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Representative publications of Tucker Carrington Jr.

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  1. M.S. KRISHNAN and T. CARRINGTON JR.,
    "Quantum Canonical Transformation of the Rotational-Vibrational Hamiltonian to Remove a Coriolis Term",
    J. Chem. Phys. 94, 461-477 (1991).

  2. H. WEI and T. CARRINGTON JR.,
    "The Discrete Variable Representation for a Triatomic Hamiltonian in Bond Length-Bond Angle Coordinates",
    J. Chem. Phys. 97, 3029-3037 (1992).

  3. M.J. BRAMLEY and T. CARRINGTON JR.,
    "A General Discrete Variable Method to Calculate Vibrational Energy Levels of Three- and Four-Atom Molecules",
    J. Chem. Phys. 99, 8519-8541 (1993).

  4. A. MCNICHOLS and T. CARRINGTON JR.,
    "Vibrational energy levels of formaldehyde calculated from an internal coordinate Hamiltonian using the Lanczos algorithm",
    Chem. Phys. Lett. 202, 464-470 (1993).

  5. G. CHARRON and T. CARRINGTON JR.
    "A Fourier-Lanczos Method to Calculate Energy Levels without Storing or Calculating Large Matrices",
    Mol. Phys. 79, 13-23 (1993).

  6. M.J. BRAMLEY, J.W. TROMP, T. CARRINGTON JR., and G.C. COREY,
    "Efficient Calculation of Highly Excited Vibrational Energy Levels of Floppy Molecules: The Band Origins of H3+ up to 35 000 cm-1",
    J. Chem. Phys. 100, 6175-6194 (1994).

  7. H. WEI and T. CARRINGTON JR.,
    "Discrete Variable Representations of Complicated Kinetic Energy Operators",
    J. Chem. Phys. 101, 1343-1360 (1994).

  8. M.J. BRAMLEY and T. CARRINGTON JR.,
    "Calculation of Triatomic Vibrational Eigenstates: Product or Contracted Basis Sets, Lanczos or Conventional Eigensolvers? What is the Most Efficient Combination?"
    J. Chem. Phys. 101, 8494-8507 (1994).

  9. P.-N. ROY and T. CARRINGTON JR.,
    "An Evaluation of Methods Designed to Calculate Energy Levels in a Selected Range and Application to a (1-d) Morse Oscillator and (3-d) HCN/HNC"
    J. Chem. Phys. 103, 5600-5612 (1995).

  10. D.S. YANG, M.Z. ZGIERSKI, D.M. RAYNER, P.A. HACKETT, A. MARTINEZ, D.R. SALAHUB, P.-N. ROY, and T. CARRINGTON JR.,
    "The Structure of Nb3O and Nb3O+ Determined by Pulsed Field Ionization-zero Kinetic Energy Photoelectron Spectroscopy and Density Functional Theory"
    J. Chem. Phys. 103, 5335-5342 (1995).

  11. H. WEI and T. CARRINGTON JR.,
    "A time-dependent calculation of the alignment and orientation of the CN fragment of the photodissociation of ICN"
    J. Chem. Phys. 105, 141-155 (1996).

  12. N.M. POULIN, M.J. BRAMLEY, T. CARRINGTON JR., H. KJAERGAARD, AND B. HENRY,
    "Calculation of Vibrational (J=0) Excitation Energies and Band Intensities of Formaldehyde Using the RRGM"
    J. Chem. Phys. 104, 7807-7820 (1996).

  13. O. A. SHARAFEDDIN, K. HINSEN, T. CARRINGTON JR., AND B. ROUX,
    "Mixed quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone"
    J. Comp. Chem. 18, 1760-1772 (1997).

  14. S. M. MILLER AND T. CARRINGTON JR.,
    "Calculation of reaction probabilities using wavepackets"
    Chem. Phys. Lett. 267, 417-421 (1997).

  15. H. WEI AND T. CARRINGTON JR.,
    "Explicit expressions for triatomic Eckart frames in Jacobi, Radau, and bond coordinates"
    J. Chem. Phys. 107, 2813-2818 (1997).

  16. H. WEI AND T. CARRINGTON JR.,
    "The triatomic Eckart-frame kinetic energy operator in bond coordinates"
    J. Chem. Phys. 107, 9493-9501 (1997).

