François Aguillon, Dominique Teillet-Billy, Christian Kubach, Nathalie Rougeau, Victor Sidis, and Muriel Sizun  -  We all are working on interaction of hydrogen atoms on surfaces to modelize the formation of the molecule on dust in the interstellar medium.

Carmen Barrientos, Antonio Largo, and Pilar Redondo  -  Our group is interested in the study of possible interstellar molecules (mainly containing second-row elements). In particular we are now involved in the study of binary carbon compounds containing metals (Ca, Al, Mg, ...). Another focus of interest is the theoretical study of ion-molecule and radical-radical processes of astrochemical and/or atmospheric significance. For example, we are interested in chemical reactions leading to precursors of CnX compounds (C2Si, C3Si, C2P, ...).

Ryan Bettens  -  I'm interested in accurately predicting rate coefficients important for the gas-phase formation of molecules in the interstellar medium. We're also working on better relating model predictions of abundances in dust clouds to radio astronomical observations. Modelling the chemistry of dark clouds and clouds in star forming regions is also of interest to us. We use microwave spectroscopy to measure possible interstellar and circumstellar molecular candidates, and try to use theory to accurately predict spectra of these system as well.

Alexandre Faure  -  My research is concerned with the theoretical study of molecular collisions relevant mainly to interstellar environments. I develop classical trajectory codes to investigate both reactive (e.g. radical-neutral reactions) and inelastic (e.g. vibrational relaxation) processes. I also calculate quantum rate coefficients for inelastic molecule-molecule and electron-molecule collisions. Systems recently studied include water, H3+ and HC3N. I am also interested in solid phase chemistry relevant to star forming regions.

Nir Goldman  -  My research interests involve the simulation of chemical systems under extreme conditions. Currently I have been using first principles Molecular Dynamics techniques to study the molecular to non-molecular transition induced by conditions found within giant planets, i. e., very high pressure and temperature. My desire is to connect my research to experiments, particularly Diamond Anvil Cell spectra measurements, as much as possible. Recent results include the characterization of superionic water and redefining its phase boundary, and the discovery of a superionic phase of HF.

Ji-Lai Li  -  Our research group studies the kinetics of gas phase reactions by theoretical methodology. The systems studied are mostly reactions of neutral open-shell molecules, i.e. atomic radicals and unsaturated hydrocarbons. Using the most sophisticated ab-initio methods of quantum chemistry I study atomic radical-molecule as well as molecule-molecule reaction processes by building the potential energy surfaces of the ground involved in the corresponding mechanisms.

Margot Mandy  -  Interstellar hydrogen, quantum and classical calculations of state-to-state energy transfer and dissociation, reaction dynamics, master equation calculation.

Alexander Mebel  -  The major research directions in my group include ab initio/RRKM calculations of potential energy surfaces, reaction rate constants, and product branching ratios for the reactions of carbon atoms, dicarbon and tricarbon molecules with unsaturated hydrocarbons relevant to the formation of resonance-stabilized hydrocarbon radicals and aromatic hydrocarbons; photodissociation mechanisms of aromatic molecules; the studies of reaction mechanisms and kinetics of PAH formation and growth; and the studies of reactions of oxygen atoms relevant to atmospheric chemistry.

Yoshihiro Osamura  -  I have been studying the chemical reaction mechanisms of organic molecules in terms of ab initio molecular orbital theory. The formation mechanism of interstellar molecules is special interest for recent years in my research field. The calculation of potential energy surfaces reveals that not only ion-molecule reactions but also neutral-neutral reactions can be possible to yield various kind of carbon-chain molecules in interstellar conditions. I have been collaborating with the experimental research groups to confirm whether the proposed reaction mechanisms are feasible in interstellar space, e.g., cyanopolyyne species, sulfur-containing molecules, silicon- or germanium-containing molecules, etc.

Josef Peeters and Luc Vereecken  -  Our research group studies the kinetics of elementary reactions both by experimental and theoretical methodologies. The systems studied are mostly reactions of neutral open-shell molecules, i.e. radicals and carbenes, with a wide range of closed- and open-shell coreactants. For experiments we use predominantly a PLP-LIF methodology; recent systems studied include a wide range of C2H reactions with molecules such as C2H2, H2O, NO, H2, NH3, etc. Theoretical methodologies are based on quantum chemical characterizations of the potential energy surface, followed by the application of statistical-kinetic rate theories (TST, RRKM-ME). The reactions studied are usually related to the growth of carbon-bearing molecules, such as phenyl radical with C3Hx species or CN-radical or oxygen atom addition reactions on unsaturated hydrocarbons.

Simon Petrie  -  Much of my research over the past decade has concerned main-group metal-containing molecules and their molecular ions, with reference to C-rich circumstellar envelopes (where metal-containing molecules are seen) and cold dense interstellar clouds (where, it seems, they're not). I've more recently also investigated several aspects of meteorogenic metal-ion chemistry in the atmospheres of Earth and Titan. These studies all involve high-level quantum chemical calculations (often using my own metal-oriented variant of G2 theory, called CP-dG2thaw). I'm also interested in 'organic' gas-phase reactions, both ion/molecule and radical/ neutral, of relevance to IS clouds and planetary atmospheres.

Gregory Smith  -  My interests and active research right now could best be described as using kinetics rate theories to parameterize and predict rate constants at very low pressures and temperatures. These are mostly hydrocarbon systems, with some nitrogen, relevant to the controlling photochemistry of the outer planets and moons. I have also done some model sensititity analysis to identify these reactions.

Dahbia Talbi  -  At present, my research is devoted to the understanding of the gas-phase chemistry of the interstellar medium and of the circumstellar envelopes. Using the most sophisticated ab-initio methods of quantum chemistry I study neutral-neutral and ion-neutral reactions as well as electronic dissociative recombination and radiative association processes by building the potential energy surfaces of the ground and excited states involved in the corresponding mechanisms. Rate constants are calculated in collaboration using different approaches depending of the reactions.

Jonathan Tennyson  -  My group calculates spectra of molecules of astronomical interest with particular (but by no means exclusive) emphasis on high temperature spectra for use in constructing stellar opacities for cool stars. Systems studied include water, H3+, HCN (and HNC), HeH+. We also perform stellar models, at the moment concentrating on metal poor dwarf stars, and spectral analysis, at the moment V838Mon and data from the Deep Impact event. We use similar calculations to compute temperature dependent partition functions and have used similar approaches to look at fractionation effects. We calculate cross sections for electron collision processes with neutral and ionised astronomical species with particular emphasis on rotational excitation cross sections.

Laurent Wiesenfeld  -  We have two main themes in progress nowadays. One theme is the theory of transition states, that I applied mainly to dynamical system theory, chemical reactive scatering and inelastic scattering. In order to do so, we mainly deal with classical and semi-classical formalisms. The second theme deals with ro-vibrational excitation of molecules of astrophysical interest, with a current focus of the HCnN family of linear molecules, as well as H2O. Calculations are performed on home-made high precision ab initio potential energy surfaces, with quantum or quasi-classical dynamical codes.

David Woon  -  My research has two focuses, reactions and properties of molecules in icy grain mantles and gas-phase chemistry relevant to organic particulate growth in Titan's atmosphere. We treat ices using a combination of explicit water molecules and bulk solvent effects modeled with a dielectric continuum. The Titan chemistry project involves reactions between radicals (such as C2H and CN) and unsaturated hydrocarbons (acetylene, ethylene, etc.), which generally have no barriers in their entrance channels and have quite a few accessible isomers on their potential energy surfaces.