MCTDH References
  1. H.-D. Meyer, U. Manthe, and L.S. Cederbaum.
    The multi-configurational time-dependent Hartree approach.
    Chem.Phys.Lett. 165 (1990), 73.

  2. U. Manthe, H.-D. Meyer, and L.S. Cederbaum.
    Wave-packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl.
    J.Chem.Phys. 97 (1992), 3199.

  3. U. Manthe, H.-D. Meyer, and L.S. Cederbaum.
    Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2.
    J.Chem.Phys. 97 (1992), 9062.

  4. U. Manthe and A.D. Hammerich.
    Wavepacket dynamics in five dimensions. Photodissociation of methyl iodide.
    Chem.Phys.Lett. 211 (1993), 7.

  5. H.-D. Meyer, U. Manthe, and L.S. Cederbaum.
    The multi-configuration Hartree approach.
    In Numerical Grid Methods and their Application to Schrödinger's Equation (Dordrecht, 1993), C.Cerjan, Ed., Kluwer Academic Publishers, pp.141-152.

  6. A.P.J. Jansen.
    A multiconfiguration time-dependent Hartree approximation based on natural single-particle states.
    J.Chem.Phys. 99 (1993), 4055.

  7. U. Manthe.
    Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single-particle states.
    J.Chem.Phys. 101 (1994), 2652.

  8. A.P.J. Jansen.
    Response to Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single-particle states.
    J.Chem.Phys. 101 (1994), 2654.

  9. A.D. Hammerich, U. Manthe, R. Kosloff, H.-D. Meyer, and L.S. Cederbaum.
    Time-dependent photodissociation of methyl iodide with five active modes.
    J.Chem.Phys. 101 (1994), 5623.

  10. J.-Y. Fang and H. Guo.
    Multiconfiguration time-dependent Hartree studies of the CH3I/MgO photodissociation dynamics.
    J.Chem.Phys. 101 (1994), 5831.

  11. J.-Y. Fang and H. Guo.
    Four-dimensional quantum dynamics of the CH3I/MgO photodissociation.
    Chem.Phys.Lett. 235 (1995), 341.

  12. J.-Y. Fang and H. Guo.
    Multiconfiguration time-dependent Hartree studies of the Cl2Ne vibrational predissociation dynamics.
    J.Chem.Phys. 102 (1995), 1944.

  13. L. Liu, J.-Y. Fang, and H. Guo.
    How many configurations are needed in a time-dependent Hartree treatment of the photodissociation of ICN?
    J.Chem.Phys. 102 (1995), 2404.

  14. J.-Y. Fang and H. Guo.
    Quantum dynamics within the multiconfiguration time-dependent Hartree approximation.
    J.Mol.Struct.(Theochem) 341 (1995), 201.

  15. A. Jäckle and H.-D. Meyer.
    Reactive scattering using the multiconfiguration time-dependent Hartree approximation: General aspects and application to the collinear H+H2 -> H2+H reaction.
    J.Chem.Phys. 102 (1995), 5605.

  16. A.P.J. Jansen and H. Burghgraef.
    MCTDH study of CH4 dissociation on Ni (111).
    Surf.Sci. 344 (1995), 149.

  17. A. Capellini and A.P.J. Jansen.
    Convergence study of multi-configuration time-dependent Hartree simulations: H2 scattering from LiF(001).
    J.Chem.Phys. 104 (1996), 3366.

  18. U.Manthe and F.Matzkies.
    Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates.
    Chem.Phys.Lett. 252 (1996), 71.

  19. A. Jäckle and H.-D. Meyer.
    Product representation of potential energy surfaces.
    J.Chem.Phys. 104 (1996), 7974.

  20. G. Worth, H.-D. Meyer, and L.S. Cederbaum.
    The effect of a model environment on the S2 absorption spectrum of pyrazine: A wavepacket study treating all 24 vibrational modes.
    J.Chem.Phys. 105 (1996), 4412.

