaches
Université Montpellier 2
- Dynamic methods:Quantum dependent method (MCTDH) for chemistry and biochemistry. Theoretical approaches to the spectroscopy of small polyatomic molecules. Quantum Bohmian Trajectories
- Theoretical studies of materials: Structure et electronic structures of solids, material for anodes (lithium batteries), electrodissociation of water
- Mechanisms of reactions: QM and QM/MM studies of homogeneous and grafted catalysts. Influence of the environment.
Université Paris-Sud 11
- Molecular simulation of the structural and thermodynamics properties of confined fluids
- Chemical reactivity in confined phase by mixed quantum classical molecular dynamics simulations
- Analysis of spectroscopic and kinetic data through bayesian approach
- Understanding of metal-ligand interactions
- Quantum dynamics
- Simulation of photophysical properties of fluorescent proteins
Université de Pau et Pays de l’Adour
- Vibrational spectroscopy: Anharmonic calculations.
- Electronic and magnetic properties. NLO effects.
Université Paul Cézanne (Aix-Marseille 3)
- Advanced Electronic Structure Theory : Local wave function on small organic systems and resonance (Valence Bond project)
- Computer Modelling and Simulation : Mechanistic elucidation (reaction path) in homogeneous catalysis
Université P. et M. Curie, Paris 6
- Topological approaches of the electron distribution, the ELF method.
- Theoretical modelling of reactivity on metal-oxide surfaces ; heterogeneous catalysis.
- Theoretical modelling of ion diffusion in solids.
- Influence of an electric Field upon adsorption.
- Theoretical modelling of systems of organometallic and bioinorganic interest using the static and dynamical approaches of quantum chemistry.
Université de Provence (Aix-Marseille I)
- Reactivity and spectroscopy of radicals
- Excited state dynamics and collision
- Development of QM/MM methods
Université de Rennes 1
- Electron counting rules in transition metal complexes and clusters exhibiting unexpected and/or complicated structures
- Electronic structure and properties of intermetallic and cluster solid state compounds
- Theoretical approach to the physical properties of transition metal compounds
Università Degli Studi di Perugia
- Grid enabled molecular simulations
- Molecular virtual reality
- Semantic web for chemical knowledge
- Quantum, semiclassical and quasiclassical methods
- Computational dynamics and kinetics
- Structure property relationships
Università di Pisa
- Optical, electric, magnetic and other properties of molecules interacting with condensed media represented by continuum models (solvents, solid surfaces, interfaces etc).
- Simulation of condensed matter structure and dynamics, with empirical or ab initio interaction potentials (liquids, solutions, liquid crystals).
- Simulations of excited state dynamics and photochemical reactions in isolated molecules, supramolecular systems, and condensed phases.
Università degli studi della Calabria
- Design of new complexes with specific optical properties useful for new optical device
- Potential energy surfaces for reactions catalyzed by copper containing enzymes
- Activation of C-C bond by bare and supported transition metal clusters
Università degli Studi di Trieste
- Theoretical models for molecular photoionization and photoabsorption
- Correlated ab initio methods for the accurate evaluation of molecular properties
- Theory of core absorption spectroscopy in ionic solids
- Theoretical studies of rovibrational energy transfer in collisions for degenerate modes carying vibrational angular momentum
- Formation of cold molecules by photoasociation to spin-orbit coupled excited states: a fully relativistic and nonadiabatic study
- Long-range theory of spin-orbit and nonadiabatic couplings between electronic states of weakly bound complexes
Universidade de Lisboa
- Computer Simulation of Adsorption and Self-Assembly of Organic Molecules on Noble Metals Electrodes
- Molecular Dynamics Simulation of Transport Properties of Molten Metals
- Electronic Structure and Photochemistry of Organo-Metallic Complexes
Universidade do Porto
- Mechanisms of enzimatic reactions
- Drug design
- Modelling of protein structures
- New photodynamic drugs - properties and interactions with DNA.
- Modelling of new vanadium-based compounds in the treatment of diabetes mellitus
- Biosynthesis and ROS scavenging of pyridoxine
Katholieke Universiteit Leuven
- Quantum biochemistry: role of quantum effects in biochemical processes
- Calculation of exchange coupling in transition-metal clusters
- Calculation of phonon spectra of coiled nanotubes Universitat Autònoma Barcelona
- Theoretical studies on the activation of molecules of biological interest
- Transition Metal Hydride Chemistry
- Application of Dynamical Methods in Chemistry and Biology
- Magnetic interactions
- Electron correlation in solids
- Non-orthogonal methods
Universidad Autónoma de Madrid
- Ion-molecule reactions in the gas-phase. Bonding, bonding perturbation and reactivity (read more...)
- Modelization of photovoltaic systems (read more...)
