Danmarks Tekniske Universitet
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BELGIUMAntwerp (Van Alsenoy) Large systems, organic semiconductors, organic molecules in the crystal phase, oligomers for electronic and optical devices, chalcogen-nitrogen compounds.
Atomic spectroscopy (electron affinities, lifetimes, hyperfine structures, isotope shifts). Dynamics of excited electronic and vibrational states. Role played by electron correlation, relativistic effects, vibrational anharmonicity, vibronic coupling, intra-molecular interactions in spectroscopy and chemical reactivity.
Density Functional Theory : hard and soft acids and bases, spin-polarized DFT, zeolite catalysis, redox potentials, nanotechnology and nanotubes. Organic chemistry : Woodward-Hoffman rules, Biochemistry : redox properties of enzymes.Molecular chirality.
Green’s functions. Reactions in solvent. Heterogeneous catalysis in microporous materials. Electron magnetic resonance. Force field calculations on supramolecular systems. Liège (Remacle) Electronic, structural, dynamical, optical and transport properties of nanostructures and quantum dots. Dynamical control of excited states, ultrafast electronic dynamics, nanowires tethered between metallic electrodes. Molecular logic machines using controlled intra- and inter- molecular dynamics. Liège (Dive) Quantum biochemistry, drug design, enzymatic reactivity;Stationary and bifurcation points. Conformational flexibility in biological complexes.Electronic transfer in peptide cations.
Molecular interactions, supramolecular chemistry, molecular reorganization along a chemical reaction.
Surfaces and interfaces; Supramolecular organisation in the condensed phase; Charge and excitation transport; Charge generation and recombination processes
Structural, electric, optical, and magnetic properties of molecules, solids, and polymers. Electrical conductivity; Non-linear optical properties; Non-equilibrium processes
Laurent Bonnet Studies of reactive collisions by classical and statistical approaches Philippe Bopp Cédric Crespos Classical and Quantum dynamic methods Laurent Ducasse Electronic Structures of solids and agregats Alain Frisch Electronic Structures of solids and agregats, electronic and vibrational properties of molecules, nonlinear optic Philippe Halvick Dynamic Studies of reactive collisions Pascal Larregaray Dynamic Studies of reactive collisions Laure Lespade Vibrational properties of molecules Daniel Liotard Symmetry properties of electronic surfaces, fitting of surfaces for dynamic studies Jean-Claude Rayez Dynamics and Statistical studies of reactive collisions Jean-Christophe Soetens Classical Dynamics and Statistical studies Thierry Stoecklin Dynamic Studies of reactive collisions
Marie-Bernadette Lepetit Highly correlated systems, Wave based methods, Effective Hamiltonians Clermont-Ferrand Laboratoire de Thermodynamique et Interactions Moléculaires Agilio Padua Thermodynamical Properties of fluids, quantum calculations, classical simulations Dunkerque Boris Zhilinskii Quantum excited systems, Quantum-classical correspondance, Efective Hamiltonian Dimitri Sadovskii Hamiltonian dynamical systems with symmetry properties.
Marie-Pierre Gaigeot Molecular and quantum dynamics, TD- TDDT of molecules in gas phase and in solution Richard Spezia Quantum and CPMD studies of molecules and biomolecules.