  21. A. Jäckle and H.-D. Meyer.
    Time-dependent calculation of reactive flux employing complex absorbing potentials: General aspects and application within MCTDH.
    J.Chem.Phys. 105 (1996), 6778.

  22. U. Manthe.
    A time-dependent discrete variable representation for (multi-configuration) Hartree methods.
    J.Chem.Phys. 105 (1996), 6989.

  23. M. Ehara, H.-D. Meyer, and L.S. Cederbaum.
    Multiconfiguration time-dependent Hartree (MCTDH) study on the rotational and diffractive inelastic molecule-surface scattering.
    J.Chem.Phys. 105 (1996), 8865.

  24. F. Matzkies and U. Manthe.
    A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants.
    J.Chem.Phys. 106 (1997), 2646.

  25. T. Gerdts and U. Manthe.
    The resonance Raman spectrum of CH3I: An application of the MCTDH approach.
    J.Chem.Phys. 107 (1997), 6584.

  26. M.H. Beck and H.-D. Meyer.
    An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method.
    Z.Phys.D 42 (1997), 113.

  27. F. Matzkies and U. Manthe.
    Accurate quantum calculations of thermal rate constants employing MCTDH: H2 + OH -> H + H2O and D2 + OH -> D + DOH.
    J.Chem.Phys. 108 (1998), 4828.

  28. R. Milot and A.P.J. Jansen.
    Ten-dimensional wave packet simulations of methane scattering.
    J.Chem.Phys. 109 (1998), 1966

  29. A. Jäckle and H.-D. Meyer.
    Calculation of H + H2 and H + D2 reaction probabilities within the multiconfiguration time-dependent Hartree approach employing an adiabatic correction scheme.
    J.Chem.Phys. 109 (1998), 2614

  30. G. Worth, H.-D. Meyer, and L.S. Cederbaum.
    Relaxation of a system with a conical intersection coupled to a bath: A Benchmark 24-dimensional wave packet study treating the environment explicitly.
    J.Chem.Phys. 109 (1998), 3518

  31. A. Jäckle and H.-D. Meyer.
    Product representation of potential energy surfaces II.
    J.Chem.Phys. 109 (1998), 3772

  32. H.-D. Meyer.
    Multiconfiguration time-dependent Hartree method.
    In: "The Encyclopedia of Computational Chemistry" (Chichester, 1998), P.v.R. Schleyer et. al., Eds., John Wiley and Sons, pp. 3011-3018.

  33. F. Matzkies and U. Manthe.
    Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach.
    J.Chem.Phys. 110 (1999), 88.

  34. A. Jäckle, M.-C. Heitz, and H.-D. Meyer.
    Reaction cross section for the H + D2 (v=0,1) system for collision energies up to 2.5 eV: A multi-configuration time-dependent Hartree (MCTDH) wavepacket propagation study.
    J.Chem.Phys. 110 (1999), 241

  35. A. Raab, G. Worth, H.-D. Meyer, and L.S. Cederbaum.
    Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model hamiltonian.
    J.Chem.Phys. 110 (1999), 936

  36. G. Worth, H.-D. Meyer, and L.S. Cederbaum.
    State filtering by a bath: up to 24 mode model numerically exact wavepacket propagations.
    Chem.Phys.Lett. 229 (1999), 451

  37. U. Manthe, W. Bian and H.-J. Werner
    Quantum-mechanical calculation of the thermal rate constant for the H2 + Cl -> H + HCl reaction.
    Chem.Phys.Lett. 313 (1999), 647.

  38. I. Burghardt, H.-D. Meyer, and L.S. Cederbaum.
    Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method.
    J.Chem.Phys. 111 (1999), 2927.

  39. A. Raab, I. Burghardt, and H.-D. Meyer.
    The multiconfiguration time-dependent Hartree method generalized to the propagation of density operators.
    J.Chem.Phys. 111 (1999), 8759.

  40. M. H. Beck, A. Jäckle, G. A. Worth and H.-D. Meyer.
    The multiconfiguration time-dependent Hartree method: A highly efficient algorithm for propagating wavepackets.
    Physics Reports 324 (2000), 1.

