Althorpe Group University of Cambridge

Theoretical Chemistry

Complete Publications List

  1. Testing the quasicentroid molecular dynamics method on gas-phase ammonia
    C Haggard, V G Sadhasivam, G Trenins, and S C Althorpe
    J. Chem. Phys. 155, 174120 (6 pages) (2021)
    DOI
  2. On the “Matsubara heating” of overtone intensities and Fermi splittings
    R L Benson, and S C Althorpe
    J. Chem. Phys. 155, 104107 (18 pages) (2021)
    DOI
  3. Path-integral approximations to quantum dynamics
    S C Althorpe
    Eur. Phys. J. B. 94, 155 (2021) (17 pages)
    DOI
  4. Which quantum statistics–classical dynamics method is best for water?
    R L Benson, G Trenins, and S C Althorpe
    Faraday Discuss. 221, 350-366 (2020)
    DOI
  5. Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics
    C L Vaillant, D J Wales, and S C Althorpe
    J. Phys. Chem. Lett. 10, 7300-7304 (2019)
    DOI
  6. Path-integral dynamics of water using curvilinear centroids
    G Trenins, M J Willatt, and S C Althorpe
    J. Chem. Phys. 151, 054109 (14 pages) (2019)
    DOI
  7. Path Integral Energy Landscapes for Water Clusters
    C L Vaillant, S C Althorpe, and D J Wales
    J. Chem. Theory Comput. 15, 1, 33-42 (2019)
    DOI
  8. Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
    G Trenins, S C Althorpe
    J. Chem. Phys. 149, 014102 (9 pages) (2018)
    DOI
  9. Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
    C L Vaillant, D J Wales, S C Althorpe
    J. Chem. Phys. 148, 234102 (11 pages) (2018)
    DOI
  10. Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.
    M J Willatt, M Ceriotti, S C Althorpe
    J. Chem. Phys. 148, 102336 (13 pages) (2018)
    DOI
  11. Non-equilibrium dynamics from RPMD and CMD
    R Welsch, K Song, Q Shi, S C Althorpe and T F Miller III
    J. Chem. Phys. 145, 204118 (11 pages) (2016)
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  12. Quantum tunneling rates of gas-phase reactions from on-the-fly instanton calculations
    A N Beyer, J O Richardson, P J Knowles, J Rommel and S C Althorpe
    J. Phys. Chem. Lett. 7, 4374-4379 (2016)
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  13. An alternative derivation of ring-polymer molecular dynamics transition-state theory
    T J H Hele and S C Althorpe
    J. Chem. Phys. 144, 174107 (4 pages) (2016)
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  14. Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
    J O Richardson, C Pérez, S Lobsiger, A A Reid, B Temelso, G C Shields, Z Kisiel, D J Wales, B H Pate and S C Althorpe
    Science 351, 1310-1313 (2016)
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  15. Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations
    J Sarka, A G Császár, S C Althorpe, D J Wales and E Mátyus
    Phys. Chem. Chem. Phys. 18, 22816-22826 (2016)
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  16. Calculating splittings between energy levels of different symmetry using path-integral methods
    E Mátyus and S C Althorpe
    J. Chem. Phys. 144, 114109 (6 pages) (2016)
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  17. Quantum tunneling splittings from path-integral molecular dynamics
    E Mátyus, D J Wales and S C Althorpe
    J. Chem. Phys. 144, 114108 (11 pages) (2016)
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  18. Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde
    M T Cvitas and S C Althorpe
    J. Chem. Theory Comput. 12, 787-803 (2016)
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  19. Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
    T J H Hele, M J Willatt, A Muolo and S C Althorpe
    J. Chem. Phys. 142, 191101 (5 pages) (2015)
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  20. Differential Cross Sections for the H + D2 → HD + D Reaction above the Conical Intersection
    H Gao, M Sneha, F Bouakline, S C Althorpe and R N Zare
    J. Phys. Chem. A 119, 12036-12042 (2015)
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  21. Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics"
    T J H Hele, M J Willatt, A Muolo and S C Althorpe
    J. Chem. Phys. 142, 134103 (13 pages) (2015)
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  22. Is the simplest chemical reaction really so simple?
