Publications

114. Chemical reaction rates from ring polymer molecular dynamics: Zero point energy conservation in Mu + H2 to MuH + H.
     R. Perez de Tudela, F. J. Aoiz, Y. V. Suleimanov and D. E. Manolopoulos,
     J. Phys. Chem. Lett. 3, 493-497 (2012).

113. The inefficiency of re-weighted sampling and the curse of system size in high-order path integration.
     M. Ceriotti, G. A. R. Brain, O. Riordan and D. E. Manolopoulos,
     Proc. Roy. Soc. A 468, 2-17 (2012).

112. Thermodynamic integration from classical to quantum mechanics.
     S. Habershon and D. E. Manolopoulos,
     J. Chem. Phys. 135, 224111 (2011) (6 pages).

111. Free energy calculations for a flexible water model.
     S. Habershon and D. E. Manolopoulos,
     Phys. Chem. Chem. Phys. 13, 19714-19727 (2011).

110. Accelerating the convergence of path integral dynamics with a generalized Langevin equation.
     M. Ceriotti, D. E. Manolopoulos and M. Parrinello,
     J. Chem. Phys. 134, 084104 (2011) (9 pages).

109. Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4 to H2 + CH3.
     Y. V. Suleimanov, R. Collepardo-Guevara and D. E. Manolopoulos,
     J. Chem. Phys. 134, 044131 (2011) (10 pages).

108. Efficient stochastic thermostatting of path integral molecular dynamics.
     M. Ceriotti, M. Parrinello, T. E. Markland and D. E. Manolopoulos,
     J. Chem. Phys. 133, 124104 (2010) (13 pages).

107. Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water.
     S. Habershon and D. E. Manolopoulos,
     J. Chem. Phys. 131, 244518 (2009) (11 pages).

106. A fast path integral method for polarizable force fields.
     G. S. Fanourgakis, T. E. Markland and D. E. Manolopoulos,
     J. Chem. Phys. 131, 094102 (2009) (10 pages).

105. Competing quantum effects in the dynamics of a flexible water model.
     S. Habershon, T. E. Markland and D. E. Manolopoulos,
     J. Chem. Phys. 131, 024501 (2009) (11 pages).

104. Bimolecular reaction rates from ring polymer molecular dynamics.
     R. Collepardo-Guevara, Y. V. Suleimanov and D. E. Manolopoulos,
     J. Chem. Phys. 130, 174713 (2009) (14 pages); J. Chem. Phys. 133, 049902 (2010) (2 pages).

103. A refined ring polymer contraction scheme for systems with electrostatic interactions.
     T. E. Markland and D. E. Manolopoulos,
     Chem. Phys. Lett. 464, 256-261 (2008).

102. Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.
     S. Habershon, G. S. Fanourgakis and D. E. Manolopoulos,
     J. Chem. Phys. 129, 074501 (2008) (8 pages).

101. An efficient ring polymer contraction scheme for imaginary time path integral simulations.
     T. E. Markland and D. E. Manolopoulos,
     J. Chem. Phys. 129, 024105 (2008) (10 pages).

100. Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice.
     T. E. Markland, S. Habershon and D. E. Manolopoulos,
     J. Chem. Phys. 128, 194506 (2008) (11 pages).

99. Proton transfer in a polar solvent from ring polymer reaction rate theory.
    R. Collepardo-Guevara, I. R. Craig and D. E. Manolopoulos,
    J. Chem. Phys. 128, 144502 (2008) (13 pages).

98. Nonadiabatic effects in the photodetachment of ClH2-.
    M. H. Alexander, J. Klos and D. E. Manolopoulos,
    J. Chem. Phys. 128, 084312 (2008) (12 pages).

97. Comparison of approximate quantum simulation methods applied to normal liquid helium at 4K.
    T. D. Hone, J. A. Poulsen, P. J. Rossky and D. E. Manolopoulos,
    J. Phys. Chem. B 112, 294-300 (2008).

96. Nonadiabatic interactions in the Cl + H2 reaction probed by ClH2- and ClD2- photoelectron imaging.
    E. Garand, J. Zhou, D. E. Manolopoulos, M. H. Alexander and D. M. Neumark,
    Science 319, 72-75 (2008).

95. Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics.
    S. Habershon, B. J. Braams and D. E. Manolopoulos,
    J. Chem. Phys. 127, 174108 (2007) (16 pages).

94. A statistical quasiclassical trajectory model for atom-diatom insertion reactions.
    F. J. Aoiz, V. Saez Rabanos, T. Gonzalez-Lezana and D. E. Manolopoulos,
    J. Chem. Phys. 126, 161101 (2007) (5 pages).

93. On the short-time limit of ring polymer molecular dynamics.
    B. J. Braams and D. E. Manolopoulos,
    J. Chem. Phys. 125, 124105 (2006) (9 pages).

92. Sum rule constraints on Kubo-transformed correlation functions.
    B. J. Braams, T. F. Miller III and D. E. Manolopoulos,
    Chem. Phys. Lett. 418, 179-184 (2006).

91. Inelastic neutron scattering from liquid para-hydrogen by ring polymer molecular dynamics.
    I. R. Craig and D. E. Manolopoulos,
    Chem. Phys. 322, 236-246 (2006).

90. Quantum diffusion in liquid water from ring polymer molecular dynamics.
    T. F. Miller III and D. E. Manolopoulos,
    J. Chem. Phys. 123, 154504 (2005) (10 pages).

89. A refined ring polymer molecular dynamics theory of chemical reaction rates.
    I. R. Craig and D. E. Manolopoulos,
    J. Chem. Phys. 123, 034102 (2005) (10 pages).

88. Quantum diffusion in liquid para-hydrogen from ring polymer molecular dynamics.
    T. F. Miller III and D. E. Manolopoulos,
    J. Chem. Phys. 122, 184503 (2005) (7 pages).

87. Chemical reaction rates from ring polymer molecular dynamics.
    I. R. Craig and D. E. Manolopoulos,
    J. Chem. Phys. 122, 084106 (2005) (12 pages).

86. Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium".
    T. F. Miller III, D. E. Manolopoulos, P. A. Madden, M. Konieczny and H. Oberhofer,
    J. Chem. Phys. 122, 057101 (2005) (2 pages).

85. A simple theoretical study of the ClH2- photoelectron spectrum.
    D. E. Manolopoulos and M. H. Alexander,
    Phys. Chem. Chem. Phys. 6, 4984-4990 (2004).

84. Product multiplet branching in the O(1D)+H2 to OH(2Pi)+H reaction.
    M. H. Alexander, E. J. Rackham and D. E. Manolopoulos,
    J. Chem. Phys. 121, 5221-5235 (2004).

83. Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics.
    I. R. Craig and D. E. Manolopoulos,
    J. Chem. Phys. 121, 3368-3373 (2004).

82. Quantum reactive scattering with a transmission-free absorbing potential.
    T. Gonzalez-Lezana, E. J. Rackham and D. E. Manolopoulos,
    J. Chem. Phys. 120, 2247-2254 (2004).

81. A rigorous test of the statistical model for atom-diatom insertion reactions.
    E. J. Rackham, T. Gonzalez-Lezana and D. E. Manolopoulos,
    J. Chem. Phys. 119, 12895-12907 (2003).

80. Derivation and reflection properties of a transmission-free absorbing potential.
    D. E. Manolopoulos,
    J. Chem. Phys. 117, 9552-9559 (2002).

79. Chemical physics: A delayed reaction.
    D. E. Manolopoulos,
    Nature 419, 266-267 (2002).

78. Reaction dynamics: Bending or breaking the rules?
    D. E. Manolopoulos,
    Science 296, 664 (2002).

77. Resonances in the O(3P) + HCl reaction due to van der Waals minima.
    T. Xie, D. Wang, J. M. Bowman and D. E. Manolopoulos,
    J. Chem. Phys. 116, 7461-7467 (2002).

76. Resonances in bimolecular reactions.
    K. Liu, R. T. Skodje and D. E. Manolopoulos,
    Phys. Chem. Comm. 5, 27-33 (2002).

75. Generalized Filinov transformation of the semiclassical initial value representation.
    H. Wang, D. E. Manolopoulos and W. H. Miller,
    J. Chem. Phys. 115, 6317-6326 (2001).

