Prof Scott Habershon

Professor in Computational Chemistry

s.habershon@warwick.ac.uk
+44 (0)2476 5 22754
Habershon GroupLink opens in a new window

About Me

The Habershon group is interested in developing and applying new computational methods to model chemical dynamics in complex systems.

Current interests include auto-construction of complex chemical reaction networks, efficient and accurate reaction rate calculations, and design of photo-switchable systems like photo-catalysts and sensors.

Groups at Warwick

Habershon Group

Affiliations

Scientific Computing Research Technology Platform
CDT in Heterogeneous Systems Modelling [HetSys]

Biography

PhD, University of Birmingham, UK [2001-2004, with Prof. Kenneth Harris and Prof. Roy Johnston]
PDRA in group of Prof. Ahmed Zewail, California Institute of Technology, Pasadena, USA [2004-2005]
PDRA in group of Prof. David Manolopoulos, University of Oxford, UK [2005-2010]
Leverhulme Trust Early Career Fellow, University of Bristol, UK [2010-2012]
Assistant Professor, Department of Chemistry, University of Warwick, UK [2012-2016]
Associate Professor, Department of Chemistry, University of Warwick, UK [2016-2020]
Professor, Department of Chemistry, University of Warwick [2020-]

Current Projects

Current funding for projects in the Habershon group includes:

Rational design of photoactive molecules using "black box" quantum dynamics simulations [EPSRC, EP/S028986/1Link opens in a new windowLink opens in a new window]
Accelerating catalyst design using reaction-path data mining [EPSLink opens in a new windowLink opens in a new window RC, EP/R020477/1]Link opens in a new window

Research interests

The Habershon group develop and apply new computer simulation methods with a particular focus on understanding and designing dynamically-functional molecules such as catalysts, photo-activated molecules, and sensors.

Current research interests include:

Self-writing code for quantum chemistry calculations;
Development of new graph-based strategies for auto-construction of complex chemical reaction networks describing catalysis, combustion and atmospheric processes;
Protein folding using novel graph-based strategies;
New on-the-fly methods for modelling photochemistry using wavepacket-based strategies combined with machine-learning;
Design of molecular systems with photo-switchable properties, including sensors and photo-acids.
Development of fast and efficient methods for accurate reaction rate calculations.

Publications

Recent publications include:

Predicting Molecular Photochemistry Using Machine-Learning-Enhanced Quantum Dynamics Simulations, G. W. Richings and S. Habershon, Acc. Chem. Res., 55, 209 (2022)Link opens in a new window
Program Synthesis of Sparse Algorithms for Wave Function and Energy Prediction in Grid-Based Quantum Simulations, S. Habershon, J. Chem. Theory Comput. 18, 2462 (2022)
Solving the Schrodinger equation using program synthesis, S. Habershon, J. Chem. Phys., 155, 154102 (2021)Link opens in a new windowLink opens in a new window
Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery,
C. Robertson, R. Hyland, A. J. D. Lacey, S. Havens and S. Habershon, J. Chem. Theory Comput., 17, 2307-2322 (2021)Link opens in a new window
Direct grid-based non adiabatic dynamics on machine-learned potential energy surfaces: Application to spin-forbidden processes,
GW Richings, S Habershon, J. Phys. Chem. A, 124, 9299-9313 (2020)Link opens in a new windowLink opens in a new window
A new diabatization scheme for direct quantum dynamics: Procrustes diabatization,

GW Richings, S Habershon, J. Chem. Phys., 152, 154108 (2020)Link opens in a new windowLink opens in a new window
Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry,
C. Robertson and S. Habershon, Cat. Sci. Tech. 9, 6357 (2019)Link opens in a new windowLink opens in a new window Link opens in a new windowLink opens in a new windowLink opens in a new window

Teaching and supervision

I teach the following modules:

CH162 [Year 1, Physical Chemistry]: Module leader and lecturer in quantum mechanics
CH3F4 [Year 3, Molecular Structure and Dynamics]: Module leader

Current members of the Habershon Group:

Dr. Gareth Richings (Senior research fellow)
Dr. Christopher Robertson (PDRA)
Raphael Chantreau-Majerus (PhD student, MAS CDT)
Idil Ismail (PhD student, HetSys CDT)
Fei Gao (PhD student)
James Gardner (PhD student, co-supervised with Prof. Reinhard Maurer)
Wojciech Startk (PhD student, co-supervised with Prof. Reinhard Maurer)
Joe Gilkes (PhD student, HetSys CDT, co-supervised with Prof. Reinhard Maurer)

If you are interested in joining our research group, please get in touch!