Various stuff (pdf and postcript versions of published and unpublished material, slide-presentations, figures and so on) is available by clicking on the links below. Actually, most of the links are broken. Come back later.
Phase transitions:
- Transition path sampling simulations of the nucleation process in the water to ice phase
transition and role of antifreezing agents [more]
Molecular machines and devices:
- Ab-initio calculations and molecular dynamics simulations of rotaxanes and [2]catenane-based molecular machines [more]
- Electronic and conducting properties of solid-state devices based on artificial molecular machines [more]
Nanostructured materials:
- Confined crystal growth by encapsulation in carbon nanotubes [more]
- Aromaticity and delocalization in carbon nanotubes [more]
- Density functional theory investigations on the functionalization of carbon nanotubes with
transition metal complexes [more]
- Ab-initio (both DFT and post-Hartree-Fock) investigations on the interaction of carbon nanotubes with
small molecules for the development of efficient nanostructured gas detectors [more]
- Ab-initio investigations on the functionalization of carbon nanotubes with conjugated polymers in order
to obtain nanostructured photovoltaic devices [more]
- Ab-initio investigations on the role of defects in the functionalization process of carbon nanotubes [more]
High-performance computational chemistry:
- The chemgrid project: chemistry-oriented computational grid as a part of the grid.it project [more]
Older research topics:
Band structure and density functional calculations on titanoxanes [more]
Ab-initio molecular dynamics simulations of solvation properties of alkali metals in water [more]
Theoretical investigations on the electronic properties of conductive polymers [more]
Development and porting of ab-initio computational kernels for potential energy surface calculations [more]
Development of graphical interfaces for ab-initio chemistry codes [more]
The PQE2000 project: development of a multi-purpose high-performance computing platform and programming paradigm [more]
Molecular dynamics simulations of the implosion process in hydrogenated palladium lattices [more]
Theoretical investigations on dinitrogen activation [more]
Other stuff:
- My PhD thesis is available here
- My Master thesis is available here
- My Diploma thesis is available here
- Scientific visualization [more]
- Miscellaneous software [more]