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Chemistry Habershon Group

Publications

Researcher ID: O-6597-2014
ORCID: 0000-0001-5932-6011
Google Scholar page
  1. Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths,
    Z. Fakhoury, G. C Sosso and S. Habershon
    J. Chem. Theory Comput., 20, 8340–8353 (2024)
  2. Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica. jl,
    J. Gilkes, M. T. Storr, R. J. Maurer and S. Habershon,
    J. Chem. Theory Comput., 20, 5196–5214 (2024)
  3. Integrated computational and experimental design of fluorescent heteroatom-functionalised maleimide derivatives,
    J. E. Barker, G. W. Richings, Y. Xie, J. Y. Rho, C. T. J. Ferguson, R. K. O'Reilly and S. Habershon,
    Chem. Sci., 15, 19400-19410 (2024)
  4. Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities,
    W. G. Stark, J. Westermayr, O. A. Douglas-Gallardo, J. Gardner, S. Habershon and R. J. Maurer,
  5. Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces,
    J. Gardner, S. Habershon and R. J. Maurer,
  6. Generating protein folding trajectories using contact-map-driven directed walks,
    Z. Fakhoury, G. C. Sosso, S. Habershon,
  7. Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces,
    J. Gardner, D. Corken, S. M. Janke, S. Habershon, R. J. Maurer,
  8. Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities,
    I. Ismail, R. Chantreau Majerus, S. Habershon,
  9. Successes and challenges in using machine-learned activation energies in kinetic simulations,
    I. Ismail, C. Robertson, S. Habershon,
  10. NQCDynamics. jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase,
    J. Gardner, O. A. Douglas-Gallardo, W. G. Stark, J. Westermayr, S. M Janke, S. Habershon, R. J. Maurer,
  11. Program Synthesis of Sparse Algorithms for Wave Function and Energy Prediction in Grid-Based Quantum Simulations,
    S. Habershon,
  12. Predicting Molecular Photochemistry Using Machine-Learning-Enhanced Quantum Dynamics Simulations,
    G. W. Richings and S. Habershon,
  13. Solving the Schrodinger equation using program synthesis,
    S. Habershon,
  14. Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations,
    R. Chantreau Majerus, C. Robertson and S. Habershon,
  15. Experimental and Computational Analysis of Para-Hydroxy Methylcinnamate following Photoexcitation,
    J. Dalton, G. W. Richings, J. M. Woolley, T. T. Abiola, S Habershon and V. G. Stavros,
  16. Analyzing Grid-Based Direct Quantum Molecular Dynamics Using Non-Linear Dimensionality Reduction,
    G. W. Richings and S Habershon,
  17. Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery,
    C. Robertson, R. Hyland, A. J. D. Lacey, S. Havens and S. Habershon,
  18. Simple position and orientation preconditioning scheme for minimum energy path calculations,
    C. Robertson and S. Habershon,
  19. Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes,
    G. W. Richings and S. Habershon,
  20. A new diabatization scheme for direct quantum dynamics: Procrustes diabatisation,
    G. W. Richings and S. Habershon,
  21. Traversing Dense Networks of Elementary Chemical Reactions to Predict Minimum-Energy Reaction Mechanisms,
    C. Robertson, I. Ismail and S. Habershon,
  22. Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry,
    C. Robertson and S. Habershon,
  23. The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice,
    S. J. Buxton, D. Quigley and S. Habershon
  24. 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
  25. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
    I. Polyak, G. W Richings, S. Habershon, Peter J Knowles,
  26. Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action?
    G. W. Richings, C. Robertson and S. Habershon,
  27. Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation,
    G. W. Richings, C. Robertson and S. Habershon,
  28. MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces,
    G. W. Richings and S. Habershon,
  29. Harmonic-phase path-integral approximation of thermal quantum correlation functions,
    C. Robertson and S. Habershon,
  30. Accelerated path-integral simulations using ring-polymer interpolation,
    S. J. Buxton and S. Habershon,
  31. Photosynthesis, pigment–protein complexes and electronic energy transport: simple models for complicated processes,
    L. A. Baker and S. Habershon,
  32. Direct quantum dynamics using grid-based wavefunction propagation and machine-learned potential energy surfaces,
    G. W. Richings and S. Habershon,
  33. Quantum dynamics with short-time trajectories and minimal adaptive basis sets,
    M. A. C. Saller and S. Habershon,
  34. Ultrafast transient absorption spectroscopy of the sunscreen constituent ethylhexyl triazone,
    L. A. Baker, S. L. Clark, S. Habershon and V. G. Stavros,
  35. Photosynthetic pigment-protein complexes as highly-connected networks: Implications for robust energy transport,
    L. A. Baker and S. Habershon,
  36. UV-light promoted C–H bond activation of benzene and fluorobenzenes by an iridium(I) pincer complex,
    S. A. Hauser, J. Emerson-King, S. Habershon and A. B. Chaplin,
  37. Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces,
    G. W. Richings and S. Habershon,
  38. Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression,
    J. P. Alborzpour, D. P. Tew and S. Habershon,
  39. 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 and T. D. Kuhne,
  40. Automated prediction of catalytic mechanism and rate law using graph-based reaction-path sampling,
    S. Habershon,