    J Jankunas, M Sneha, R N Zare, F Bouakline, S C Althorpe, D Herráez-Aguilar, and F J Aoiz
    PNAS 111, 15-20 (2014)
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  23. Shallow-tunnelling correction factor for use with Wigner–Eyring transition-state theory
    Y Zhang, J B Rommel, M T Cvitas and S C Althorpe
    Phys. Chem. Chem. Phys. 16, 24292-24300 (2014)
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  24. Which Is Better at Predicting Quantum-Tunneling Rates: Quantum Transition-State Theory or Free-Energy Instanton Theory?
    Y Zhang, T Stecher, M T Cvitas and S C Althorpe
    J. Phys. Chem. Lett. 5, 3976−3980 (2014)
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  25. On the uniqueness of t → 0+ quantum transition-state theory
    T J H Hele and S C Althorpe
    J. Chem. Phys. 139, 084116 (9 pages) (2013)
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  26. Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing
    S C Althorpe and T J H Hele
    J. Chem. Phys. 139, 084115 (13 pages) (2013)
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  27. Hunt for geometric phase effects in H + HD → HD(v′, j′) + H
    J Jankunas, M Sneha, R N Zare, F Bouakline, and S C Althorpe
    J. Chem. Phys. 139, 144316 (6 pages) (2013)
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  28. Investigation of Terahertz Vibration-Rotation Tunneling Spectra for the Water Octamer
    J O Richardson, D J Wales, S C Althorpe, R P McLaughlin, M R Viant, O Shih, and R J Saykally
    J. Phys. Chem. A 117, 6960-6966 (2013)
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  29. A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H
    M T Cvitas and S C Althorpe
    J. Chem. Phys. 139, 064307 (13 pages) (2013)
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  30. Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state theory
    T J H Hele and S C Althorpe
    J. Chem. Phys. 138, 084108 (13 pages) (2013)
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  31. Simultaneous measurement of reactive and inelastic scattering: Differential cross section of the H+HD→HD(v', j')+H reaction
    J Jankunas, M Sneha, R N Zare, F Bouakline, and S C Althorpe
    Z. Phys. Chem. 227, 1281-1300 (2013)
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  32. Disagreement between theory and experiment grows with increasing rotational excitation of HD(v', j') product for the H + D2 reaction
    J Jankunas, M Sneha, R N Zare, F Bouakline and S C Althorpe
    J. Chem. Phys. 138, 094310 (10 pages) (2013)
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  33. Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering
    J Jankunas, R N Zare, F Bouakline, S C Althorpe, D Herráez-Aguilar and F J Aoiz
    Science 336, 1687-1690 (2012)
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  34. A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results
    A N Panda, D Herráez-Aguilar, P G Jambrin, J Aldegunde, S C Althorpe and F J Aoiz
    Phys. Chem. Chem. Phys. 14, 13067-13075 (2012)
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  35. Improved free-energy interpolation scheme for obtaining gas-phase reaction rates from ring-polymer molecular dynamics
    T Stecher and S C Althorpe
    Mol. Phys. 110, 875-883 (2012)
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  36. Instanton calculations of tunneling splittings for water dimer and trimer
    J O Richardson, S C Althorpe and D J Wales
    J. Chem. Phys. 135, 124109 (12 pgs) (2011)
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  37. Symmetry analysis of geometric-phase effects in quantum dynamics
    S C Althorpe
    Conical Intersections: Theory, Computation and Experiment (Advanced Series in Physical Chemistry) ed. W. Domcke, D.R. Yarkony and H. Köppel (World Scientific, Singapore, 2011)
  38. On the equivalence of two commonly used forms of semiclassical instanton theory
    S C Althorpe
    J. Chem. Phys. 134, 114104 (8 pgs) (2011)
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  39. Ring-polymer instanton method for calculating tunneling splittings
    J O Richardson and S C Althorpe
    J. Chem. Phys. 134, 054109 (11 pgs) (2011)
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  40. State-to-state reactive scattering in 6 dimensions: OH + H2 → H2O + H (J=0)
    M T Cvitas and S C Althorpe
