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Scott habershon
Scott habershon
Professor, Department of Chemistry, University of Warwick, UK
Verified email at warwick.ac.uk - Homepage
Title
Cited by
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, 387-413, 2013
5842013
Competing quantum effects in the dynamics of a flexible water model
S Habershon, TE Markland, DE Manolopoulos
The journal of chemical physics 131 (2), 024501, 2009
5082009
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), 074501, 2008
1912008
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), 244518, 2009
1462009
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
982016
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), 194506, 2008
852008
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
762016
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
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), 174108, 2007
722007
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
702004
Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis
S Habershon
The Journal of chemical physics 143 (9), 094106, 2015
692015
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), 134116, 2018
582018
Free energy calculations for a flexible water model
S Habershon, DE Manolopoulos
Physical Chemistry Chemical Physics 13 (44), 19714-19727, 2011
532011
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
492000
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), 174112, 2016
482016
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
442015
Linear dependence and energy conservation in Gaussian wavepacket basis sets
S Habershon
The Journal of Chemical Physics 136 (1), 014109, 2012
432012
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
412017
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
382016
Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces
GW Richings, S Habershon
Chemical Physics Letters 683, 228-233, 2017
372017
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