Mark Casida Development in DFT methodology Anne Milet Quantum and CPMD studies of reactivity for inorganic systems
Pascale Maldivi Electronic structures of actinides complexes Lille Jean-Francois Paul DFT studies of catalytic process Brigitte Pouilly Quantum mechanical studies of reactive processes Valérie Valet Relativistic effects, actinides complexes Lyon Institut de Chimie de Lyon Université Claude Bernard Henri Chermette Developments and applications of DFT ENS-Lyon Marie-Laure Bocquet Molecules on Surfaces and catalysis with periodic methods Sergei Bortsch Magnetic species with DFT studies Francoise Delbecq Molecules on Surfaces and catalysis with DFT molecular and periodic methods Paul Fleurat-Lessard Electronic structures of molecules with mostly wave based methods Boris Leguenic Electronic structures of inorganic molecules Magnetic species David Loffreda Molecules on Surfaces and catalysis with DFT molecular and periodic methods Vincent Robert Electronic structures of inorganic molecules, magnetic species Philippe Sautet Molecules on surfaces and Catalysis via quantum methods (periodic, quantum dynamic and statistic approaches) Wei Dong Molecules on Surfaces with statistical approaches Institut Français du Petrole Hervé Toulhoat Condensed matter via quantum and classical dynamic approaches Marne la Vallée Gilberte Chambaud Electronic structures of small molecules related to dynamic properties and spectroscopy Celine Leonard Global potential energy surfaces for ground and excited electronic states of molecules Marius Lewerenz Dynamic studies and molecular interactions Majdi Hochlaf Electronic structures of small molecules related to dynamic properties and spectroscopy Pavel Rosmus Electronic structures of small molecules related to dynamic properties and spectroscopy Marseille Alain Allouche Quantum dynamics for molecules on surfaces G.-H Jeung Quantum studies of molecules Pascal Boulet Monte-Carlo and CPMD studies of molecules on surfaces Nicolas Ferré QM/MM development and application to molecules Yves Ferro Quantum dynamics for molecules on surfaces Stephane Humbel VB Analysis of molecules and reactivity Sabine Morisset Quantum dynamics for molecules on surfaces Montpellier Institut Charles Gerhardt Dorothée Berthomieu Reactivity of molecules in porous materials and zeolithes. Eric Clot Reactivity of transition metal containing molecules with DFT and QM/MM methods Benoit Coasne Statistical methods of materials Marie-Liesse Doublet Quantum studies of materials, Periodic methods, Lithium batteries Odile Eisenstein Reactivity of transition metal containing molecules with DFT and QM/MM methods Fabien Gatti IR spectroscopy and intramolecular energy redistribution, MCTDH method, quantum mechanical operators in curvilinear coordinates Annick Goursot DFT methods, Multi scale methods of biological systems Jean-Sebastien Filhol Quantum studies of electrochemical properties of molecules on surface Christophe Iung IR spectroscopy and intramolecular energy redistribution Claude Leforestier Quantum Dynamic methods, water dimmer Frédéric Lemoigno Quantum studies of materials Guillaume Maurin Statistical methods of materials Tzonka Mineva DFT methods for catalysis and biomolecular systems Gérard Parlant Quantum dynamics with Bohmian trajectories Christophe Raynaud Quantum and CPMD studies of inorganic systems. Wave function based methods Institut of Physics Dabhia Talbi Molecules of astrochemical and astrophysical interest Nancy Janos Angyan DFT studies of materials, Development of short and long range interaction in DFT Xavier Assfeld Quantum and Statistical approach of molecules and biomolecules, enzymatic reactions Christophe Chipot Dynamic of Molecules of biological interest Manuel Ruiz Lopez Methods QM/MM, Methodology of solvation Bernard Maigret Dynamic studies of biological molecules Jean-Louis Rivail Methods QM/MM, Methodology of solvation
Florent Boucher Modelisation of structures and electronic properties of materials (DFT, LDA + U) Pascal Gressier Modelisation of structures and electronic properties of materials (DFT, LDA + U) Guy Ouvrard Modelisation of structures and electronic properties of materials (DFT, LDA + U) Nice Antonczak Anton Quantum studies of molecules and biomolecules Patrick Cassam-Chenai Mathematical Methods in Quantum chemistry
