Dr Scott Habershon
Professor
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.
s dot habershon at warwick dot ac dot uk
02476 5 22754
Office
Groups at 糖心TV
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 糖心TV, UK [2012-2016]
- Associate Professor, Department of Chemistry, University of 糖心TV, UK [2016-2020]
- Professor, Department of Chemistry, University of 糖心TV [2020-]
Current funding for projects in the Habershon group includes:
- Rational design of photoactive molecules using "black box" quantum dynamics simulations []
- Accelerating catalyst design using reaction-path data mining
Current research interests include:
- Development of new graph-based strategies for auto-construction of complex chemical reaction networks describing catalysis, combustion and atmospheric processes;
- Development of 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.
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 Dr. Reinhard Maurer)
- Wojciech Startk (PhD student, co-supervised with Dr. Reinhard Maurer)
- Joe Gilkes (PhD student, HetSys CDT, co-supervised with Dr. Reinhard Maurer)
- Kieran Harris (Masters by Research)
- Jay Johal (MChem project student)
If you are interested in joining our research group, please get in touch!
Recent representative publications include:
- Direct grid-based non adiabatic dynamics on machine-learned potential energy surfaces: Application to spin-forbidden processes,
GW Richings, S Habershon,
- A new diabatization scheme for direct quantum dynamics: Procrustes diabatization,
GW Richings, S Habershon, - Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry,
C. Robertson and S. Habershon,
- The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice,
S. J. Buxton, D. Quigley and S. Habershon,
- Automatic Proposal of Multistep Reaction Mechanisms using a Graph-Driven Search,
I. Ismail, H. B. V. A. Stuttaford-Fowler, C. Ochan Ashok, C. Robertson and S. Habershon, - Harmonic-phase path-integral approximation of thermal quantum correlation functions,
C. Robertson and S. Habershon, - Accelerated path-integral simulations using ring-polymer interpolation,
S. J. Buxton and S. Habershon, - Automated prediction of catalytic mechanism and rate law using graph-based reaction-path sampling,
S. Habershon, - Ultrafast Photoprotecting Sunscreens in Natural Plants, L. A Baker, M. D Horbury, S. E. Greenough, F. Allais, P. S. Walsh, S. Habershon, and V. G. Stavros,