74. Coupled-channel statistical theory of the N(2D) + H2 and O(1D) + H2 insertion reactions.
    E. J. Rackham, F. Huarte-Larranaga and D. E. Manolopoulos,
    Chem. Phys. Lett. 343, 356-364 (2001).

73. ABC: A quantum reactive scattering program.
    D. Skouteris, J. F. Castillo and D. E. Manolopoulos,
    Comp. Phys. Comm. 133, 128-135 (2000).

72. An investigation of the F + H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom.
    M. H. Alexander, D. E. Manolopoulos and H-J. Werner,
    J. Chem. Phys. 113, 11084-11100 (2000).

71. Resonance-mediated chemical reaction: F + HD to HF + D.
    R. T. Skodje, D. Skouteris, D. E. Manolopoulos, S-H. Lee, F. Dong and K. Liu,
    Phys. Rev. Lett. 85, 1206-1209 (2000).

70. Observation of a transition state resonance in the integral cross section of the F + HD reaction.
    R. T. Skodje, D. Skouteris, D. E. Manolopoulos, S-H. Lee, F. Dong and K. Liu,
    J. Chem. Phys. 112, 4536-4552 (2000).

69. A census of nanotube caps.
    G. Brinkmann, P. W. Fowler, D. E. Manolopoulos and A. H. R. Palser,
    Chem. Phys. Lett. 315, 335-347 (1999).

68. Van der Waals interactions in the Cl + HD reaction.
    D. Skouteris, D. E. Manolopoulos, W. Bian, H-J. Werner, L-H. Lai and K. Liu,
    Science 286, 1713-1716 (1999).

67. Electric field dissociation of H2+: Close-coupled scattering calculations.
    C. A. Leach, M. S. Child and D. E. Manolopoulos,
    Mol. Phys. 97, 11-24 (1999).

66. Cyclic phases at an n-fold degeneracy.
    D. E. Manolopoulos and M. S. Child,
    Phys. Rev. Lett. 82, 2223-2227 (1999).

65. Time-dependent wavepacket study of the N⁺ + H2 reaction.
    C. L. Russell and D. E. Manolopoulos,
    J. Chem. Phys. 110, 177-187 (1999).

64. Spin-orbit effects in the reaction of F(2P) with H2.
    M. H. Alexander, H-J. Werner and D. E. Manolopoulos,
    J. Chem. Phys. 109, 5710-5713 (1998).

63. Canonical purification of the density matrix in electronic structure theory.
    A. H. R. Palser and D. E. Manolopoulos,
    Phys. Rev. B 58, 12704-12711 (1998).

62. Quantum mechanical angular distributions for the F + HD reaction.
    J. F. Castillo and D. E. Manolopoulos,
    Faraday Discuss. Chem. Soc. 110, 119-138 (1998).

61. State-to-state reactive scattering.
    D. E. Manolopoulos, in:
    The Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III and P. R. Schreiner, eds. (John Wiley and Sons, Chichester, 1998), pp. 2699-2708.

60. The calculation of scattering amplitudes as continuous functions of energy: R-matrix theory without a box.
    C. W. McCurdy, T. N. Resigno, W. A. Isaacs and D. E. Manolopoulos,
    Phys. Rev. A 57, 3511-3517 (1998).

59. Using quantum rotational polarisation moments to describe the stereodynamics of the H + D2(v=0,j=0) to HD(v',j') + H reaction.
    M. P. de Miranda, D. C. Clary, J. F. Castillo and D. E. Manolopoulos,
    J. Chem. Phys. 108, 3142-3153 (1998).

58. Ab initio simulation of molecular beam experiments for the F + H2 to HF + H reaction.
    F. J. Aoiz, L. Banares, B. Martinez-Haya, J. F. Castillo, D. E. Manolopoulos, K. Stark and H-J. Werner,
    J. Phys. Chem. 101, 6403-6414 (1997).

57. The dynamics of the F + H2 reaction.
    D. E. Manolopoulos,
    J. Chem. Soc. Faraday Trans. 93, 673-683 (1997).

56. Semiclassical dynamics in up to 15 coupled vibrational degrees of freedom.
    M. L. Brewer, J. S. Hulme and D. E. Manolopoulos,
    J. Chem. Phys. 106, 4832-4839 (1997).

