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Tolga Karsili, Ph.D.

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.

Professional Appointments:

  • 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.

Research Interests:

We are interested in developing and applying computational methods for modelling the chemical and physical properties of molecular systems, at both the single-molecule level and in bulk complex environments.

Specific areas of interest are:

1. Photochemistry and Photobiology

We are interested in exploring the excited state reactivity 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. Such processes are important from a biological and industrial perspective.

Recent studies have focused on:

  • Understanding Energy Transfer Processes in Biological Chromophores
  • Developing (Photo)Redox-Active Systems for Effective and Targetted Cancer Therapy.
  • Modified Natural Sunscreens for Potential Alternatives in Commericial Products.

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. Recently we have focussed on developing robust computational methods for exploring the early-time chemistry associated with atmospheric new particle formation, as well as heterogeneous reactions at aerosol surfaces. We are particularly interested in how the short-lived intermediates mediate cloud activation and/or modulate their optical properties. Such research is of great topical importance as climate change is one of the most significant societal challenges.

3. Environmental and Marine 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 oceans. 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 its various components. We are particularly interested in how excitation wavelength and local chemical environment effects the evolving photochemistry.

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 alternatives. Recent studies have focussed on prosthetic contact lenses and prosthodontics.

Recent Publications

  1. Eleanor J. Stelz-Sullivan, B. Marchetti, T. N. V. Karsili, Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education, Education Sciences, 2022, 12, 252.
  2. J. McCoy, C. F. Frey III, S. J. Leger, M. F. Vansco, B. Marchetti, T. N. V. Karsili, Modeling the electronic absorption spectra and photolysis rates of methyl vinyl ketone oxide and methacrolein oxide, Journal of Physical Chemistry A, 2022, 126, 485-496.
  3. 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, 2022, 24, 532-540.
  4. Y. Guan, X. Zhang, Y. Zhang, T. N. V. Karsili, M. Fan, Y. Liu, B. Marchetti, X-D. Zhou, Achieving high selectivity towards electro-conversion of CO2 using In-doped Bi derived from metal-organic frameworks, Journal of Colloid and Interface Science, 2022, 612, 235-245.
  5. 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, 168, 124508.
  6. 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 singlet pipi* State: The Role of Singlet and Triplet States, Photochemistry and Photobiology, 2021, Accepted, DOI: 10.1111/php.13560.
  7. 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-e ciency CO2 conversion: structure, performance, and perspectives, Journal of Materials Chemistry A, 2021, 9, 22710-22728.
  8. 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.

For a full list of publications click here.