  41. 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,
  42. Robustness, efficiency and optimality in the Fenna-Matthews-Olson photosynthetic pigment-protein complex,
    L. A. Baker and S. Habershon,
  43. Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis,
    S. Habershon,
  44. Basis set generation for quantum dynamics simulations using simple trajectory-based methods,
    M. Saller and S. Habershon,
  45. A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression,
    W. Mizukami, S. Habershon and D. P. Tew,
  46. Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach,
    T. Spura, C. John, S. Habershon and T. Kuhne,
  47. Zero-point energy effects in anion solvation shells,
    S. Habershon,
  48. Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems,
    S. Habershon,
  49. Ring polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space,
    S. Habershon, D. E. Manolopoulos, T. E. Markland and T. F. Miller III,
  50. Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics,
    S. Habershon,
  51. Linear dependence and energy conservation in Gaussian wavepacket basis sets,
    S. Habershon,
  52. Thermodynamic integration from classical to quantum mechanics,
    S. Habershon and D. E. Manolopoulos,
    +Ranked in top 20 most downloaded articles, December 2011
  53. Free energy calculations for a flexible water model,
    S. Habershon and D. E. Manolopoulos,
  54. Simulating thermal motion in crystalline phase-I ammonia,
    A. M. Reilly, S. Habershon , C. A. Morrison and D. W. H. Rankin,
  55. Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations,
    A. M. Reilly, S. Habershon , C. A. Morrison and D. W. H. Rankin,
  56. Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water,
    S. Habershon and D. E. Manolopoulos,
  57. Competing quantum effects in the dynamics of a flexible water model,
    S. Habershon , T. E. Markland and D. E. Manolopoulos,
    +Ranked in top 20 most downloaded articles, July 2009
  58. Theory and applications of the ring polymer molecular dynamics model,
    S. Habershon ,
    Multidimensional quantum mechanics with trajectories, D. V. Shalashilin and M. P. de Miranda (Editors), CCP6, Daresbury Laboratory (2009; ISBN 978-0-9545289-8-0)
  59. Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water,
    S. Habershon , G. S. Fanourgakis and D. E. Manolopoulos,
  60. Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice,
    T. E. Markland, S. Habershon and D. E. Manolopoulos,
  61. Comparison of quantum, classical and ring polymer molecular dynamics infrared spectra of Cl -(H 2O) and H +(H 2O)2,
    X. Huang, S. Habershon and J. M. Bowman,
  62. Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics,
    S. Habershon , B. J. Braams and D. E. Manolopoulos,
  63. Advantages of a re-definition of variable space in direct-space structure solution from powder X-ray diffraction data,
    Z. Zhou, V. Siegler, E. Y. Cheung, S. Habershon , K. D. M. Harris and R. L. Johnston,
  64. Determining molecular structures and conformations directly from electron diffraction using a genetic algorithm,
    S. Habershon and A. H. Zewail,
  65. Developments in genetic algorithm techniques for structure solution from powder diffraction data,
    K. D. M. Harris, Scott Habershon, E. Y. Cheung and R. L. Johnston,
  66. An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data,
    S. Habershon, E. Y. Cheung, K. D. M. Harris and R. L. Johnston,
  67. Applications of evolutionary computation in structure determination from diffraction data
    K. D. M. Harris, R. L. Johnston and S. Habershon,
    in Applications of Evolutionary Computation in Chemistry, R. L. Johnston (Editor),
    Struct.Bond., Springer-Verlag, Heidelberg, 2004,(ISBN:3-540-40258-6).Link opens in a new window
  68. Ammonium Cyanate: An ab initio study of crystal structure, rotational barriers and vibrational spectrum,
    A. Alavi, R. J. C. Brown, S.Habershon, K. D. M. Harris and R. L. Johnston,
  69. Powder diffraction indexing as a pattern recognition problem: a new approach for unit cell determination based on an artificial neural network,
    S. Habershon, E. Y. Cheung, K. D. M. Harris and R. L. Johnston,
  70. Fundamental developments in direct-space techniques for structure solution from powder diffraction data,
    S. Habershon, D. Albesa-Jove, E. Y. Cheung, G. W. Turner, R. L. Johnston and K. D. M. Harris,
  71. Development of a multi-population parallel genetic algorithm for structure solution from powder diffraction data,
    S. Habershon, K. D. M. Harris and R. L. Johnston,
  72. Solid-state and solution phase reactivity of 10-Hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes,
    L. M. Greig, B. M. Kariuki, S. Habershon, N. Spencer, R. L. Johnston, K. D. M. Harris and D. Philp,
  73. Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data,
    S. Habershon, K. D. M. Harris, R. L. Johnston, G. W. Turner and J. M. Johnston,
  74. Recent advances in the opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts,
    K. D. M. Harris, R. L. Johnston, E. Y. Cheung,G. W. Turner , S. Habershon, D. Albesa-Jove, E. Tedesco and B. M. Kariuki,
  75. Comment on: ``Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations'' [Chem. Phys. Lett. 340, 552-558 (2001)],
    S. Habershon and F. R. Manby,
  76. Definition of a 'guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data,
    O. J. Lanning, S. Habershon, K. D. M. Harris, R. L. Johnston, B. M. Kariuki, E. Tedesco and G. W. Turner,