  17. T. CARRINGTON JR.,
    "Rovibrational energy level calculations for molecules"
    Encyclopedia of Computational Chemistry, editor-in-chief, Paul von RaguÃf© Schleyer, volume 5 pages 3157-3166 (John Wiley & Sons) (1998).

  18. S. LEFEBVRE AND T. CARRINGTON JR.,
    "Vibrational polarizabilities of Na3 computed from density functional theory property surfaces and a variational vibrational calculation"
    Chem. Phys. Lett. 287, 307-314 (1998).

  19. H. WEI AND T. CARRINGTON JR.,
    "An exact Eckart-embedded kinetic energy operator in Radau coordinates for triatomic molecules"
    Chem. Phys. Lett. 287, 289-300 (1998).

  20. B. CROMP, M. TRIEST, T. CARRINGTON JR., AND C. REBER,
    "A direct-operation time-dependent method for calculating absorption spectra involving multiple electronic states and its application to trans-OsO2(oxalate)22- "
    Spectrochimica Acta A, special isssue entitled "Theoretical Spectroscopy: State of the Science", 55, 575-583 (1998).

  21. N. CHAKRABARTI, T. CARRINGTON JR., AND B. ROUX,
    "Rate Constants in Quantum Mechanical Systems: A rigorous and practical path-integral formulation for computer simulations"
    Chem. Phys. Lett., 293, 209-220 (1998).

  22. P. SARKAR, N. POULIN, AND T. CARRINGTON JR.,
    "Calculating ro-vibrational energy levels of triatomic molecule with a simple Lanczos method"
    J. Chem. Phys. 110, 10269-10274 (1999).

  23. SHI-WEI HUANG AND T. CARRINGTON JR.,
    "A comparison of filter diagonalisation methods with the Lanczos method for calculating vibrational enery levels"
    Chem. Phys. Lett. 312, 311-318 (1999).

  24. J. C. LIGHT AND T. CARRINGTON JR.,
    "Discrete variable representations and their utilization"
    Advances in Chemical Physics 114, 263-310 (2000).

  25. T. CARRINGTON JR.,
    "The advantage of writing kinetic energy operators in polyspherical curvilinear coordinates in terms of zi=cos ji"
    J. Chem. Phys. 112, 4413-4414 (2000).

  26. SHI-WEI HUANG AND T. CARRINGTON JR.,
    "A new iterative method for calculating energy levels and wavefunctions"
    J. Chem. Phys. 112, 8765-8771 (2000).

  27. XIAO-GANG WANG AND T. CARRINGTON JR.,
    "A simple method for deriving kinetic energy operators"
    J. Chem. Phys., 113, 7097-7101 (2000).

  28. XIAO-GANG WANG AND T. CARRINGTON JR.,
    "An exact kinetic energy operator for (HF)3 in terms of local polar and azimuthal angles"
    Canadian Journal of Physics Gerhard Herzberg Memorial Issue. 79, 623-639 (2001).

  29. SHI-WEI HUANG AND T. CARRINGTON JR.,
    "Using the symmetric quasi-minimal residuals method to accelerate an inexact spectral transform calculation of energy levels and wavefunctions"
    J. Chem. Phys. 114, 6485-6486 (2001).

  30. XIAO-GANG WANG AND T. CARRINGTON JR.,
    "The utility of constraining basis function indices when using the Lanczos algorithm to calculate vibrational energy levels"
    J. Phys. Chem., W. H. Miller special issue, J. Phys. Chem. A 105, 2575-2581 (2001).

  31. XIAO-GANG WANG AND T. CARRINGTON JR.,
    "A symmetry-adapted Lanczos method for calculating energy levels with different symmetries from a single set of iterations"
    J. Chem. Phys. 114, 1473-1477 (2001).

  32. XIAO-GANG WANG AND T. CARRINGTON JR.,
    " A six-dimensional variational calculation of the bending energy levels of HF trimer and DF trimer"
    J. Chem. Phys. 115 9781-9796 (2001)

  33. BILL POIRIER and T. CARRINGTON JR.,
    "Accelerating the calculation of energy levels and wavefunctions using an efficient preconditioner with an inexact spectral transform method"
    J. Chem. Phys. 114, 9254-9264 (2001).

