Scott habershon
Scott habershon
Professor, Department of Chemistry, University of Warwick, UK
warwick.ac.uk üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
4642013
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
4242009
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
1652008
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
1262009
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
792016
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
782008
Applications of evolutionary computation in chemistry
HM Cartwright
Springer Science & Business Media, 2004
78*2004
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
642007
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
642004
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
562016
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
522015
Free energy calculations for a flexible water model
S Habershon, DE Manolopoulos
Physical Chemistry Chemical Physics 13 (44), 19714-19727, 2011
492011
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
472000
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
422018
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
392016
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
382015
Linear dependence and energy conservation in Gaussian wavepacket basis sets
S Habershon
The Journal of chemical physics 136 (1), 014109, 2012
362012
Thermodynamic integration from classical to quantum mechanics
S Habershon, DE Manolopoulos
The Journal of chemical physics 135 (22), 224111, 2011
362011
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
302016
Sistem, işlemi şu anda gerçekleştiremiyor. Daha sonra yeniden deneyin.
Makaleler 1–20