The Nick Besley Award

2024 Winner: Kevin Carter-Fenk

The winner of the 2024 Nick Besley Award is Kevin Carter-Fenk. They are recognized for their valuable contributions to the Q-Chem quantum chemistry package, especially for developments in TD-DFT for X-ray spectroscopy and variationally stable delta-SCF methods for simulating ionization.

Kevin Carter-Fenk earned B.S. and Ph.D. degrees in Chemistry from The Ohio State University, where they worked under Prof. John Herbert on a dissertation entitled “Design and Implementation of Quantum Chemistry Methods for the Condensed Phase: Noncovalent Interactions at the Nanoscale and Excited States in Bulk Solution”. Highlights of their dissertation work include a non-electrostatic model of pi-stacking interactions, the state-targeted energy projection (STEP) algorithm for self-consistent optimization of excited state electron configurations, and density functional theory simulations of hydrated electron formation mechanisms in aqueous solution. Kevin then worked as a Ruth L. Kirschstein Postdoctoral Fellow in Prof. Martin Head-Gordon’s group at University of California, Berkeley on time-dependent density functional theory methods for core-level spectroscopy and size-consistent Brillouin-Wigner perturbation theories. Kevin has begun an independent career at the University of Pittsburgh at the rank of assistant professor, where they will investigate the photochemistry of transition metal complexes with an eye towards sustainable energy applications.

You can view Kevin's webinar presentation, "Electron-Affinity TDDFT: How Better Starting Points Beget Better Results in TDDFT Calculations of X-ray Absorption Spectra", here.

2023 Winner: Diptarka Hait

The winner of the 2023 Nick Besley Award is Diptarka Hait. Diptarka is recognized for his contributions to the development of orbital-optimized density functional theory for electronic excited states, and for insightful applications of new methods for core-electron spectroscopy in Q-Chem.

Diptarka Hait received his S.B. degree in Chemistry and Physics from MIT in 2016, where he carried out theoretical studies on the properties and dynamics of electronic excited states in the group of Prof. Troy Van Voorhis. He arrived at the University of California, Berkeley later that year for graduate studies, where he was advised by Prof. Martin Head-Gordon. In 2022, Diptarka received his PhD in Physical Chemistry for a thesis titled “A Density Functional Odyssey Beyond Ground State Energies”. He is currently a Stanford Science Fellow hosted by Prof. Todd Martinez, and is investigating computational photocatalysis. He remains interested in all areas of quantum chemistry, and their application to problems of interest to the experimental community.

You can view Diptarka's webinar presentation, "OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking," here.

2022 Winner: Florian Matz

The winner of the 2022 Nick Besley Award is Florian Matz for his work on modelling molecular Auger decay using complex-variable coupled-cluster theory. 

Florian graduated with a B.Sc. degree in Chemistry from the Leibniz University Hannover in 2018. In 2019, he continued his research with an internship at the University of Barcelona under the supervision of Prof. S. Alvarez where he studied the subject "Quantum chemical examination of the influence of substituents on the spin crossover temperature of manganocenes."  In 2021, he completed a second internship  at KU Leuven, Belgium, and competed his Master thesis, "Quantum chemical studies of electrochemical aryl-aryl coupling reactions in borate salts," under the supervision of Prof. J.-A. Becker and Prof. T.-C. Jagau.  He received his M.Sc in material and nanochemistry specialization from Leibniz University Hannover in 2021.  He is currently a post doc with the research group of Prof. T.-C. Jagau at KU Leuven where is is studying the subject "Theoretical treatment of Auger decay and related processes with non-Hermitian quantum chemistry."

Florian, together with his Ph.D. advisor Prof. Thomas-C Jagau, presented a completely novel computational protocol to evaluate Auger decay rates in atoms and molecules, based on Complex Basis Functions (CBF) method combined with coupled-cluster (CC) and equation-of-motion (EOM) wave functions. This new methodology comes with multiple practical advantages, including access to partial decay widths, high accuracy proved by comparison with reference experimental data, and applicability to larger molecules. Importantly, the work of Florian is very careful and detailed, with interesting insights into the physics of the problem, making it highly valuable for future applications by specialists and non-specialists alike. Given the generality and relative simplicity of the presented methodology in terms of computational setup, the results obtained by Florian should be considered as outstanding and highly beneficial for an ab initio modeling of Auger process and related phenomena.

Florian’s contribution largely builds on the Q-Chem robust infrastructure designed for complex-variable calculations to model metastable electronic states by means of non-Hermitian quantum mechanics. These are among the most unique methods which distinguish Q-Chem from other quantum-chemistry packages. Florian’s excellent contribution significantly broadens the scope of the applicability for these methods. It is particularly important that Florian’s work is concerned with the spectroscopic properties of core-vacant electronic states, which have been a subject of an increasing interest, driven by recent advances in laser technology in the X-ray regime.

You can view Florian's Besley Award presentation, "Theoretical Treatment of Auger Decay with Non-Hermitian Quantum Chemistry," here.