  34. BILL POIRIER and T. CARRINGTON JR.,
    "A preconditioned inexact spectral transform method for calculating resonance energies and widths, as applied to HCO"
    J. Chem. Phys. 116 1215-1227 (2002).

  35. XIAO-GANG WANG AND T. CARRINGTON JR.,
    "New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms "
    J. Chem. Phys. 117 6923 (2002).

  36. R. J. LITTLEJOHN, M. CARGO, T. CARRINGTON JR., K. A. MITCHELL, AND BILL POIRIER
    "A general framework for discrete variable representation basis sets"
    J. Chem. Phys. 116 8691-8703 (2002)

  37. XIAO-GANG WANG and T. CARRINGTON JR.,
    "A finite basis representation Lanczos calculation of the bend energy levels of methane"
    J. Chem. Phys. 118, 6946-6956 (2003).

  38. T. CARRINGTON JR.,
    "Methods for calculating vibrational energy levels"
    Canadian Journal of Chemistry, 82 (Gerhard Herzberg Memorial Issue), 900-914 (2003).

  39. Xiao-Gang Wang and T. Carrington Jr.,
    "Using C3v symmetry with polyspherical coordinates for methane"
    J. Chem. Phys. 119, 94-100 (2003).

  40. XIAO-GANG WANG and T. CARRINGTON JR.,
    "Deficiencies of the bend symmetry coordinates used for methane"
    J. Chem. Phys. 118, 6260-6263 (2003).

  41. XIAO-GANG WANG and T. CARRINGTON JR.,
    "Using Lebedev grids, sine spherical harmonic and monomer contracted basis functions to calculate bending levels of HF trimer"
    J. Theo. Comput. Chem. 2 599-608 (2003)

  42. XIAO-GANG WANG and T. CARRINGTON JR.,
    "A contracted basis-Lanczos calculation of the vibrational levels of methane: solving the Schroedinger equation in nine dimensions "
    J. Chem. Phys. 119, 101-117 (2003).

  43. BILL POIRIER and T. CARRINGTON JR.,
    "Semiclassically optimised complex absorbing potentials of polynomial form: II Complex case"
    J. Chem. Phys. 119, 77-89 (2003).

  44. BILL POIRIER and T. CARRINGTON JR.,
    "Semiclassically optimised complex absorbing potentials of polynomial form: I Pure imaginary case"
    J. Chem. Phys. 118, 17-28 (2003).

  45. XIAO-GANG WANG and T. CARRINGTON JR.,
    "Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane"
    J. Chem. Phys. 121, 2937-2954 (2004).

  46. RICHARD DAWES and T. CARRINGTON JR.,
    "A multidimensional discrete variable representation obtained by simultaneous diagonalization"
    J. Chem. Phys. 121, 726-736 (2004).

  47. JEAN CHRISTOPHE TREMBLAY and T. CARRINGTON JR.,
    "Using preconditioned adaptive step size Runge-Kutta methods for solving the time dependent Schroedinger equation"
    J. Chem. Phys. 121, 11535-11541 (2004).

  48. JEAN CHRISTOPHE TREMBLAY AND TUCKER CARRINGTON JR.
    " Computing resonance energies, widths and wavefunctions using a Lanczos method in real arithmetic"
    . Chem. Phys. 122, 244107-1-244107-11 (2005).

  49. RICHARD DAWES and T. CARRINGTON JR.,
    "How to choose 1-D basis functions so that a very efficient multidimensional basis may be extracted from a direct product of the 1-D functions: energy levels of coupled systems with as many as 16 coordinates "
    J. Chem. Phys. 122 134101-1-134101-14 (2005).

  50. XIAO-GANG WANG, TUCKER CARRINGTON JR., JIAN TANG, A. R. W. MCKELLAR,
    "Theoretical and experimental study of the infrared rovibrational spectrum of He2N2O "
    J. Chem. Phys. 123 034301-1-034301-15 (2005).

  51. XIAO-GANG WANG and TUCKER CARRINGTON JR.,
    "Improving the calculation of ro-vibrational spectra of five-atom molecules with three identical atoms by using a C3$ symmetry adapted grid: applied to CH3D and CHD3"
    J. Chem. Phys. 123, 154303-1 -- 154303-14 (2005).

