PUBLICATIONS

  1. Komninos, N. Makri, and C. A. Nicolaides, "Electronic structure and the mechanism of autoionization for doubly excited states", Z. Phys. D 2, 105-122 (1986).
  2. C. A. Nicolaides, N. Makri and Y. Komninos, "Wave functions and autoionization of doubly excited states in momentum space", J. Phys. B 20, 4963-4972 (1987).
  3. N. Makri and W. H. Miller, "Basis set methods for describing the quantum mechanics of a ‘system’ interacting with a harmonic bath", J. Chem. Phys. 86, 1451-1457 (1987).
  4. N. Makri and W. H. Miller, "Monte Carlo integration with oscillatory integrands: implications for Feynman path integration in real time", Chem. Phys. Lett. 139, 10-14 (1987).
  5. N. Makri and W. H. Miller, "Time-dependent self-consistent field approximation for a reaction coordinate coupled to a harmonic bath: single and multiple configuration treatments", J. Chem. Phys. 87, 5781-5787 (1987).
  6. N. Makri and W. H. Miller, "Monte Carlo path integration for the real-time propagator", J. Chem. Phys. 89, 2170-2177 (1988).
  7. N. Makri and W. H. Miller, "Correct short time propagator for Feynman path integration by power series expansion in Dt", Chem. Phys. Lett. 151, 1-8 (1988).
  8. N. Makri and W. H. Miller, "Exponential power series expansion for the quantum time evolution operator", J. Chem. Phys. 90, 904-911 (1989).
  9. N. Makri and W. H. Miller, "A semiclassical tunneling model, for use in classical trajectory simulations", J. Chem. Phys. 91, 4026-4036 (1989).
  10. W. H. Miller, Y. T. Chang, and N. Makri, "Some new theoretical methods for treating reaction dynamics in polyatomic molecular systems", in Computational Advances in Organic Chemistry: Molecular Structure and Reactivity, edited by C. Ogretir and I. G. Csizmadia, Kluwer Academic Publishers, pp. 289-302 (1991).
  11. R. A. Harris, C. J. Grayce, N. Makri, and W. H. Miller, "A corrected exponential power series expansion of the position matrix elements of the time evolution operator for a system in the presence of a vector potential", J. Chem. Phys. 94, 4682-4683 (1991).
  12. N. Makri, "Effective non-oscillatory propagator for Feynman path integration in real time", Chem. Phys. Lett. 159, 489-498 (1989).
  13. N. Makri, "Feynman path integration in quantum dynamics", Comp. Phys. Commun. 63, 389-414 (1991).
  14. N. Makri, "Time-dependent self-consistent field approximation with explicit two-body correlations", Chem. Phys. Lett. 169, 541-548 (1990).
  15. N. Makri, "Accurate quantum mechanical calculation of thermally averaged reaction rate constants for polyatomic systems", J. Chem. Phys. 94, 4949-4958 (1991).
  16. N. Makri, "Time-dependent calculation of reaction rate constants: dynamical displacement operator treatment", J. Phys. Chem. 95, 10413-10419 (1991).
  17. N. Makri, "Improved Feynman propagators on a grid and nonadiabatic corrections within the path integral framework", Chem. Phys. Lett. 193, 435-444 (1992).
  18. N. Makri, "Real-time path integrals with quasi-adiabatic propagators: quantum dynamics of a system coupled to a harmonic bath", in Time-Dependent Quantum Molecular Dynamics, edited by J. Broeckhove and L. Lathouwers, Plenum Press, pp. 209-218 (1992).
  19. M. Topaler and N. Makri, "Multidimensional path integral calculations with quasi-adiabatic propagators: quantum dynamics of vibrational relaxation in linear hydrocarbon chains", J. Chem. Phys. 97, 9001-9015 (1992).
  20. N. Makri, "On smooth Feynman propagators for real-time path integrals", J. Phys. Chem. 97, 2417-2424 (1993).
  21. N. Makri, "Comment on ‘Monte Carlo evaluation of real-time Feynman path integrals for quantal many-body dynamics: distributed approximating functions and Gaussian sampling’", J. Phys. Chem. 97, 8105-8106 (1993).
  22. M. Topaler and N. Makri, "Quasi-adiabatic propagator path integral methods: exact quantum rate constants for condensed phase reactions", Chem. Phys. Lett. 210, 285-293 (1993).
  23. M. Topaler and N. Makri, "System-specific discrete variable representations for path integral calculations with quasi-adiabatic propagators", Chem. Phys. Lett. 210, 448-457 (1993).
  24. D. E. Makarov and N. Makri, "Tunneling dynamics in dissipative curve crossing problems", Phys. Rev. A 48, 3626-3635 (1993).
  25. D. E. Makarov and N. Makri, "Path integrals for dissipative systems by tensor multiplication: condensed phase quantum dynamics for arbitrarily long time", Chem. Phys. Lett. 221, 482-491 (1994).
  26. G. Ilk and N. Makri, "Real time path integral methods for a system coupled to an anharmonic bath", J. Chem. Phys. 101, 6708-6716 (1994).
  27. M. Topaler and N. Makri, "Quantum rates for a double well coupled to a dissipative bath: accurate path integral results and comparison with approximate theories", J. Chem. Phys. 101, 7500-7519 (1994).
