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 (DFT and tight-binding) 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 duplex and quadruplex DNA, as well as chemically modified DNA, 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), DPDI/Cu(111), mercaptobenzoxazole/Cu(100), and others. 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.
Many of these activities include direct collaboration with experimental groups for guidance and interpretation.
For details oof ongoing projects, see the Research page.