  41. F. Matzkies and U. Manthe.
    Combined iterative diagonalization and statistical sampling in accurate rate calculations: Rotational effects in O + HCl -> OH + Cl
    J.Chem.Phys. 112 (2000), 130.

  42. R. Milot and A.P.J. Jansen.
    Energy distribution analysis of the wavepacket simulations of CH4 and CD4 scattering.
    Surface Science 452 (2000), 179.

  43. R. Milot and A.P.J. Jansen.
    Bond breaking in vibrationally excited Methane on transition-metal catalysts.
    Phys.Rev.B 61 (2000), 15657.

  44. G. A. Worth.
    Accurate wave packet propagation for large molecular systems: The multiconfiguration time-dependent Hartree (MCTDH) method with selected configurations.
    J.Chem.Phys. 112 (2000), 8322.

  45. A. Raab, and H.-D. Meyer.
    A numerical study on the performance of the multiconfiguration time-dependent Hartree method for density operators.
    J.Chem.Phys. 112 (2000), 10718.

  46. A. Raab, and H.-D. Meyer.
    Multiconfigurational expansions of density operators: equations of motion and their properties.
    Theor.Chem.Acc. 104 (2000), 358.

  47. F. Huarte-Larranaga and U. Manthe.
    Full dimensional quantum calculations of the CH4 + H -> CH3 + H2 reaction rate.
    J.Chem.Phys. 113 (2000), 5115.

  48. Uwe Manthe and Frank Matzkies.
    Rotational effects in the H2 + OH -> H + H2O reaction rate: Full-dimensional close-coupling results.
    J.Chem.Phys. 113 (2000), 5725.

  49. Haobin Wang.
    Basis set approach to the quantum dissipative dynamics: Application of the multiconfiguration time-dependent Hartree method to the spin-boson problem.
    J.Chem.Phys. 113 (2000), 9948.

  50. H. Köppel, M. Döscher and S. Mahapatra
    Femtosecond wavepacket dynamics on strongly coupled potential energy surfaces.
    Int. J. Quant. Chem. 80 (2000), 942.

  51. M.-C. Heitz and H.-D. Meyer.
    Rotational and diffractive inelastic scattering of a diatom on a corrugated surface: A multiconfiguration time-dependent Hartree (MCTDH) study on N2/LiF(001).
    J.Chem.Phys. 114 (2001), 1382.

  52. F. Huarte-Larranaga and U. Manthe.
    Quantum Dynamics of the CH4 + H -> CH3 + H2 Reaction: Full-dimensional and reduced dimensionality rate canstant calculations.
    J.Phys.Chem.A 105 (2001), 2522-2529.

  53. G. A. Worth.
    Quantum dynamics using pseudo-particle trajectories: A new approach based on the multiconfiguration time-dependent Hartree method.
    J.Chem.Phys. 114 (2001), 1524.

  54. M. H. Beck and H.-D. Meyer.
    Efficiently computing bound-state spectra: A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods.
    J.Chem.Phys. 114 (2001), 2036.

  55. S. Sukiasyan and H.-D. Meyer.
    On the effect of initial rotation on reactivity. A multi-configuration time-dependent Hartree (MCTDH) wave-packet propagation study on the H+D2 and D+H2 reactive scattering systems.
    J.Phys.Chem A. 105 (2001), 2604.

  56. F. Gatti, M. Beck, G. A. Worth, H. -D. Meyer.
    A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods : Application to HO2.
    PCCP 3 (2001), 1576.

  57. S. Mahapatra, G. A. Worth, H. -D. Meyer, L. S. Cederbaum and H. Köppel.
    The A2p;   B2B2   photoelectron bands of allene beyond the linear coupling scheme: An ab initio dynamical study including all fifteen vibrational modes.
    J.Phys.Chem A. 105 (2001), 5567.

  58. Chr. Cattarius, G. A. Worth, H. -D. Meyer, and L. S. Cederbaum.
    All mode dynamics at the conical intersection of an octa-atomic molecule: Multi-configuration time-dependent Hartree (MCTDH) investigation on the butatrien cation.
    J.Chem.Phys. 115 (2001), 2088.

