Artur Nenov

Associate Professor

Department of Industrial Chemistry "Toso Montanari"

Academic discipline: CHIM/02 Physical Chemistry

Research

Keywords: multiconfigurational wavefunction methods, CASSCF/CASPT2, photochemistry, conical intersections, transient spectroscopy, 2D electronic spectroscopy, non-adiabatic mixed quantum-classical dynamics simulations, DNA/RNA photophysics, molecular switches, QM/MM, quantum chemistry

development and application of ab initio techniques for simulating nonlinear electronic spectroscopy (transient pump-probe and two-dimensional spectroscopy) in the Visible, Ultraviolet and X-ray
formulation of novel computational strategies at multiconfigurational wavefunction level (CASSCF/CASPT2) for the accurate computation of the excited state manifold
development and application of techiques for non-adiabatic mixed quantum-classical dynamics simulations at multiconfigurational wavefunction level in vacuo and in condensed phase
strategies for the prediction and accelerated optimization of conical intersection seams
investigation of the role of external stimuli (e.g. electric field) and chemical functionalization on the electronic structure and photoreactivity of photoactive compounds
photo-physics and photo-chemistry of DNA and RNA nucleobases through static calculations (potential energy surfaces) and molecular dynamics simulations
photo-physics and photo-chemistry of natural and artificial molecular switches through static calculations (potential energy surfaces) and molecular dynamics simulations
code development: COBRAMM (a software interfacing widely known commercial and academic software for ground and excited state molecular modeling), SPECTRON (a code for nonlinear spectroscopy simulation), MOLCAS (a code for quantum mechanical calculations)

Artur Nenov

Research

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