  52. SERGEI MANZHOS, XIAO-GANG WANG, RICHARD DAWES, and TUCKER CARRINGTON JR.,
    "A nested molecule-independent neural network approach for high-quality potential fits"
    J. Phys. Chem. 110, 5295-5304 (2006) (John Light Festschrift).

  53. RICHARD DAWES and TUCKER CARRINGTON JR.,
    "Using simultaneous diagonalization and trace minimization to make an efficient and simple multidimensional basis for solving the vibrational Schroedinger equation"
    J. Chem. Phys. 124, 054102-1-- 054102-11 (2006).

  54. ETIENNE LANTHIER, CHRISTIAN REBER, and TUCKER CARRINGTON JR.,
    "Vibronic coupling in square planar complexes of palladium(II) and platinum(II)"
    Chem. Phys. 34 (L. S. Cederbaum special issue), 12-34 (2006).

  55. JEAN CHRISTOPHE TREMBLAY AND TUCKER CARRINGTON JR.
    "Calculating vibrational energies and wavefunctions of vinylidene using a contracted basis with a locally re-orthogonalized coupled two-term Lanczos eigensolver"
    J. Chem. Phys. 125, 094311-1--094311-12 (2006).

  56. SERGEI MANZHOS AND TUCKER CARRINGTON JR.
    "A Random-Sampling High Dimensional Model Representation Neural Network for building potential energy surfaces"
    J. Chem. Phys. J. Chem. Phys. 125, 084109-1--084109-14 (2006).

  57. SERGEI MANZHOS AND TUCKER CARRINGTON JR.
    "Using neural networks to represent potential surfaces as sums of products"
    J. Chem. Phys. 194105-1--194105-5 (2006).

  58. XIAO-GANG WANG and TUCKER CARRINGTON JR.,
    "Comment on 'Optimization of Ground- and Excited-State Wave Functions and van der Waals Clusters' "
    Physical Review Letters 98, 119301 (2007).

  59. XIAO-GANG WANG and TUCKER CARRINGTON JR.,
    "Vibrational levels of Ar4 : new odd-parity bosonic states"
    J. Phys. Chem. A (Robert Wyatt Festschrift),

  60. SERGEI MANZHOS AND TUCKER CARRINGTON JR.
    "Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions"
    J. Chem. Phys. 127, 014103-1 -- 014103-10 (2007)

  61. JEAN CHRISTOPHE TREMBLAY AND TUCKER CARRINGTON JR.
    "A refined unsymmetric Lanczos eigensolver for computing accurate eigentriplets of a real unsymmetric matrix"
    Electronic Transactions on Numerical Analysis, 28, 95-113 (2007)

  62. XIAO-GANG WANG and TUCKER CARRINGTON JR.,
    "Vibrational energy levels of CH5+"
    J. Chem. Phys. 129 234102-1 -- 234102-13 (2008)

  63. SERGEI MANZHOS and TUCKER CARRINGTON JR.
    Using neural networks, optimized coordinates and high dimensional model representations to obtain a vinyl bromide potential surface
    J. Chem. Phys.129, 224104-1 -- 224104-8 (2008)

  64. JOEL BOWMAN, TUCKER CARRINGTON JR., and HANS-DIETER MEYER
    Quantum approaches for computing vibrational spectra of polyatomic molecules"
    Mol. Phys. 106, 2145-2182 (2008)

  65. XIAO-GANG WANG and TUCKER CARRINGTON JR.,
    " Using a nondirect product discrete variable representation for angular coordinates to compute vibrational levels of polyatomic molecules "
    J. Chem. Phys. 128, 194109-1 -- 194109-7 (2008).

