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.
02476 5 22754
Office G Block Office 3 (G207)
About me
Groups at Warwick
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 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 window]
- Accelerating catalyst design using reaction-path data mining [EPSLink opens in a new windowRC, EP/R020477/1]Link opens in a new window
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, J. Phys. Chem. A, 124, 9299-9313 (2020)Link 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 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 windowLink opens in a new window
- The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice,
S. J. Buxton, D. Quigley and S. Habershon, J. Chem. Phys., 151, 144503 (2019)Link opens in a new windowLink opens in a new window
- 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, J. Phys. Chem. A, 123, 3407 (2019)Link opens in a new window - Harmonic-phase path-integral approximation of thermal quantum correlation functions,
C. Robertson and S. Habershon, J. Chem. Phys., 148, 102316 (2018) - Accelerated path-integral simulations using ring-polymer interpolation,
S. J. Buxton and S. Habershon,J. Chem. Phys., 147, 224107 (2017) - Automated prediction of catalytic mechanism and rate law using graph-based reaction-path sampling,
S. Habershon, J. Chem. Theory Comput., 12, 1786 (2016)Link opens in a new windowLink opens in a new window - 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, J. Phys. Chem. Lett., 7, 56 (2016).Link opens in a new windowLink opens in a new window