Theoretical and computational physics of matter, with emphasis on ab-initio studies of biological molecules and molecules interacting with surfaces. Specific topics include:
1 Capabilities, limits and extensions of solid-state computational tools to study biomolecules appealing for electronic applications. The investigated biomolecules are: (i) natural and modified nucleic acids; (ii) copper metalloproteins; (iii) model b-sheet peptides on solid surfaces in a wet environment.
2 Theory of charge mobility in biomolecules: links between the solid-state-like charge transport through extended orbitals and the charge transfer between localized molecular sites (Marcus-Hush-Jortner Theory).
3 Methodological development to compute electron transfer rates in biomolecular systems within density functional theory. Application to: (i) electron exchange between two electron transfer proteins in an azurin dimer; (ii) hole exchange between two adjacent planes in stacked dimers of DNA and xDNA with different sequences.
4 Use of molecular dynamics simulations to sample the conformational effects on the electronic and optical properties of biological molecules. Application to DNA duplexes, triplexes, tetraplexes and duplexes with non-natural bases.
5 Role of the solvent in the electronic structure and charge properties of DNAs and proteins. Investigation of a continuum solvent and discrete coordination water molecules.
6 Optical absorption and circular dichroism of chiral molecules including natural and modified DNAs.
7 DFT-based parametrization of classical force fields for modified nucleobases and for protein-surface and DNA-surface interaction.
8 DFT studies of the adsorption of organic molecules and biomolecules on metal surfaces, with aromatic and alkylic molecules, in the diluted coverage range and in the range of self-assembled-monolayers: nucleobases/Au(111), amino-acids/Au(111), methanethiol/Au(111), pentacene/Cu(100), mercaptobenzoxazole/Cu(100), DPDI/Cu(111). Different regimes of molecule-metal hybridization from chemisorption to weak interaction.
9 Molecular dynamics simulations of protein-binding DNA oligomers and of protein-DNA bound complexes.
10 Electronic structure of organic and inorganic polymers that can serve as new nanowires for electronic applications. Free-standing polymers, interfaces with metal surfaces, and junctions with two metal electrodes. Current investigations are devoted to specific polymers MMX (metal-metal-halogen chains that coordinate various lateral organic groups) and MoSI compounds.
11 Methodological development to address excited-state transport mechanisms, as well as dispersion interactions for a suitable description of molecule-molecule and molecule-inorganic coupling.
12 Ab-initio theory and empirical modeling of the structure, electronic properties and optical excitations of hybrid metal/semiconductor interfaces and nanoparticles (nano-dumbbells).
13 Impact of quantum computation on nanosciences spanning chemistry, materials science, physics and biology.