Carine Clavagera Methodology of Force Field, Molecules of biological interest, vibrational properties Yves Jean Reactivity of organometallic species by DFT methods Gilles Frison Electronic Structures of Molecules Gilles Ohanessian Quantum studies of biomolecules in relation with mass spectrometry and infrared spectroscopic experiments
Roland Assaraf Quantum Monte Carlo method and development Jacqueline Berges Electronic properties of molecules Monica Calatayud Molecules on surface with periodic methods and clusters models, DFT and periodic DFT Hélène Gérard Quantum and CPMD studies of inorganic molecules and bio-inorganic molecules Paola Gori-Giorgi Methodology developments in DFT, short and long range interactions Alexis Markovits Molecules on surface with periodic methods and clusters models, DFT and periodic DFT Christian Minot Molecules on surface with periodic methods and clusters models, DFT and periodic DFT, analyze of bonding with ELF Olivier Parisel Quantum and CPMD studies of molecules and biomolecules, coordination of ions, relativistic effects on structure Françoise Pauzat Quantum studies of molecules and processes of atmospheric interest Jean-Philip Piquemal Development of polarization force field for biomolecules Peter Reinhardt Methodology of DFT Andreas Savin Methodology developments in DFT, short and long range interactions, methodology of ELF Bernard Silvi Development of interpretative tools of electronic structures ELF Julien Toulouse Development in DFT methodology, Quantum Monte Carlo, van der Waals systems François Volatron Structure and Electronic structures of molecules Laboratoire de Dynamique Interactions et Reactivité M. Esmail Alikahni Electronic properties of molecules Bruno Madebene Vibrational properties of molecules Sophie Rochut Electronic structures of species related to mass spectrometrie
Bertrand Guillot Theoretical representation of liquid, dynamic and Monte Carlo methods Aurélien Pereira Statistical representation of fluids Gilles Tarjus Theoretical studies of Thermodynamic properties of fluids Rodolphe Vuillemier Theoretical studies of elementary chemical events in liquid, short time dynamics and spectroscopy
Etienne Derat Quantum and QM/MM of inorganic and biochemical molecular species Laboratoire de Chimie Physique Matière et Rayonnement Alfred Maquet Quantum studies of molecules in intense fields Richard Taieb Quantum studies of molecules in intense fields
Jean Pierre Badiali Field theory for electrochemical processes Dung Tran Di Caprio Field theory for electrochemical processes
Pierre Turq Statistic studies of material and interfaces Laboratoire de Biochimie Quantique Philippe Derremaux Methodology development and studies on biomolecules Chantal Prevost Molecular dynamic for biomolecules Sophie Saquin-Mora Molecular dynamic for biomolecules Université Paris-7 Denis Diderot Laboratoire ITODYS (Interfaces, Traitements, Organisation et Dynamique des Systèmes) Florent Barbault Structures and physical properties of conjugated molecules, macromecules and complex systems François Maurel Structures and physical properties of conjugated molecules, macromecules and complex systems Aurélie Perrier Structures and physical properties of conjugated molecules, macromecules and complex systems Université of Médecine, Paris Saint Peres Noad Gresh Development of Sibfa (force field program including electrostatic and polarization effects) for biomolecules Ecole Nationale Supérieure de Chimie de Paris (ENSCP) Carlo Adamo Quantum studies of complex systems Lanthanides and actinide metals. Development in DFT Alain Fuchs Statistic methods of condensed Phases
Daniel Borgis Multi scale studies of macromolecules of biological interest, studies of evolution of nuclear waste on long term Irene Burghardt Quantum dynamics for large systems and environmental effects. James T Hynes Quantum studies of systems in solutions, biological media and on ice Damien Laage Quantum studies of systems in solution
