Assistant Professor of Chemistry
Montgomery Hall, Room 131
P.O. Box 43700
Lafayette, LA 70504
- 2014: Ph.D. Chemistry, University of Bristol, Bristol, UK. Advisor: Prof. Michael Ashfold FRS. Experimental gas phase photodissociation dynamics.
- 2010: M.Sci. Chemistry with Honors, University of Birmingham, UK.
- 2018 – present: Assistant Professor of Chemistry, University of Louisiana at Lafayette, LA
- 2016 – 2018: Post-doctoral research associate, Computational and Theoretical Chemistry, Temple University, PA, USA.
- 2014 – 2016: Post-doctoral research associate, Chair for Theoretical Chemistry, Technical University of Munich, Munich, Germany.
We are primarily interested in applying computational methods to explore excited-state properties, at both the single-molecule level and in bulk complex environments. We are also interested in developing computational methods, primarily for: coupling quantum and classical methods, simulating absorption and emission spectra in complex environments and modelling metastable electronic states of molecules.
Specific areas of interest are:
Photochemistry and Photobiology
We are interested in computing the electronically excited states of (bio)organic molecules in both the gas phase and in complex bulk environments. In particular, we are interested in the mechanisms of organic photocatalysis and the photostability of biological systems (e.g. DNA and Melanins) – i.e. the ways in which such systems cope with electronic excitation and rapidly dissipate the excess energy and reform the original starting structures in the electronic ground state – with little or no detriment.
Recent studies have focused on:
- Developing (photo)redox-active molecules that encourage DNA damage in more effective cancer therapy.
- Understanding the chemistry of molecular constituents in commercial sunscreens and developing more efficient alternatives.
- Developing fluorescent supramolecular probes for DNA-biodiagnostics.
Surface-assisted photodissociation and photocatalysis
Molecular bond dissociations comprise the important first steps in many chemical reactions. The dissociation of water, for example, represents an important reaction for forming H2 – which is can be used as a clean and renewable fuel. Such dissociations are however highly endoergic and thus incur a large energy cost. Visible light-activated surfaces can provide a route to improving the viability of such dissociations – improving overall production yields. A major drive of the group is modeling the photochemistry of molecules adsorbed onto metallic and non-metallic surfaces. In particular, we are interested in the judicious design of novel photocatalysts that improve photodissociation yields. We use a variety of methods, including mixed QM/MM methods, Monte Carlo simulations and Surface Hopping.
Optical properties of field-activated molecules and aggregates
Recent interest has centered on the activation of electronically excited systems with electric-fields. We develop computational methods that characterize the optical properties of field-activated single molecules and aggregates. Applications range from electrochemical catalysis to designing molecular constituents for applications in optical light-emitting diodes.
Electron-induced reactions are important in a myriad of chemical and biological processes (including human physiology, cosmology and medicine). Electron attachment to a closed-shell molecule usually represents a net thermodynamic destabilization, leading to a metastable state in which the electron is loosely bound via the molecular dipole. As such, computations of such states are non-trivial and require some modification to the foundations of modern electronic structure theory. In our group, we are interested in modifying mainstream electronic structure theory (via the development of complex Hamiltonian methods) in order to compute the detailed reaction paths associated with a given electron-induced reaction. Of particular interest is the way in which low energy electrons damage biological molecules (e.g. nucleic acids) and the role of electron-induced reactions in the formation of prebiotic molecules.
P. R. Alburquerque, R. Ramachandran, T. Junk and T. N. V. Karsili, Hydrogen-Deuterium Exchange in Basic Near-Critical and Supercritical Media: An Experimental and Theoretical study, J. Phys. Chem. A, 2020, submitted.
T. N. V. Karsili and B. Marchetti, Oxidative Addition of singlet oxygen to model building-blocks of the Aerucyclamide A Peptide: A first principles approach, J. Phys. Chem. A., 2020, 124, 498-504.
M. Thodika, M. A. Fennimore, T. N. V. Karsili, S. Matsika, Comparative study of methodologies for calculating metastable states of small to medium-sized molecules, J. Chem. Phys., 2019, 151, 244104.
- F. A. Mautner, P. Jantscher, R. Fischer, A. Torvisco, R. Vicente, T. N. V. Karsili, S. S. Massoud, Structure, DFT Calculations and Magnetic Characterization of Coordination Polymers of Bridged Dicyanamido-metal(II) Complexes, Magnetochemistry, 2019, 5, 41