| 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 | 723 | 2013 |
| 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 | 591 | 2009 |
| 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 | 225 | 2008 |
| 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 | 166 | 2009 |
| 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 | 116 | 2016 |
| 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 | 99 | 2016 |
| 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 | 98 | 2008 |
| 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 | 88 | 2015 |
| 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 | 86 | 2007 |
| 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 | 75 | 2003 |
| 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 | 73 | 2004 |
| 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 | 69 | 2018 |
| 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 | 58 | 2016 |
| Free energy calculations for a flexible water model S Habershon, DE Manolopoulos Physical Chemistry Chemical Physics 13 (44), 19714-19727, 2011 | 57 | 2011 |
| Linear dependence and energy conservation in Gaussian wavepacket basis sets S Habershon The Journal of Chemical Physics 136 (1), 2012 | 54 | 2012 |
| 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 | 52 | 2000 |
| 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 | 48 | 2015 |
| 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 | 47 | 2017 |
| 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 | 45 | 2019 |
| 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 | 43 | 2016 |
David ManolopoulosUniversity of Oxfordایمیل تأیید شده در chem.ox.ac.uk