  28. N. Makri and D. E. Makarov, "Tensor propagator for iterative quantum time evolution of reduced density matrices. I. Theory", J. Chem. Phys. 102, 4600-4610 (1995).
  29. N. Makri and D. E. Makarov, "Tensor propagator for iterative quantum time evolution of reduced density matrices. II. Numerical methodology", J. Chem. Phys. 102, 4611-4618 (1995).
  30. E. Sim and N. Makri, "Time-dependent discrete variable representations for quantum wavepacket propagation", J. Chem. Phys. 102, 5616-5625 (1995).
  31. N. Makri, "Numerical path integral techniques for long-time quantum dynamics of dissipative systems", J. Math. Phys. 36, 2430-2457 (1995).
  32. D. E. Makarov and N. Makri, "Stochastic resonance and nonlinear response in double quantum well structures", Phys. Rev. B 52, R2257-2260 (1995).
  33. D. E. Makarov and N. Makri, "Control of dissipative tunneling dynamics by continuous-wave electromagnetic fields: localization and large-amplitude coherent motion", Phys. Rev. E 52, 5863-5872 (1995).
  34. M. Topaler and N. Makri, "Path integral calculation of quantum nonadiabatic rates in model condensed phase reactions", J. Phys. Chem. 100, 4430-4436 (1996).
  35. E. Sim and N. Makri, "Tensor propagator with weight-selected paths for quantum dissipative dynamics with long-memory kernels", Chem. Phys. Lett. 249, 224-230 (1996).
  36. N. Makri, E. Sim, D. E. Makarov and M. Topaler, "Long-time quantum simulation of the primary charge separation in bacterial photosynthesis", Proc. Natl. Acad. Sci. U.S.A. 93, 3926-3931 (1996).
  37. E. Sim and N. Makri, "Filtered propagator functional for iterative dynamics of quantum dissipative systems", Comp. Phys. Commun. 99, 335-354 (1997).
  38. N. Makri and L. Wei, "Universal delocalization rate in driven dissipative two-level systems at high temperature", Phys. Rev. E 55, 2475-2479 (1997).
  39. N. Makri, "Stabilization of localized states in dissipative tunneling systems interacting with monochromatic fields", J. Chem. Phys. 106, 2286-2297 (1997).
  40. N. Makri, "Path integral methods", in The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III and P. R. Schreiner, John Wiley & Sons, Chichester (1998).
  41. N. Makri, "Path integral simulation of long-time dynamics in quantum dissipative systems", in Functional Integration: Basics and Applications, edited by C. DeWitt-Morette, P. Cartier and A. Folacci, Plenum Press, pp. 193-211 (1997).
  42. E. Sim and N. Makri, "Path integral simulation of charge transfer dynamics in photosynthetic reaction centers", J. Phys. Chem. 101, 5446-5458 (1997).
  43. K. M. Forsythe and N. Makri, "Path integral study of hydrogen diffusion in crystalline silicon", J. Chem. Phys. 108, 6819-6828 (1998).
  44. G. Taft and N. Makri, "Effects of periodic driving on asymmetric two-level systems coupled to dissipative environments", J. Phys. B 31, 209-226 (1998).
  45. N. Makri, "Tunneling in the condensed phase: barrier crossing and dynamical control", in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti and D. F. Coker, World Scientific, pp. 629-645 (1998).
  46. N. Makri, "Quantum dissipative dynamics: a numerically exact methodology", J. Phys. Chem., invited Feature Article 102, 4414-4427 (1998).
  47. N. Makri, "Dynamics of reduced density matrices: classical memory vs. quantum nonlocality", J. Chem. Phys. 109, 2994-2998 (1998).
  48. N. Makri and K. Thompson, "Semiclassical influence functionals for quantum systems in anharmonic environments", Chem. Phys. Lett. 291, 101-109 (1998).
  49. K. M. Forsythe and N. Makri, "Effects of frequency variation in modes orthogonal to the reaction path on condensed phase reaction rates", J. Mol. Structure (Theochem) 466, 103-110 (1999).
  50. K. Thompson and N. Makri, "Influence functionals with semiclassical propagators in combined forward-backward time", J. Chem. Phys. 110, 1343-1353 (1999).
  51. N. Makri, "The linear response approximation and its lowest order corrections: an influence functional approach", J. Phys. Chem. 103, 2823-2829 (1999).
  52. J. Shao and N. Makri, "The influence functional from a bath of coupled time-dependent harmonic oscillators", Phys. Rev. E 59, 269-274 (1999).
  53. K. Forsythe and N. Makri, "Dissipative tunneling in a bath of two-level sys-tems", Phys. Rev. B 60, 972-978 (1999).
  54. K. Thompson and N. Makri, "Rigorous forward-backward semiclassical formulation of many-body dynamics", Phys. Rev. E 59, R4729-R4732 (1999).
  55. N. Makri, " Time-dependent quantum methods for large systems", Ann. Rev. Phys. Chem. 50, 167-191 (1999).
  56. J. Shao and N. Makri, "Forward-backward semiclassical dynamics without prefactors", J. Phys. Chem. (Letter) 103, 7753-7756 (1999).
