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This page is aimed at giving a little bit of infos about myself and my work. Feel free to contact me if you wish.
My research interests:
My main research interests focus on theoretical investigations on complex systems using computational chemistry methods. These methods include Hartree-Fock (HF) and post Hartree-Fock, like configuration interaction (CI), many-body perturbation theory, like Moeller-Plesset (MP), density functional theory (DFT) as well as semiempirical methods, like extended-Hueckel (eH). Moreover, my interests concern molecular dynamics (MD) simulations, in particular ab-initio molecular dynamics (Car-Parrinello) and force-field based molecular dynamics as well as hybrid quantum mechanics - molecular mechanics (QM/MM) methods. In some cases, recently developed techniques in the study of rare events, like transition path sampling or statistical methods, are also considered.
My final goal is the application of such computational schemes to the investigations of the properties of complex systems and materials, studying their electronic structure, catalytic properties, reaction mechanisms, dynamical behavior, and so on. Beside basic inorganic chemistry investigations (e.g. transition metal complexes), my research topics include nanostructured materials (e.g. functionalised carbon nanotubes) and molecular machines and devices (catenanes, rotaxanes, etc.). Recently, I'm also involved in computer simulations of phase transitions. Another topic of my research concerns development and implementation of efficient theoretical chemistry (mainly ab-initio) computer codes, particularly on high-performance computers. You can find more on the links below.
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Grants for short-term visits (4-12 weeks) are available within the HPC-Europa consortium for research projects in the field of computational material science and computational nanotechnology. The HPC-Europa consortium provides full support of travel and living expenses and grants computing time on high-performance infrastructures for the whole duration of the visit. Please contact me for applications and further information.
The workshop on Modeling of Carbon and Inorganic Nanotubes and Nanostructures will be held at the CECAM HQ, Lausanne, Switzerland, 13-15 May 2009. The workshop web site can be found here.