55. Downhill on the fullerene road: A mechanism for the formation of C60.
    D. E. Manolopoulos and P. W. Fowler, in:
    The Chemical Physics of Fullerenes 10 (and 5) Years Later, W. Andreoni, ed. (Kluwer, Dordrecht, 1996).

54. How to observe the elusive resonances in F + H2 reactive scattering.
    C. L. Russell and D. E. Manolopoulos,
    Chem. Phys. Lett. 256, 465-473 (1996).

53. Symplectic integrators tailored to the time-dependent Schrödinger equation.
    S. K. Gray and D. E. Manolopoulos,
    J. Chem. Phys. 104, 7099-7112 (1996).

52. Quantum mechanical angular distributions for the F + H2 reaction.
    J. F. Castillo, D. E. Manolopoulos, K. Stark and H-J. Werner,
    J. Chem. Phys. 104, 6531-6546 (1996).

51. Energetics of fullerenes with 4-membered rings.
    P. W. Fowler, T. Heine, D. E. Manolopoulos, D. Mitchell, G. Orlandi, R. Schmidt, G. Seifert and F. Zerbetto,
    J. Phys. Chem. 100, 6984-6991 (1996).

50. The isomer problem for fullerene derivatives: Structural proposals for C70H36.
    P. W. Fowler, J. P. B. Sandall, S. J. Austin, D. E. Manolopoulos, P. D. M. Lawrenson and J. M. Smallwood,
    Synthetic Metals 77, 97-101 (1996).

49. A new semiclassical initial-value method for Franck-Condon spectra.
    A. R. Walton and D. E. Manolopoulos,
    Mol. Phys. 87, 961-978 (1996).

48. Chlorine adsorption and diffusion on Cu(111).
    W. K. Walter, D. E. Manolopoulos and R. G. Jones,
    Surf. Sci. 348, 115-132 (1996).

47. An Atlas of Fullerenes.
    P. W. Fowler and D. E. Manolopoulos,
    (Oxford University Press, Oxford, 1995).

    Reprinted in paperback:
    (Dover Publications, New York, 2006).

46. Application of the frozen Gaussian approximation to the photodissociation of CO2.
    A. R. Walton and D. E. Manolopoulos,
    Chem. Phys. Lett. 244, 448-455 (1995).

45. Symplectic integrators for the multichannel Schrödinger equation.
    D. E. Manolopoulos and S. K. Gray,
    J. Chem. Phys. 102, 9214-9227 (1995).

44. Energetics and isomerisation pathways of a lower fullerene: The Stone-Wales map for C40.
    P. W. Fowler, D. E. Manolopoulos, G. Orlandi and F. Zerbetto,
    J. Chem. Soc. Faraday Trans. 91, 1421-1423 (1995).

43. Structural motifs and the stability of fullerenes.
    S. J. Austin, P. W. Fowler, D. E. Manolopoulos, G. Orlandi and F. Zerbetto,
    J. Phys. Chem. 99, 8076-8081 (1995).

42. The Stone-Wales map for C60.
    S. J. Austin, P. W. Fowler, D. E. Manolopoulos and F. Zerbetto,
    Chem. Phys. Lett. 235, 146-151 (1995).

41. Competing factors in fullerene stability.
    P. W. Fowler, S. J. Austin and D. E. Manolopoulos, in:
    Chemistry and Physics of the Fullerenes, K. Prassides, ed. (Kluwer, Dordrecht, 1994).

40. Bond-stretch isomerism and the fullerenes.
    S. J. Austin, J. Baker, P. W. Fowler and D. E. Manolopoulos,
    J. Chem. Soc. Perkin Trans. 2, 2319-2323 (1994).

39. New trends in the state-to-state photodissociation dynamics of H2O(A).
    M. Brouard, S. R. Langford and D. E. Manolopoulos,
    J. Chem. Phys. 101, 7458-7467 (1994).