    J. Chem. Phys. 134, 024309 (21 pgs) (2011)
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  41. Differential cross sections for H + D2 → HD(v′ = 2, j′ = 0,3,6,9) + D at center-of-mass collision energies of 1.25, 1.61, and 1.97 eV
    N C-M Bartlett, J Jankunas, T Goswami, R N Zare, F Bouakline and S C Althorpe
    Phys. Chem. Chem. Phys. 13, 8175-8179 (2011)
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  42. Setting the trap for reactive resonances
    S C Althorpe
    Science 327, 1460-1461 (2010)
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  43. Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies: II. Quasiclassical trajectory analysis
    F Bouakline, S C Althorpe, P Larregaray and L Bonnet
    Mol. Phys. 108, 969-980 (2010)
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  44. Influence of the geometric phase and non-adiabatic coupling on the dynamics of the H + H2 molecular system
    F Bouakline, B Lepetit, S C Althorpe and A Kuppermann
    Springer Series in Chemical Physics 97, ed. H Köppel, D R Yarkony and H Barentzen (Springer, New York, 2010)
  45. Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semi-classical instanton theory
    J O Richardson and S C Althorpe
    J. Chem. Phys. 131, 214106 (12 pgs) (2009)
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  46. State-to-state reactive scattering using reactant-product decoupling
    M T Cvitas and S C Althorpe
    Phys. Scr. 80, 048115 (7 pgs) (2009)
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  47. Quantum wave packet method for state-to-state reactive scattering calculations on AB + CD → ABC + D reactions
    M T Cvitas and S C Althorpe
    J. Phys. Chem. A 113, 4557-4569 (2009)
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  48. Vibrationally inelastic H + D2 collisions are forward-scattered
    N T Goldberg, J Zhang, K Koszinowski, F Bouakline, S C Althorpe and R N Zare
    PNAS 105, 18194-18199 (2008)
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  49. Effect of the geometric phase on nuclear dynamics at a conical intersection: Extension of a recent topological approach from one to two coupled surfaces
    S C Althorpe, T Stecher and F Bouakline
    J. Chem. Phys. 129, 214117 (10 pgs) (2008)
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  50. Geometric phase effects in resonance-mediated scattering: H + H2+ on its lowest triplet electronic state
    J C Juanes-Marcos, A J Varandas and S C Althorpe
    J. Chem. Phys. 128, 211101 (5 pgs) (2008)
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  51. New, unexpected, and dominant mechanisms in the hydrogen exchange reaction
    S J Greaves, D Murdoch, E Wrede and S C Althorpe
    J. Chem. Phys. 128, 164306 (10 pgs) (2008)
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  52. The influence of the geometric phase on reaction dynamics
    S C Althorpe, J C Juanes-Marcos and E Wrede
    Adv. Chem. Phys. 138, 1-42 (2008)
  53. Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies
    F Bouakline, S C Althorpe and D Peláez Ruiz
    J. Chem. Phys. 128, 124322 (12 pgs) (2008)
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  54. Differential cross sections for the H + D2 → HD(v=1,j=2,6,10) + D reaction as a function of collision energy
    K Koszinowski, N T Goldberg, J Zhang, R N Zare, F Bouakline and S C Althorpe
    J. Chem. Phys. 127, 124315 (10 pgs) (2007)
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  55. Parallelizable split-operator propagator for treating Coriolis-coupled quantum dynamics
    M T Cvitas and S C Althorpe
    Comput. Phys. Comm. 177, 357-361 (2007)
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  56. Nearside-Farside and Local Angular Momentum Analyses of Time-Independent Scattering Amplitudes for the H + D2 Reaction
    P D D Monks, J N L Connor and S C Althorpe
    J. Phys. Chem. A 111, 10302-10312 (2007)
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  57. Quantum wave packet study of the H + HBr → H2 + Br reaction
    A N Panda and S C Althorpe
    Chem. Phys. Lett. 439, 50-54 (2007)
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  58. Effect of the geometric phase on the dynamics of the hydrogen-exchange reaction
    J C Juanes-Marcos, S C Althorpe and E Wrede
    J. Chem. Phys. 126, 044317 (11 pgs) (2007)