- Quantum and Classical Chaotic Molecular Dynamics
- Collision and Fragmentation Dynamic of clusters and molecules (read more...)
- Self assembling of molecules deposited on surfaces (read more...)
- Ionization and dissociation of diatomic molecules by intense ultrashort laser pulses (read more...)
Universitat de Barcelona
- Theoretical study of magnetism in molecular crystals
- Study of ion-molecule reactions by guided ion beams: experiments and theoretical models
- Computer modelling and simulation of middle-sized ion-neutral clusters
- Exact 3D Quantum Mechanical study of three-atom chemical reactions
- Quasiclassical trajectory calculations of polyatomic chemical reactions
- Hemiquantal dynamics for non-adiabatic collision processes
Universidad de Cantabria
- Jahn-Teller and pseudo Jahn-Teller instabilities of transition metal impurities in insulating materials: Origin of on-center and off-center displacements.
- Origin of the colour in minerals containing transition metal impurities.
- Structural phase transitions in the perovskites
Universidad de Extremadura
- Evolution of excited state in solution: Search and characterization of conical intersections.
- Solvent effects on the kinetics and thermodynamics of chemical reactions.
- Solvent effects on the spectra of molecules of biological interest.
Universitat de Girona
- Molecular modelling and QSPR/QSAR
- Molecular interactions and properties
- Chemical reactivity and catalysis
Universidad de Granada
- Molecular Modelling of carbon-nanotube complex structures
- Software Development of CONTUB program for connecting nanotubes
Universidad de las Islas Baleares
- Molecular modelling and inactivation of serin-enzimes. Class D beta- lactamases and elastases.
- Chemical and enzymatic reactivity of vitamin B6 analogues. Molecular modelling of PLP and PMP dependents enzymes
Universidad Jaume I de Castellón
- Molecular modelling of catalytic activity (enzyme and heterogeneous catalysis)
- Theoretical studies on nanostructures
- Advanced electronic calculations on structure and chemical reactivity
Universidad de Murcia
- Dynamics of excited states of molecules in solution
- Theoretical study of the vibrational spectra of polyatomic molecules
- Lasers and photochemical processes
- Vibrational relaxation dynamics of peptides in aqueous solution
Universidad de Oviedo
- Modelling of organometallic reactions and matrix metalloproteases.
- Theoretical studies of Weakly bound systems.
- Modelling of pressure induced phase transitions
Universidad del País Vasco/ Euskal Herriko Unibertsitatea
- Incorporation of transition and coinage metal into novel sandwich-like compounds.
- Molecular basis of the toxicology of Al(III)
- Electron-pair densities and their role in Density
Universitat Rovira i Virgili
- Theoretical study of photochemical reactions mechanisms
- Theoretical study of the electronic structure of molecular and solid materials with magnetic properties
- Theoretical study of chemisorption processes and catalytic reaction mechanisms.
Universidad de Salamanca
- Molecular Dynamics of Simple Chemical Reactions.
- Contracted Schrödinger Equation and Reduced Density Matrices
Universidad de Santiago de Compostela
- Development and application of semiclassical methods for the study of proton transfer reactions
- Investigation of gas phase photodissociation reactions and collision-induced dissociations by classical trajectory methods
- Use of quantum-mechanical methods for the interpretation and prediction of periciclyc reaction mechanism.
- Development of theoretical methods (Coupled Cluster), programming and applications
- Accurate evaluation of molecular properties in interacting systems: non-linear optical and magnetic properties
Universidad de Sevilla
- Theoretical Studies on Solids, Surfaces and Catalysis.
- Molecular Structure and Reactivity.
- Theoretical Study on Metal Ion Solvation
Universitat de València
- Quantum Chemistry of the Excited State in Biomolecules (read more...)
- Computer Simulation of Chemical Processes, including Enzyme Catalysis, in Solution (read more...)
- Theoretical study of the structural, optical and electronic properties of polyconjugated systems for molecular materials. (read more...)
- Development and implementation of quantum chemical methods based on Cholesky decomposition and theoretical determination of nano-system molecular properties. (read more...)
- Atmospheric Chemistry: Theoretical studies on reaction mechanisms (read more...)
Universidad de Valladolid
- Computational study of reactions relevant in atmospheric chemistry. Reactions of atoms with halocarbon molecules
- Structure and molecular bonding in heteroatom-doped carbon clusters
- Theoretical studies of interstellar molecules and reactions
Universidad de Vigo
- Advanced Analysis of the Electronic Structure by the AIM and NBO methods.
- Theoretical Study of Chemical Compounds and Reactions of Interest in the Chemistry of Interstellar and the Earth’s atmospheres.
- Computation of potential energy surfaces and their application to the study of reactions in condensed phases.