38. Fullerene isomers of C60: Kekule counts versus stability.
    S. J. Austin, P. W. Fowler, P. Hansen, D. E. Manolopoulos and M. Zheng,
    Chem. Phys. Lett. 228, 478-484 (1994).

37. Relative stabilities of C76 isomers: A numerical test of the fullerene isolated pentagon rule.
    S. J. Austin, P. W. Fowler, G. Orlandi, D. E. Manolopoulos and F. Zerbetto,
    Chem. Phys. Lett. 226, 219-225 (1994).

36. Theory, experiment, and the H + D2 reaction.
    M. J. D'Mello, D. E. Manolopoulos and R. E. Wyatt,
    Science 263, 102 (1994).

35. Lobatto shape functions.
    D. E. Manolopoulos, in:
    Numerical Grid Methods and their Application to Schrödinger's Equation, C. Cerjan, ed. (Kluwer, Dordrecht, 1993).

34. A log derivative formulation of reaction rate theory.
    D. E. Manolopoulos and J. C. Light,
    Chem. Phys. Lett. 216, 18-26 (1993).

33. The transition state of the F + H2 reaction.
    D. E. Manolopoulos, K. Stark, H-J. Werner, D. W. Arnold, S. E. Bradforth and D. M. Neumark,
    Science 262, 1852-1855 (1993).

32. Experimental and theoretical studies of the F + H2 transition state region via photoelectron spectroscopy of FH2-.
    S. E. Bradforth, D. W. Arnold, D. M. Neumark and D. E. Manolopoulos,
    J. Chem. Phys. 99, 6345-6359 (1993).

31. The electronic structure and vibrational frequencies of the stable C76 isomer of D2 symmetry.
    G. Orlandi, F. Zerbetto, P. W. Fowler and D. E. Manolopoulos,
    Chem. Phys. Lett. 208, 441-445 (1993).

30. Johnson's log derivative algorithm rederived.
    D. E. Manolopoulos, M. J. Jamieson and A. D. Pradhan,
    J. Comput. Phys. 105, 169-172 (1993).

29. Hot papers - Physical chemistry - Proposal of a chiral structure for the fullerene C76.
    D. E. Manolopoulos.
    The Scientist, Vol. 7, No. 7, p. 16 (1993).

28. A fullerene without a spiral.
    D. E. Manolopoulos and P. W. Fowler,
    Chem. Phys. Lett. 204, 1-7 (1993).

27. Possible symmetries of fullerene structures.
    P. W. Fowler, D. E. Manolopoulos, D. B. Redmond and R. P. Ryan,
    Chem. Phys. Lett. 202, 371-378 (1993).

26. Isomerisations of the fullerenes.
    P. W. Fowler, D. E. Manolopoulos and R. P. Ryan,
    Carbon 30, 1235-1250 (1992).

    Reprinted in:
    The Fullerenes, H. W. Kroto, J. E. Fisher and D. E. Cox, eds (Pergamon, Oxford, 1993).

25. An end to the search for the ground state of C84?
    D. E. Manolopoulos, P. W. Fowler, R. Taylor, H. W. Kroto and D. R. M. Walton,
    J. Chem. Soc. Faraday Trans. 88, 3117-3118 (1992).

24. The study of flux redistribution during molecular photodissociation: Adiabatic and diabatic analyses and application to the dissociation of CH3I.
    M. H. Alexander, C. Rist and D. E. Manolopoulos,
    J. Chem. Phys. 97, 4836-4845 (1992).

23. Electronic stability of fullerenes: Eigenvalue theorems for leapfrog carbon clusters.
    D. E. Manolopoulos, D. R. Woodall and P. W. Fowler,
    J. Chem. Soc. Faraday Trans. 88, 2427-2435 (1992).

22. Quantum flux redistribution during molecular photodissociation.
    D. E. Manolopoulos and M. H. Alexander,
    J. Chem. Phys. 97, 2527-2535 (1992).

21. Molecular graphs, point groups, and fullerenes.
    D. E. Manolopoulos and P. W. Fowler,
    J. Chem. Phys. 96, 7603-7614 (1992).

20. Favourable structures for higher fullerenes - Comment.
    D. E. Manolopoulos,
    Chem. Phys. Lett. 192, 330 (1992).