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  59. General explanation of geometric phase effects in reactive systems: unwinding the nuclear wave function using simple topology
    S C Althorpe
    J. Chem. Phys. 124, 084105 (13 pgs) (2006)
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  60. Combination of plane wave packet and nearside-farside methods applied to the He + H2+ reaction
    A N Panda and S C Althorpe
    Chem. Phys. Lett. 419, 245-249 (2006)
  61. Theory of time-dependent reactive scattering: Cumulative time-evolving differential cross sections
    P D D Monks, J N L Connor and S C Althorpe
    J. Phys. Chem. A 110, 741-748 (2006)
  62. Theoretical study of geometric phase effects in the hydrogen-exchange reaction
    J C Juanes- Marcos, S C Althorpe and E Wrede
    Science 309, 1227-1230 (2005)
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  63. Geometric phase effects in the H + H2 reaction: quantum wave packet calculations of integral and differential cross sections
    J C Juanes-Marcos and S C Althorpe
    J. Chem. Phys. 122, 204324 (13 pgs) (2005)
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  64. Quantum scattering studies of reactions
    S C Althorpe
    The Encyclopedia of Computational Chemistry, ed. P v R Schleyer (Wiley, Athens, 2005)
  65. Collision-energy dependence of HD (v′=1,j′) product rotational distributions for the H + D2 reaction
    K Koszinowski, N T Goldberg, A E Pomerantz, R N Zare, J C Juanes-Marcos and S C Althorpe
    J. Chem. Phys. 123, 054306 (11 pgs) (2005)
  66. General time-dependent formulation of quantum scattering theory
    S C Althorpe
    Phys. Rev. A 69 042702 (12 pgs) (2004)
  67. Disagreement between theory and experiment in the simplest chemical reaction: collision energy dependent rotational distributions for H + D2 → HD(v′=3,j′) + D
    A E Pomerantz, F Ausfelder, R N Zare, S C Althorpe, F J Aoiz, L Bañares and J F Castillo
    J. Chem. Phys. 120, 3244-3254 (2004)
  68. Collision energy dependence of the HD(v′=2) product rotational distribution of the H + D2 reaction in the range 1.30-1.89 eV
    F Ausfelder, A E Pomerantz, R N Zare, S C Althorpe, F J Aoiz, L Bañares and J F Castillo
    J. Chem. Phys. 120, 3255-3264 (2004)
  69. Plane wave packet formulation of atom-plus-diatom quantum reactive scattering
    S C Althorpe
    J. Chem. Phys. 121, 1175-1186 (2004)
  70. Rovibrational product state distribution for inelastic H + D2 collisions
    A E Pomerantz, F Ausfelder, R N Zare, J C Juanes-Marcos, S C Althorpe, V Sáez Rábanos, F J Aoiz, L Bañares and J F Castillo
    J. Chem. Phys. 121, 6587-6590 (2004)
  71. The plane wave packet approach to quantum scattering theory
    S C Althorpe
    Int. Rev. Phys. Chem. 23, 219-251 (2004)
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  72. Comment on geometric phase effects in the hydrogen-exchange reaction
    J C Juanes-Marcos and S C Althorpe
    Faraday Discuss. 127, 115-118 (2004)
  73. Quantum dynamics at conical intersections
    S.C. Althorpe and G.A. Worth (eds)
    Published by CCP6, Daresbury (2004), ISBN 0-9545289-1-3
  74. Plane wave packet study of direct and time-delayed mechanisms in the F + HD reaction
    S C Althorpe
    Chem. Phys. Lett. 370, 443-450 (2003)
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  75. Quantum scattering with energy-filtered plane wave packets: visualising the F + HD 'ridge' mechanism
    S C Althorpe
    J. Phys. Chem. A 107, 7152-7160 (2003)
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  76. H + H2 quantum dynamics using potential energy surfaces from density functional theory
    D M Grant, P J Wilson, D J Tozer and S C Althorpe
    Chem. Phys. Lett. 375, 162-166 (2003)
  77. On the role of the conical intersection in H + H2 reactive scattering
    J C Juanes-Marcos and S C Althorpe
    Chem. Phys. Lett. 381, 743-750 (2003)
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  78. Quantum scattering calculations on chemical reactions
    S C Althorpe and D C Clary
    Annu. Rev. Phys. Chem. 54, 493-529 (2003)
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  79. Observation and interpretation of a time-delayed mechanism in the hydrogen-exchange reaction
    S C Althorpe, F Fernández-Alonso, B D Bean, J D Ayers, A E Pomerantz, R N Zare and E Wrede
    Nature 416, 67-70 (2002)