Isabelle Demachy Quantum and quantum-classical approaches for simulations of photochemical processes in bio-molecules; Monte Carlo studies of hydrophobic materials Michèle Desouter-Leconte Quantum dynamics of excited electronic states, vibronic coupling Philippe Hiberty VB methodology, reactivity with VB analysis, aromaticity David Lauvergnat IR spectroscopy and optimal control of vibrational energy redistribution Bernard Lévy Electronic structures of molecules Philippe Maître Electronic properties of molecules and fragments in relation to mass spectrometry and IR spectroscopy Pascal Pernot Bayesien analysis, simulation and analysis of spectro-kinetic data. Pau Isabelle Baraille Material and surface science Didier Begue vibrational properties of molecules and clusters Alain Dargelos Electronic and Vibrational spectroscopies Danielle Gombeau Theoretical studies of Molecules on Surfaces Claude Pouchan Theoretical studies of vibrational properties of molecules and clusters Michel Rerat Electronic properties of solids
Gilles Frapper Electronic properties of molecules and solids Rennes 1 Institut de Chimie Jean-Yves Saillard DFT calculations of inorganic systems, molecular clusters and solids Jean-François Halet DFT calculations of inorganic systems, molecular clusters and solids Karine Costuas CPMD approach of structure and reactivity Abdou Boucekkine Studies of d and f transition metal complexes
Jean-Michel Launay Dynamic studies of Inelastic collisions Alexandra Viel Dynamics for photo-induced reactions
Jean-Pierre Dognon Electronic structures of molecular systems containing 5 f elements, wave based functions and DFT Toulouse Institut de recherche sur les systèmes atomiques et Moléculaires Complexes Laboratoire de Chimie et Physique Quantique Nadia Ben Amor Methodology in Quantum chemistry Fabienne Alary Excited states of molecules and bio-inorganic molecules Michel Caffarel Quantum Monte Carlo Martial Boggio Pasqua DFT and CPMD calculations Gérard Durand Methodology in Quantum chemistry Philippe Durand Methodology in Quantum chemistry –Effective pseudo potential Stefano Evangelesti Methodology in Quantum chemistry Nathalie Guilhéry: Methodology in Quantum chemistry Xavier Gadea Quantum studies of Clusters and agregats Jean-Louis Heully Relativistic methods. Effective Hamiltonians, Inorganic molecules Sophie Hoyau Methodology in Quantum chemistry Thierry Leininger Methodology in Quantum chemistry Colin Marsden Electronic structure of Inorganic molecules containing d and f (mostly) metals. Jean-Paul Malrieu Methodology in Quantum chemistry , Magnetic systems Daniel Maynau Methodology in Quantum chemistry, multi configurational methods Nicolas Suaud : Methodology in Quantum chemistry Fernand Spiegelman Clusters and Agregats, Jelium methodology Georges Trinquier Electronic structures of molecules
Alberto Beswick Dynamic studies of van der Waals systems Nadine Halberstadt Dynamic studies of van der Waals systems Didier Lemoine Dynamics of molecules on surfaces and agregats Bruno Lepetit Collision atom-molecules Christoph Meier Semi-classical approaches in dynamics Institut National des Sciences Appliquées Laboratoire de Chimie et de Physique des nano-objets Romuald Poteau Electronic structures of molecules. NMR signatures in molecules, Group pseudo potentials Laurent Maron Electronic structures of inorganic molecules containing d and f metals. Relativity effects. Reactivity, homogeneous catalysis of biopolymers. Franck Jolibois Calculations of NMR properties of biomolecules. Iann Gerber Periodic calculations of material sciences
Christine LePetit DFT studies of inorganic molecules Strasbourg Institut de Chimie Marc Bénard Electronic properties of large polymetallic clusters by DFT calculations Hélène Bolvin Magnetic molecular systems Chantal Daniel Photochemical process in inorganic species, quantum and dynamic approach Alain Dedieu Reactivity in organometallic complexes Roberto Macquart Molecular Dynamic studies of highly excited vibrational states Marie-Madeleine Rohmer Electronic properties of large polymetallic clusters by DFT calculations Trond Saue Relativistic effects with 2 and 4 components approach, weak forces Alexandre Warnek Computers and Chemistry (definition of descriptors for combinatorial chemistry) Georges Wipff Quantum and Quantum dynamic studies of ion coordination and biological systems, separation of nuclear waste |