  59. Haobin Wang, Michael Thoss, and W.H. Miller.
    Systematic convergence in the dynamical hybrid approach for complex systems: A numerical exact methodology.
    J.Chem.Phys. 115 (2001), 2979.

  60. Michael Thoss, Haobin Wang, and W.H. Miller.
    Self-consistent hybrid approach for complex systems: Application to the spin-boson model with Debye spectral density.
    J.Chem.Phys. 115 (2001), 2991.

  61. C. Meier and U. Manthe.
    Full-dimensional quantum study of the vibrational predissociation of the I2...Ne2 cluster.
    J.Chem.Phys. 115 (2001), 5477.

  62. U. Manthe and F. Huarte-Larranaga
    Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation.
    Chem.Phys.Lett 349 (2001), 321-328.

  63. Fermin Huarte-Larranaga and U. Manthe.
    Vibrational excitation in the transition state: The CH4 + H -> CH3 + H2 reaction rate constant in an extended temperature interval.
    J.Chem.Phys. 116 (2002), 2863.

  64. H. Nauendorf, G. A. Worth, H.-D. Meyer, and O. Kühn.
    Multi-configuration time-dependent Hartree Dynamics on an ab initio Reaction Surface: Ultrafast Laser -Driven Proton Motion in Phthalic Acid Monomethylester.
    J.Phys.Chem A. 106 (2002), 719.

  65. T.N. Rescigno, W.A. Isaacs, A.E. Orel, H.-D. Meyer, and C.W. McCurdy.
    Theoretical study of resonant vibrational excitation of CO2 by electron impact.
    Phys.Rev. A 65 (2002), 032716.

  66. S. Sukiasyan and H.-D. Meyer.
    Reaction cross sections for the H+D2(v0=1) and D+H2 (v0=1) systems. A multi-configuration time-dependent Hartree (MCTDH) wave packet propagation study.
    J.Chem.Phys. 116 (2002), 10641.

  67. H. Köppel, M. Döscher, I. Baldea, H.-D. Meyer and P.G. Szalay
    Multistate vibronic interactions in the benzene radical cation. II: Quantum dynamical simulations.
    J.Chem.Phys. 117 (2002), 2657.

  68. F. Huarte-Larranaga and U. Manthe
    Accurate quantum dynamics of a combustion reaction: Thermal rate constants of   O(3P) + CH4(X1 A1) ->   OH(X2 Pi) + CH3(X2 A''2).
    J.Chem.Phys. 117 (2002), 4635.

  69. M. Thoss and H. Wang
    Quantum Dynamical Simulation of Ultrafast Photoinduced Electron Transfer Processes in a Mixed-Valence Compound
    Chem. Phys. Lett. 358 (2002), 298.

  70. U. Manthe
    Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems.
    J. Theor. Comp. Chem. 1 (2002), 153.

  71. M. Nest and H.-D. Meyer
    Benchmark calculations on high-dimensional Henon-Heiles potentials with the multi-configuration time dependent Hartree (MCTDH) method.
    J.Chem.Phys. 117 (2002), 10499.

  72. J. Trin, M. Monnerville, B. Pouilly and H.-D. Meyer
    Photodissociation of the ArHBr complex investigated with the multiconfiguration time-dependent Hartree (MCTDH) approach.
    J.Chem.Phys. 118 (2003), 600.

  73. G. A. Worth and I. Burghardt
    Full quantum mechanical molecular dynamics using Gaussian Wavepackets.
    Chem.Phys.Lett 368 (2003), 502.

  74. C.W. McCurdy, W.A. Isaacs, H.-D. Meyer, and T.N. Rescigno
    Resonant vibrational excitation of CO2 by electron impact:   Nuclear dynamics on the coupled components of the 2PIu resonance.
    Phys.Rev. A 67 (2003), 042708--1-19.

