Development of theoretical models and scientific software for molecular property calculations -- both highly correlated electronic structure methods, in particular based on a Coupled Cluster (CC) ansatz, and computationally cheaper approaches, with emphasis on linear-scaling approaches within
time-dependent Density-Functional Theory (TDDFT) -- and their applications within a broad range of contexts related to modern spectroscopic experiments.
I have especially made seminal contributions to:
• Development of new coupled cluster methodologies to compute core-level spectra (core-valence separation, near-edge absorption fine structure,
core-ionization potentials and photoelectron spectra), and UV photoionization cross section profiles
• Development of Damped Response Theory, especially for the coupled cluster wave-function ansatz
• Development of (gauge-invariant) response-based CC and TDDFT approaches for Magnetic Circular Dichroism, Nuclear Spin Circular Dichroism, Magneto-Chiral Circular Dichroism, Circular Polarized Phoshorescence, Vibrational Circular Dichroism, Raman Scattering, Jones Birefringence