The Nick Besley Award

 

Prof. Nick Besley

Nick Besley

Prof. Nicholas Besley (born in 1972) obtained his BSc degree in Chemical Physics from the University of Sussex (UK) in 1994 and he completed his PhD in Theoretical Chemistry in the group of Prof. Peter Knowles at the University of Birmingham (UK) in 1997. His first postdoc was with Prof. Jonathan Hirst at the Scripps Institute (USA) and his second with Prof. Peter Gill at the University of Nottingham (UK).  In 2002, Nick was awarded an EPSRC Advanced Research Fellowship and began his independent scientific career at the University of Nottingham.  He was promoted to Full Professor in 2018.

Nick and his group added powerful new functionality to the Q-Chem software over a period of two decades and their contributions led to Q-Chem becoming a leading package for the simulation of the spectroscopy of core electrons.  He also contributed to the development of new exchange-correlation functionals, novel methods for computing electronic excited states, extensions of TD-DFT to predict X-ray absorption spectra, and methods for calculating harmonic and anharmonic vibrational frequencies within a partial Hessian formalism.

He was an inspirational teacher and supervisor and an excellent collaborator who could work productively with both theorists and experimentalists, effortlessly bridging the gap between them. On 27 June 2021, Nick died after a tragic cycling accident near his home in Nottingham, England, leaving behind his wife, Elena, and their daughter Emily. All who knew him were shocked by the news of his loss, and it was felt highly appropriate to create an annual award to commemorate Nick’s life and to celebrate the impact of his research.

 

The Nick Besley Award

The Nick Besley Award was established to recognize excellence in the development or application of new methods for computational spectroscopy in the Q-Chem open-teamware community project. The award, which is given annually, includes a certificate and a $500 prize. It commemorates the contributions of Prof. Nick Besley, who is remembered for his multi-faceted contributions to electronic excited-state theory and methodology, with particular application to the prediction and rationalization of X-ray spectra.

 

Eligibility:

Any member of the Q-Chem community of developers and users is eligible for the award.

 

Selection criteria:

(i) scientific innovation;

(ii) excellence in either the code development or the application of computational spectroscopy.  The work for which the candidate is nominated must have been carried out using Q-Chem as the primary research tool.

Nominations will be solicited annually. The selection will be performed by an ad hoc committee appointed by the Q-Chem Board of Directors. Nomination materials should include the following items:

  • Nomination letter including a short description of the nominee’s contributions under the Selection Criteria.
  • Nominee’s CV
  • Second letter of support

Nomination materials should be sent to office@q-chem.com with the subject “Besley Award Nomination" by January 15th of each year. The award winner will be announced soon thereafter, with the intention of recognizing the winner with a reception at an event or conference to be determined.

 

 

 

Dr. Florian Matz

Winner: Florian Matz

The winner of the 2022 Nick Besley Award is Dr. 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.