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:
1. Photochemistry, Photocatalysis 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.
2. Atmospheric Chemistry
We are interested in the ways in which anthropogenic and biogenic volatile organic compounds interact with tropospherically relevant gas molecules (e.g. O2, O3, NOX, SO2 etc.). We are particularly interested in how the nascent products undergo unimolecular, bimolecular or solar-UV-induced decay.
3. Environmental and Coastal Chemistry
Dissolved organic matter (DOM) is a highly composite mixture of organic materials found in water environments. They mostly derive from the decay of organic tissues. DOM has vital importance for recycling of essential nutrients as well as participating in the transport and reactivity of many organic components dissolved in rivers, basins and sea waters. An important sub-set of such reactions include the production of extremely reactive intermediates (e.g. singlet oxygen and hydroxyl radicals) following absorption of UV-Vis light on ocean surfaces and estuarian waters. In collaboration with Dr. Barbara Marchetti, we aim at investigating the photochemical and photophysical processes involved in the photoexcitation of DOM and/or its various components in pure water and saline solutions, including their dependence on the irradiation wavelengths and chemical environment on the photochemistry of DOM.
4. Microscale Modeling of Biomaterials
We are interested in using and developing Plane-Wave Density Functional Theory methods, in order to study the mechanical and optical properties of biomaterials. The overarching aim is to understand how composition and structure impacts the specific functions of a given biomaterial - in an attempt to develop more diverse and versatile alternative. Recent studies have focussed on prosthetic contact lenses and prosthodontics.
5. Asymmetric Catalysis
In collaboration with Professor Radhey Srivastava, we are interested in theoretically modeling the mechanisms of asymmetric catalysis of industrially and medicinally important systems. The industrially relevant systems are driven by the development of novel catalysts for the deoxygenation and dehydrogenation of polyols into ethenes - for biomass energy conversion. Medicinally, we have focussed our attention on the mechanistic development of catalysts for the asymmetric amination of drug precursors.
Y. Zhang, W. Wang, Y. Wang, N. Xu, G. Tian, T. N. V. Karsili, J. Yang, X-D. Zhou, Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr1-xLnx)2NiO4 (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study, Journal of The Electrochemical Society, 2021, accepted.
B. Marchetti, V. J. Esposito, R. E. Bush, T. N. V. Karsili, The States That Hide in the Shadows: The Potential Role of Conical Intersections in the Ground State Unimolecular Decay of Criegee Intermediates, Physical Chemistry Chemical Physics, 2021, accepted.
V. J. Esposito, O. Werba, S. A. Bush, B. Marchetti, T. N. V. Karsili, Insights into the Ultrafast Dynamics of CH2OO and CH3CHOO Following Excitation to the Bright pi-pi* State: The Role of Singlet and Triplet States, Photochemistry and Photobiology, 2021, Accepted, DOI: 10.1111/php.13560.
X. Wang, M. Fan, Y. Guan, Y. Liu, M. Liu, T. N. V. Karsili, J. Yi , X-D Zhou, J. Zhang, MOF-based electrocatalysts for high-efficiency CO2 conversion: structure, performance, and perspectives, Journal of Materials Chemistry A, 2021, 9, 22710-22728.
G. Wang, T. Liu, A. Caracciolo, M. F. Vansco, N. Trongsiriwat, P. Walsh, B. Marchetti, T. N. V. Karsili, and M. I. Lester, Photodissociation Dynamics of Methyl Vinyl Ketone Oxide: A four-carbon unsaturated Criegee intermediate from isoprene ozonolysis, Journal of Chemical Physics, 2021, 155, 174305.
V. J. Esposito, T. Liu, G. Wang, A. Caracciolo, M. F. Vansco, B. Marchetti; T. N. V. Karsili, M. I. Lester, Photodissociation Dynamics of CH2OO on Multiple Potential Energy Surfaces: Experiment and Theory, Journal of Physical Chemistry A, 2021, 125, 30, 6571–6579.
J. C. McCoy, B. Marchetti and T. N. V. Karsili, A Simple and Efficient Method for Simulating the Electronic Absorption Spectra of Criegee Intermediates: Benchmarking on CH2OO and CH3CHOO, Journal of Physical Chemistry A, 2021, 125, 19, 4089.
- V. C. Frederick, T. A. Ashy, B. Marchetti, M. N. R. Ashfold and T. N. V. Karsili, Photoprotective Properties of Eumelanin: Computational Insights into the Photophysics of a Catechol:Quinone Heterodimer Model System, Photochemistry, 2021, 1, 26.