Doctoral Programme in Theoretical Chemistry and Computational Modelling
3156 Theoretical Chemistry and Computing Modelling
- Ion-molecule reactions in the gas
- Modelling of reactions on surfaces and photovoltaic systems
- Dynamic fragmentation of clusters and molecules
- Ionization and dissociation of molecules by ultra-short laser pulses
- Structure and spectroscopy of materials doped with impurities of heavy elements
- Quasi-classical and quantum dynamics of chemical reactions and Photo-dissociation processes
- Quantum control with ultra-intense fields and attosecond dynamics with wave packets
- Computer simulation of liquids
- Simplified models for studying the structure and dynamics of proteins
- Electronic structure and reactivity of the ground states and excited states of organic molecules
- Theoretical study of crystals and surfaces
- Theoretical study of biomolecules
- Theoretical study of magnetism in molecular crystals
- Computational modelling and simulation of ion and neutral clusters of average size
- Theoretical study of the dynamics of atmospheric reactions and complex systems
- Bio-physical chemistry of macromolecules and colloids
- Interactions between proteins and docking
- Jahn Teller Instabilities and pseudo Jahn Teller in materials
- Development of methods of simulation from the first principles
- Evolution of excited states in solution
- Effect of solvent on the kinetics and thermodynamics of chemical reactions and in the spectrum of biological molecules of biological interest
- Study of the inhibition of the ALE and AGE formation
- Theoretical study of chemical reactivity in condensed mediums, dissolution and proteins
- Design of enzymatic inhibitors and new biological catalysts
- Theoretical study of nanostructures
- Theoretical study of vibrational spectra of polyatomic molecules
- Lasers and photochemical processes
- Excited state dynamics of molecules in solution
- Organometallic Theoretical Chemistry
- Simulation of matrix metalloproteases
- Theory of chemical bonding in the real space
- Thermodynamics and kinetics of phase transitions in materials Material at high pressure
- Incorporation of transition metals in sandwich type compounds
- Developments in theory of the functional of natural orbitals
- Biocompatibility of passivated semiconductor clusters
- Electronic structure in quantum dots
- Coulomb explosions in induced clusters by ultra-intense pulse laser
- Theoretical study of solids, surfaces and catalysis
- Molecular structure and reactivity
- Theoretical study of the state of solvation
- Quantum Chemistry of the excited state and theoretical photobiology
- Simulation of chemical processes in solutions and enzymatic mediums
- Theoretical characterisation of electroactive molecular materials
- Methodological developments for electronic structure calculations and molecular modelling
- Development of high-precision methods and of analysis of electronic structure in Quantum Chemistry
- Theoretical study of molecular interactions and chemical reactions of astrophysical, atmospheric and biological interest