  57. J. Ray and N. Makri, "Short range coherence in the energy transfer of photosynthetic light harvesting systems", J. Phys. Chem. 103, 9417-9422 (1999).
  58. J. Shao and N. Makri, "Forward-backward semiclassical dynamics with linear scaling", J. Phys. Chem. 103, 9479-9486 (1999).
  59. O. Kühn and N. Makri, "Forward-backward semiclassical calculation of spec-tral lineshapes: in a rare gas cluster", J. Phys. Chem. 103, 9487-9493 (1999).
  60. N. Makri, "Iterative evaluation of the path integral for a system coupled to an anharmonic bath", J. Chem. Phys. (Rapid Commun.) 111, 6164-6167 (1999).
  61. N. Makri and J. Shao, "On the dissipative properties of coherent radiation", Z. Physik. Chemie 214, 1187-1192 (2000).
  62. J. Shao and N. Makri, "Forward-backward semiclassical dynamics in the interaction representation", J. Chem. Phys. 113, 3681-3685 (2000).
  63. N. Makri, "Localization of dissipative tunneling systems driven by monochromatic light", in Advances in Multiphoton Processes and Spectroscopy 14 (Quantum Control of Molecular Reaction Dynamics: Proceedings of the US-Japan Work-shop, eds. R. J. Gordon and Y. Fujimura, World Scientific, Singapore), pp. 266-285, 2001.
  64. E. Jezek and N. Makri, "Finite temperature correlation functions via forward-backward semiclassical dynamics", J. Phys. Chem. 105, 2851-2857 (2001).
  65. N. Makri, "Forward-backward semiclassical dynamics", in Fluctuating Paths and Fields, eds. W. Janke, A. Pelster, H.-J. Schmidt, and M. Bachmann, World Scientific, Singapore, 2001.
  66. J. Shao and N. Makri, "Iterative path integral calculation of quantum correlation functions for dissipative systems", Chem. Phys. 268, 1-10 (2001).
  67. N. Makri and J. Shao, "Semiclassical time evolution in the forward-backward stationary phase limit", Proceedings of ACS Symposium on "Accurate description of low-lying electronic states and potential energy surfaces", Oxford University Press (2002).
  68. J. Shao and N. Makri, "Iterative path integral formulation of equilibrium correlation functions for quantum dissipative systems", J. Chem. Phys. 116, 507-514 (2002).
  69. Y. Zhao and N. Makri, "Quasiclassical dynamics methods from semiclassical approximations", Chem. Phys. 280, 135-151 (2002).
  70. N. Makri and W. H. Miller, "Coherent state semiclassical initial value representation for the Boltzmann operator in thermal correlation functions", J. Chem. Phys. 116, 9207-9212 (2002).
  71. N. Makri, "Monte Carlo Evaluation of Forward-Backward Semiclassical Correlation Functions with a Quantized Coherent State Density", J. Phys. Chem. B 106, 8390-8398 (2002).
  72. Y. Zhao and N. Makri, "Bohmian vs. semiclassical description of interference phenomena", J. Chem. Phys. 119, 60-67 (2003).
  73. N. J. Wright and N. Makri, "Forward-backward semiclassical dynamics for condensed phase time correlation functions", J. Chem. Phys. 119, 1634-1642 (2003).
  74. A. Nakayama and N. Makri, "Forward-backward semiclassical dynamics for quantum fluids using pair propagators: application to liquid para-hydrogen", J. Chem. Phys. 119, 8592-8605 (2003).
  75. K. Dong and N. Makri, "Optimizing terahertz emission from double quantum wells", Chem. Phys. 296, 273-279 (2004).
  76. N. Makri, "Forward-backward quantum dynamics for time correlation functions", J. Phys. Chem. 108, 806-812 (2004).
  77. N. J. Wright and N. Makri, "Phase space features and statistical aspects of forward-backward semiclassical dynamics", J. Phys. Chem. B 108, 6816-6825 (2004).
  78. C. P. Lawrence, A. Nakayama, N. Makri and J. L. Skinner, "Quantum dynamics of simple fluids", J. Chem. Phys. 120, 6621-6624 (2004).
  79. J. Liu and N. Makri, "Monte Carlo Bohmian dynamics from trajectory stability properties", J. Phys. Chem. A 108, 5408-5416 (2004).
  80. A. Nakayama and N. Makri, "Forward-backward semiclassical dynamics for systems of indistinguishable particles", Chem. Phys. 304, 147-158 (2004).
  81. K. Dong and N. Makri, "Quantum stochastic resonance in the strong field limit", Phys. Rev. A 70, 042101 (2004).
  82. N. Makri, A. Nakayama and N. Wright, "Forward-backward semiclassical simulation of dynamical properties in liquids", invited review, J. Theor. Comp. Chem. 3, 391-417 (2004).
  83. N. Makri, "Information guided noise reduction for Monte Carlo integration of oscillatory functions", Chem. Phys. Lett. 400, 446-452 (2004).
  84. J. Liu and N. Makri, "Bohm's formulation in imaginary time: Estimation of energy eigenvalues", Mol. Phys. 103, 1083-1090 (2005).
  85. A. Nakayama and N. Makri, "Simulation of dynamical properties of normal and superfluid helium", Proc. Nat. Acad. Sci. U.S.A. 102, 4230-4234 (2005).