  75. F. Huarte-Larranaga and U. Manthe
    Quantum mechanical calculation of the OH + HCl --> H2O + Cl   reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results.
    J.Chem.Phys. 118 (2003), 8261.

  76. H.-D. Meyer and G. A. Worth
    Quantum molecular dynamics: Propagating wavepackets and density operators using the Multi-configuration time-dependent Hartree (MCTDH) method.
    Theor. Chem. Acc. 109 (2003), 251.

  77. M. Nest and H.-D. Meyer
    Dissipative quantum dynamics of anharmonic oscillators with the multi-configuration time dependent Hartree (MCTDH) method.
    J.Chem.Phys. 119 (2003), 24.

  78. H. Wang and M. Thoss
    Multilayer formulation of the multiconfiguration time-dependent Hartree theory.
    J.Chem.Phys. 119 (2003), 1289.

  79. H. Wang and M. Thoss
    Theoretical study of ultrafast photoinduced electron transfer processes in mixed-valence systems.
    J.Phys.Chem.A 107 (2003), 2126.

  80. D. Egorova, M. Thoss, W. Domcke, and H. Wang
    Modeling of ultrafast electron-transfer processes: Validity of multilevel Redfield theory.
    J.Chem.Phys. 119 (2003), 2761.

  81. M. Petkovic and O. Kühn
    Multidimensional Hydrogen Bond Dynamics in Salicylaldimine: Coherent Nuclear Wave Packet Motion versus Intamolecular Vibrational Energy Redistribution.
    J.Phys.Chem A 107 (2003), 8458.

  82. M. Thoss, W. Domcke, and H. Wang
    Theoretical study of vibrational wave-packet dynamics in electron-transfer systems.
    Chem.Phys. 296 (2004), 217.

  83. G. A. Worth, H.-D. Meyer, and L. S, Cederbaum
    Multidimensional Dynamics involving a Conical Intersection: Wavepacket calculations using the MCTDH method.
    In: Conical Intersections
    Edited by: W. Domcke, D. R. Yarkony, and H. Köppel
    Advanced Series in Physical Chemistry -- Vol. 15, (2004), 573
    World Scientific Publishing Co.

  84. F. Richter, M. Hochlaf, P. Rosmus, F. Gatti and H.-D. Meyer
    A study on the mode-selective trans-cis isomerisation in HONO using ab initio methodology.
    J.Chem.Phys. 120 (2004), 1306.

  85. F. Richter, P. Rosmus, F. Gatti and H.-D. Meyer
    Time-dependent Wavepacket Study on trans-cis Isomerisation of HONO.
    J.Chem.Phys. 120 (2004), 6072.

  86. Chr. Iung, F. Gatti and H.-D. Meyer
    Intramolecular vibrational energy redistribution in highly excited Fluoroform Molecule: A quantum mechanical study using the MCTDH algorithm.
    J.Chem.Phys. 120 (2004), 6992.

  87. D. J. Haxton, Z. Zhang, H.-D. Meyer, T. N. Rescigno and C. W. McCurdy
    Dynamics of dissociative attachment of electrons to water through the 2B1 metastable state of the anion.
    Phys.Rev. A 69 (2004), 062714.

  88. B. Lasorne, F. Gatti, E. Baloitcha , H.-D. Meyer, and M. Desouter-Lecomte
    Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN -> CNH isomerization.
    J.Chem.Phys. 121 (2004), 644.

  89. F. Gatti and H.-D. Meyer
    Intramolecular vibrational energy redistribution in Toluene: A nine dimensional quantum mechanical study using the MCTDH algorithm.
    Chem.Phys. 304 (2004), 3.

  90. H. Köppel, E. V. Gromov, and A. B. Trofimov
    Multi-mode-multi-state quantum dynamics of key five-membered heterocycles: spectroscopy and ultrafast internal conversion.
    Chem.Phys. 304 (2004), 35.

  91. M. Petkovic and O. Kühn
    Ultrafast wave packet dynamics of an intramolecular hydrogen transfer system: from vibrational motion to reaction control.
    Chem.Phys. 304 (2004), 91.