  66. JIAN TANG, A. R. W. MCKELLAR, XIAO-GANG WANG and TUCKER CARRINGTON JR.,
    "Theoretical and experimental study of infrared spectra of He2CO2"
    Can. J. Phys. (Ron Lees and Colan Linton Festschrift) 87 417-423 (2009)

  67. XIAO-GANG WANG and TUCKER CARRINGTON JR.,
    A discrete variable representation method for studying the rovibrational quantum dynamics of molecules with more than three atoms
    J. Chem. Phys. 130 094101-1 -- 094101-8 (2009)

  68. XIAO-GANG WANG, TUCKER CARRINGTON JR., AND A. R. W. McKELLAR,
    "Theoretical and experimental study of the rovibrational spectrum of He2-CO"
    J. Phys.Chem. A 113 13331-13341 (2009). (Robert Field Festschrift)

  69. SERGEI MANZHOS and TUCKER CARRINGTON JR.,
    ""An improved neural network method for solving the Schrödinger equation"
    Canadian Journal of Chemistry . 87 864-871 (2009) (Tom Ziegler Festschrift)

  70. SERGEI MANZHOS, KOICHI YAMASHITA, and TUCKER CARRINGTON JR.,
    "Using a neural network based method to solve the vibrational Schrödinger equation for H2O”
    Chemical Physics Letters. 474 217-221 (2009) .

  71. JASON COOPER and TUCKER CARRINGTON JR.,
    "Computing vibrational energy levels by using mappings to fully exploit the structure of a pruned product basis"
    J. Chem. Phys. 130 214110-1 -- 214110-7 (2009)

  72. SERGEI MANZHOS, KOICHI YAMASHITA, and TUCKER CARRINGTON JR.,
    "Fitting sparse multidimensional data with low-dimensional terms "
    Computer Physics Communications 180 2002-2012 (2009)

  73. MIKE MCLEOD AND TUCKER CARRINGTON JR.,
    "Solving the time-dependent Schroedinger equation by discarding high-energy basis functions"
    Chem. Phys. Lett. 501 130-133 (2010)

  74. RICHARD DAWES, XIAO-GANG WANG, AHREN JASPER, AND TUCKER CARRINGTON JR.,
    "Nitrous oxide dimer: a new potential energy surface and ro-vibrational spectrum of the non-polar isomer"
    J. Chem. Phys. 133 134304-1 134304-14 (2010)

  75. N. MOHANKUMAR AND TUCKER CARRINGTON JR.,
    "A new approach for determining the time step when propagating with the Lanczos algorithm"
    Computer Physics Communications, 181 1859-1861 (2010)

  76. XIAO-GANG WANG AND TUCKER CARRINGTON JR.,
    "Theoretical study of the rovibrational spectrum of He2-OCS"
    Canadian Journal of Chemistry 88 779-786 (2010) (Russell Boyd Festschrift)

  77. SERGEI MANZHOS, KOICHI YAMASHITA, AND TUCKER CARRINGTON JR.,
    "Extracting Functional Dependence from Sparse Data and Dimensionality Reduction: Application to Potential Energy Surface Construction"
    Springer Lecture Notes in Computational Science and Engineering, 2010

  78. XIAO-GANG WANG, AND TUCKER CARRINGTON JR.,
    "Parallel methods for high dimensional quantum dynamics"
    Computer Physics Communications 181/3 455-461 (2010).

  79. XIAO-GANG WANG AND TUCKER CARRINGTON JR.,
    “Theoretical study of the rovibrational spectrum of He2-OCS”
    Canadian Journal of Chemistry 88 779-786 (2010) (Russell Boyd Festschrift)

  80. RICHARD DAWES, XIAO-GANG WANG, AHREN JASPER, AND TUCKER CARRINGTON JR.,
    “Nitrous oxide dimer: a new potential energy surface and ro-vibrational spectrum of the non-polar isomer”
    J. Chem. Phys. 133 134304-1 – 134304-14 (2010)

  81. N. MOHANKUMAR AND TUCKER CARRINGTON JR.,
    “A new approach for determining the time step when propagating with the Lanczos algorithm”
    Computer Physics Communications, 181 1859-1861 (2010)

  82. GUSTAVO AVILA AND TUCKER CARRINGTON JR.
    “Using non-product quadrature grids to solve the vibrational Schroedinger equation in 12D”
    J. Chem. Phys. 134 054126-1 -- 054126-16 (2011)

  83. XIAO-GANG WANG and TUCKER CARRINGTON JR.,
    “Theoretical study of the rovibrational spectrum of H2O-H2”
    J. Chem. Phys. 134 044313-1 – 044313-15 (2011)

  84. SERGEI MANZHOS, TUCKER CARRINGTON, AND KOICHI YAMASHITA, “
    Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111)”
    Surface Science 605 616-622 (2011)
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Last updated December 2008