  86. J. Liu and N. Makri, “Symmetries and detailed balance in forward-backward semiclassical dynamics”, Chem. Phys. 322, 23-29 (2006).

  87. J. Liu, A. Nakayama and N. Makri, "Long-time behavior of quantized distributions in forward-backward semiclassical dynamics", Mol. Phys. 104, 1267 (2006).

  88. A. Nakayama and N. Makri, "Symmetrized correlation functions for liquid para-hydrogen using complex-time pair-product propagators", J. Chem. Phys. 125, 024503 (2006).

  89. J. Kegerreis and N. Makri, "Optimized Monte Carlo sampling in forward-backward semiclassical dynamics", J. Chem. Phys. 125, 024503 (2006).

  90. E. Bukhman and N. Makri, “Forward-backward semiclassical dynamics with information-guided noise reduction for a molecule in solution”, J. Phys. Chem. A 111, 11320-11327 (2007).

  91. N. Makri, “Equilibrium and dynamical path integral methods in bacterial photosynthesis”, in Biophysical Techniques in Photosynthesis, Volume II (Thijs J. Aartsma and Jörg Matysik, eds.), Series Advances in Photosynthesis and Respiration, Vol. 26, Springer, Dordrecht (2008).

  92. J. Chen and N. Makri, “Forward-backward semiclassical dynamics with single-bead coherent state density”, Mol. Phys. 106, 443-453 (2008).

  93. J. Kegerreis, A. Nakayama and N. Makri, “Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators”, J. Chem. Phys. 128, 184509 (2008).

  94. V. Jadhao and N. Makri, “Iterative Monte Carlo for quantum dynamics”, J. Chem. Phys. Communication (submitted).