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  80. Time-dependent plane wave packet formulation of quantum scattering with application to H + D2 → HD + D
    S C Althorpe
    J. Chem. Phys. 117, 4623-4627 (2002)
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  81. Quantum wavepacket method for state-to-state reactive cross sections
    S C Althorpe
    J. Chem. Phys. 114, 1601-1616 (2001)
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  82. Time-dependent quantum dynamics
    S C Althorpe, P Soldan and G G Balint-Kurti (eds)
    Published by CCP6, Daresbury (2001), ISBN 09522736-7-5
  83. Predictions of rotation-vibration effects in time-resolved photoelectron angular distributions
    S C Althorpe and T Seideman
    J. Chem. Phys. 113, 7901-7910 (2000)
  84. Time-resolved angular distributions as a map of rotational motion
    T Seideman and S C Althorpe
    J. Elect. Spect. 108, 99-108 (2000)
  85. Time-dependent and time-independent wavepacket approaches to reactive scattering
    S C Althorpe, D J Kouri and D K Hoffman
    The Physics and Chemistry of Wavepackets ed. T Uzer and J A Yeazell (Wiley, New York, 2000)
  86. Molecular alignment from femtosecond time-resolved photoelectron angular distributions: Nonperturbative calculations on NO
    S C Althorpe and T Seideman
    J. Chem. Phys. 110 147-155 (1999)
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  87. Application of the time-independent wavepacket reactant-product decoupling method to the (J=0) Li + HF reaction
    S C Althorpe, D J Kouri and D K Hoffman
    J. Phys. Chem. A 102 9494-9499 (1998)
  88. Comment on partitioning approach to reaction dynamics
    S C Althorpe
    Faraday Discuss. 110, 238-240 (1998)
  89. Lagrange distributed approximating functional approach to wavepacket propagation: application to the time-independent wavepacket reactant-product decoupling method
    G W Wei, S C Althorpe, D S Zhang, D J Kouri and D K Hoffman
    Phys. Rev. A 57, 3309-3316 (1998)
  90. Wavelet-distributed approximating functional method for solving the Navier-Stokes equation
    G W Wei, D S Zhang, S C Althorpe, D J Kouri and D K Hoffman
    Comput. Phys. Commun. 115, 18-24 (1998)
  91. An application of wavelets to reactive scattering
    G W Wei, S C Althorpe, D J Kouri and D K Hoffman
    J. Chem. Phys. 108, 7065-7069 (1998)
  92. A time-independent wavepacket approach to the (t,t′)-method for treating time-dependent hamiltonian systems
    S C Althorpe, D J Kouri and D K Hoffman
    Chem. Phys. 217, 289-296 (1997)
  93. Reactant-product decoupling approach to state-resolved reactive scattering: A time-independent wavepacket formulation
    S C Althorpe, D J Kouri, D K Hoffman and J Z H Zhang
    J. Chem. Soc., Faraday Trans. 93, 703-708 (1997)
  94. Further partitioning of the reactant-product decoupling equations of state-to-state reactive scattering and their solution by the time-independent wavepacket method
    S C Althorpe, D J Kouri and D K Hoffman
    J. Chem. Phys. 107, 7816-7824 (1997)
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  95. A Chebyshev method for calculating state-to-state reaction probabilities from the time-independent wavepacket reactant-product decoupling equations
    S C Althorpe, D J Kouri and D K Hoffman
    J. Chem. Phys. 106, 7629-7636 (1997)
  96. State-to-state reaction probabilities from the time-independent wavepacket reactant-product decoupling equations: Application to the three-dimensional H + H2 reaction
    S C Althorpe, D J Kouri and D K Hoffman
    Chem. Phys. Lett. 275, 173-180 (1997)
  97. Calculation of integral cross sections for vibrationally inelastic electron-methane scattering
    S C Althorpe, F A Gianturco and N Sanna
    J. Phys. B: Atom. Mol. Phys. 28, 4165-4177 (1995)
  98. A new method for calculating the rovibrational states of polyatomics with application to water dimer
    S C Althorpe and D C Clary
    J. Chem. Phys. 102, 4390-4399 (1995)
  99. Calculation of the intermolecular bound states for water dimer
    S C Althorpe and D C Clary
    J. Chem. Phys. 101, 3603-3609 (1994)
  100. An ab initio calculation of the low rotation-vibration energies of the CO dimer
    P R Bunker, P Jensen, S C Althorpe and D C Clary
    J. Molec. Spec. 157, 208-219 (1993)
  101. Calculation of the far-infrared spectra for (HF)2, (HCl)2 and (HBr)2
    S C Althorpe, D C Clary and P R Bunker
    Chem. Phys. Lett. 187, 345-353 (1991)