19. Hypothetical isomerisations of LaC82.
    D. E. Manolopoulos, P. W. Fowler and R. P. Ryan,
    J. Chem. Soc. Faraday Trans. 88, 1225-1226 (1992).

18. Stone-Wales pyracylene transformations of the isomers of C84.
    P. W. Fowler, D. E. Manolopoulos and R. P. Ryan,
    J. Chem. Soc. Chem. Comm. 408-410 (1992).

17. Magic numbers and stable structures for fullerenes, fullerides and fullerenium ions.
    P. W. Fowler and D. E. Manolopoulos,
    Nature 355, 428-430 (1992).

16. Structural proposals for endohedral metal-fullerene complexes.
    D. E. Manolopoulos and P. W. Fowler,
    Chem. Phys. Lett. 187, 1-7 (1991).

15. The higher fullerenes: A candidate for the structure of C78.
    P. W. Fowler, R. C. Batten and D. E. Manolopoulos,
    J. Chem. Soc. Faraday Trans. 87, 3103-3104 (1991).

14. Proposal of a chiral structure for the fullerene C76.
    D. E. Manolopoulos,
    J. Chem. Soc. Faraday Trans. 87, 2861-2862 (1991).

13. Theoretical studies of the fullerenes: C34 to C70.
    D. E. Manolopoulos, J. C. May and S. E. Down,
    Chem. Phys. Lett. 181, 105-111 (1991).

    Reprinted in:
    Physics and Chemistry of Fullerenes, P. W. Stephens, ed. (World Scientific, Singapore, 1993).

12. Quantum dynamics of the H + D2 to D + HD reaction: Comparison with experiment.
    M. D'Mello, D. E. Manolopoulos and R. E. Wyatt,
    J. Chem. Phys. 94, 5985 (1991).

11. Converged variational quantum scattering results for the 3-dimensional F + HD reaction.
    D. E. Manolopoulos, M. D'Mello, R. E. Wyatt and R. B. Walker,
    Chem. Phys. Lett. 169, 482-488 (1990).

10. Translational basis set contraction in variational reactive scattering.
    D. E. Manolopoulos, M. D'Mello and R. E. Wyatt,
    J. Chem. Phys. 93, 403-411 (1990).

9. Iterative solution in quantum scattering theory: The log derivative Kohn approach.
   D. E. Manolopoulos, R. E. Wyatt and D. C. Clary,
   J. Chem. Soc. Faraday Trans. 86, 1641-1648 (1990).

8. Converged variational quantum scattering results for the 3-dimensional F + D2 reaction.
   M. D'Mello, D. E. Manolopoulos and R. E. Wyatt,
   Chem. Phys. Lett. 168, 113-118 (1990).

7. H + H2(0,0) to H2(v',j') + H integral cross sections on the DMBE potential energy surface.
   D. E. Manolopoulos and R. E. Wyatt,
   J. Chem. Phys. 92, 810-812 (1990).

6. Quantum calculations on reactive collisions.
   D. E. Manolopoulos and D. C. Clary,
   Ann. Rep. C 86, 95-118 (1989).

5. Quantum reactive scattering via the log derivative version of the Kohn variational principle: General theory for bimolecular chemical reactions.
   D. E. Manolopoulos, M. D'Mello and R. E. Wyatt,
   J. Chem. Phys. 91, 6096-6102 (1989).

4. Calculations relating to the experimental observation of resonances in the H + H2 reaction.
   D. E. Manolopoulos and R. E. Wyatt,
   Chem. Phys. Lett. 159, 123-129 (1989).

3. Quantum scattering via the log derivative version of the Kohn variational principle.
   D. E. Manolopoulos and R. E. Wyatt,
   Chem. Phys. Lett. 152, 23-32 (1988).

2. A stable linear reference potential algorithm for solution of the quantum close-coupled equations in molecular scattering theory.
   M. H. Alexander and D. E. Manolopoulos,
   J. Chem. Phys. 86, 2044-2050 (1987).

1. An improved log derivative method for inelastic scattering.
   D. E. Manolopoulos,
   J. Chem. Phys. 85, 6425-6429 (1986).