  92. M. Thoss, I. Kondov, and H. Wang
    Theoretical study of ultrafast heterogeneous electron transfer reactions at dye-semiconductor interfaces.
    Chem.Phys. 304 (2004), 169.

  93. R. van Harrevelt and U. Manthe
    Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100).
    J.Chem.Phys. 121 (2004), 3929.

  94. E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Köppel, J. Schirmer, H.-D. Meyer, and L. S. Cederbaum
    Theoretical study of excitations in furan: Spectra and molecular dynamics.
    J.Chem.Phys. 121 (2004), 4585.

  95. A. Viel, R. Krawczyk, U. Manthe, and W. Domke
    Photoinduced dynamics of ethene in the N, V, Z valence states: A six dimensional nonadiabatic quantum dynamics investigation.
    J.Chem.Phys. 120 (2004), 11000-11010.

  96. U. Manthe, G. Capecchi and H.-J. Werner
    The effect of spin-orbit coupling on the thermal rate constant of H2 + Cl -> H + HCl reaction.
    PCCP 6 (2004), 5026-5030.

  97. R. van Harrevelt and U. Manthe
    Degeneracy in discrete variable representations: General considerations and appliction to the multiconfigurational time-dependent Hartree approach.
    J.Chem.Phys. 121 (2004), 5623.

  98. T. Wu, H.-J. Werner, and U. Manthe
    First Principles Theory for the H + CH4 -> H2 + CH3 Reaction.
    Science 306 (2004), 2227.

  99. M. D. Coutinho-Neto, A. Viel, and U. Manthe
    The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations.
    J.Chem.Phys. 121 (2004), 9207.

  100. Christoph Cattarius and Hans-Dieter Meyer
    Multi-dimensional density operator propagations in open systems: Model studies on vibrational relaxation and surface sticking processes.
    J.Chem.Phys. 121 (2004), 9283.

  101. Oriol Vendrell and Hans-Dieter Meyer
    Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time-dependent Hartree method.
    J.Chem.Phys. 122 (2005), 104505, 1-11.

  102. O. Kühn
    Multidimensional vibrational quantum dynamics of CO-heme compounds: Ultrafast IVR mediated Fe-CO bond-breaking after CO excitation?
    Chem.Phys.Lett. 402 (2005), 48-53.

  103. K. Giese, H. Ushiyama, K. Takatsuka and O. Kühn
    Dynamical hydrogen atom tunneling in dichlorotropolone: A combined quantum, semiclassical, and classical study.
    J.Chem.Phys. 122 (2005), 124307.

  104. L. S. Cederbaum, E. Gindensperger and I. Burghard
    Short-time dynamics through conical intersections in macrosystems.
    Phys. Rev. Lett. 94 (2005), 113003.

  105. B.Pouilly, M. Monnerville, F. Gatti and H.-D. Meyer
    Wave packet study of the UV photodissociation of the Ar2HBr complex.
    J.Chem.Phys. 122 (2005), 184313.

  106. R. van Harrevelt, K. Honkala, J. K. Nřrskov, and U. Manthe
    The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations.
    J.Chem.Phys. 122 (2005), 234702.

  107. S. Woittequand, C. Toubin, B.Pouilly, M. Monnerville, S. Briquez, and H.-D. Meyer
    Photodissociation of a HCl molecule adsorbed on ice.
    Chem.Phys.Lett. 406 (2005), 202-209.

  108. S. Zöllner, H.-D. Meyer, and P. Schmelcher
    Multi-electron giant dipole resonances of atoms in crossed electric and magnetic fields.
    Europhysics Letters 71 (2005), 373-379.

  109. K. Giese and O. Kühn
    The all-Cartesian reaction plane Hamiltonian: Formulation and application to the H-atom transfer in tropolone.
    J.Chem.Phys. 123 (2005), 054315.

  110. R. van Harrevelt and U. Manthe
    Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.
    J.Chem.Phys. 123 (2005), 064106.

  111. S. Zöllner, H.-D. Meyer, and P. Schmelcher
    N-electron giant dipole states in crossed electric and magnetic fields.
    Physical Review A 72 (2005), 033416.

