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Scott Habershon
Scott Habershon
Professor, Department of Chemistry, University of Warwick, UK
Verified email at warwick.ac.uk - Homepage
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Cited by
Year
Ring-polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space
S Habershon, DE Manolopoulos, TE Markland, TF Miller III
Annual review of physical chemistry 64 (1), 387-413, 2013
6992013
Competing quantum effects in the dynamics of a flexible water model
S Habershon, TE Markland, DE Manolopoulos
The journal of chemical physics 131 (2), 2009
5782009
Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
S Habershon, GS Fanourgakis, DE Manolopoulos
The Journal of chemical physics 129 (7), 2008
2192008
Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water
S Habershon, DE Manolopoulos
The Journal of chemical physics 131 (24), 2009
1652009
Ultrafast photoprotecting sunscreens in natural plants
LA Baker, MD Horbury, SE Greenough, F Allais, PS Walsh, S Habershon, ...
The Journal of Physical Chemistry Letters 7 (1), 56-61, 2016
1152016
Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice
TE Markland, S Habershon, DE Manolopoulos
The Journal of chemical physics 128 (19), 2008
952008
Automated prediction of catalytic mechanism and rate law using graph-based reaction path sampling
S Habershon
Journal of Chemical Theory and Computation 12 (4), 1786-1798, 2016
942016
Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis
S Habershon
The Journal of chemical physics 143 (9), 2015
872015
Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics
S Habershon, BJ Braams, DE Manolopoulos
The Journal of chemical physics 127 (17), 2007
852007
Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data
S Habershon, KDM Harris, RL Johnston
Journal of computational chemistry 24 (14), 1766-1774, 2003
742003
Developments in genetic algorithm techniques for structure solution from powder diffraction data
KDM Harris, S Habershon, EY Cheung, RL Johnston
Zeitschrift für Kristallographie-Crystalline Materials 219 (12), 838-846, 2004
732004
MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces
GW Richings, S Habershon
The Journal of Chemical Physics 148 (13), 2018
682018
Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression
JP Alborzpour, DP Tew, S Habershon
The Journal of Chemical Physics 145 (17), 2016
572016
Free energy calculations for a flexible water model
S Habershon, DE Manolopoulos
Physical Chemistry Chemical Physics 13 (44), 19714-19727, 2011
562011
Definition of aguiding function'in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data
OJ Lanning, S Habershon, KDM Harris, RL Johnston, BM Kariuki, ...
Chemical Physics Letters 317 (3-5), 296-303, 2000
512000
Linear dependence and energy conservation in Gaussian wavepacket basis sets
S Habershon
The Journal of Chemical Physics 136 (1), 2012
492012
Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach
T Spura, C John, S Habershon, TD Kühne
Molecular Physics 113 (8), 808-822, 2015
482015
Direct quantum dynamics using grid-based wave function propagation and machine-learned potential energy surfaces
GW Richings, S Habershon
Journal of Chemical Theory and Computation 13 (9), 4012-4024, 2017
472017
Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics
C John, T Spura, S Habershon, TD Kühne
Physical Review E 93 (4), 043305, 2016
432016
Automatic proposal of multistep reaction mechanisms using a graph-driven search
I Ismail, HBVA Stuttaford-Fowler, C Ochan Ashok, C Robertson, ...
The Journal of Physical Chemistry A 123 (15), 3407-3417, 2019
412019
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