Research
Solvation Models
Photophysics and Photochemistry of DNA nucleobases
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution, J. Chem. Phys. 125 (2006), 054103
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution, J. Chem. Phys. 126 (2007), 084509
Computing the absorption and emission spectra of 5-methylcytidine in different solvents: A test-case for different solvation models, Journal of Chemical Theory and Computation 12 (2016), 4430
Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases. Chemical Reviews, 116 (2016) 3540-3593
Excited State Pathways Leading to Formation of Adenine Dimers, J. Phys. Chem. Lett, 7 (2016) 2020–2023
Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6–4 Thymine–Thymine Photodimerization in a DNA Duplex, Chemistry-A European Journal 23,(2017), 15177-15188
Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations Journal of the American Chemical Society 139 (2017), 10561-10568
Computing Electronic Spectra in solution
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation Journal of chemical theory and
computation 9 (2013), 2072-2082
Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach Physical Chemistry Chemical Physics 13 (2011),17007-17012
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution Accounts of chemical research 41 (5), 605-616
Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
Angewandte Chemie 119 (3), 409-412