  112. Rob van Harrevelt and Uwe Manthe
    Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations.
    J.Chem.Phys. 123 (2005), 124706.

  113. F. Gatti, F. Otto, S. Sukiasyan, and H.-D. Meyer
    Rotational excitation cross sections of para-H2 + para-H2 collisions. A full-dimensional wave packet propagation study using an exact form of the kinetic energy.
    J.Chem.Phys. 123 (2005), 174311.

  114. Fermín Huarte-Larrańaga and Uwe Manthe
    Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach.
    J.Chem.Phys. 123 (2005), 204114.

  115. A. Markmann, G.A. Worth, S. Mahapatra, H.-D. Meyer, H. Köppel, and L. S. Cederbaum
    Simulation of a complex spectrum: Interplay of five electronic states and 21 vibrational degrees of freedom in C5H4+.
    J.Chem.Phys. 123 (2005), 204310.

  116. C. Crespos, H.-D. Meyer, R.C. Mowrey, and G.J. Kroes
    Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces: H2 +Pt(111)
    J.Chem.Phys. 124 (2006), 074706.

  117. M. Thoss and H. Wang
    Quantum Dynamical Simulation of Ultrafast Molecular Processes in the Condensed Phase
    Chem. Phys., 322 (2006), 210.

  118. H. Wang and M. Thoss
    Quantum mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: a multilayer multi-configuration time-dependent Hartree approach
    J.Chem.Phys., 124 (2006), 034114.

  119. G. Pasin, F. Gatti, C. Iung, and H.-D. Meyer
    Theoretical investigation of Intramolecular Vibrational Energy Redistribution in highly excited HFCO.
    J.Chem.Phys., 124 (2006), 194304.

  120. I. Kondov, M. Thoss, and H. Wang
    Theoretical study of ultrafast heterogeneous electron transfer reactions at dye--semiconductor interfaces: Coumarin 343 at titanium oxide
    J.Phys.Chem.A., 110 (2006), 1364.

  121. K. B. Moller, H. C. Westtoft, and N. E. Henriksen
    Selective bond breakage in HOD with shaped UV-femtosecond laser pulses.
    Chem.Phys.Lett 419 (2006), 65-59.

  122. D. V. Tsivlin, H.-D. Meyer, and V. May
    Vibrational excitations in alpha-helical polypeptides: Multiexiton self-trapping and related infrared transient absorption.
    J.Chem.Phys.,124 (2006), 134907.

  123. E. Gindensperger, I. Burghardt and L. S. Cederbaum
    Short-time dynamics through conical intersections in macrosystems. I. Theory: Effective-mode formulation
    J.Chem.Phys.,124 (2006), 144103.

  124. E. Gindensperger, I. Burghardt and L. S. Cederbaum
    Short-time dynamics through conical intersections in macrosystems. II. Applications
    J.Chem.Phys.,124 (2006), 144104.

  125. T. Wu, H.-J. Werner, and U. Manthe
    Accurate potential energy surface and quantum reaction rate calculations for the H + CH4 --> H2 CH3 reaction.
    J.Chem.Phys.,124 (2006), 164307.

  126. A. Viel, W. Eisfeld, S. Neumann, W. Domcke, and U. Manthe
    Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation.
    J.Chem.Phys.,124 (2006), 214306.

  127. L. Wang, H.-D. Meyer, and V. May
    Femtosecond laser pulse control of multidimensional vibrational dynamics: Computational studies on the pyrazine molecule.
    J.Chem.Phys.,125 (2006), 014102.

  128. D. J. Haxton, C. W. McCurdy, and T. N. Rescigno
    Angular dependence of dissociative electron attachment to polyatomic molecules: Application to the 2B1 metastable state of the H2O and H2S anions.
    Phys.Rev. A 73 (2006), 062724

  129. Uwe Manthe
    On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion.
    Chem.Phys. 329 (2006), 168-178.

  130. H.-D. Meyer, F. Le Quere, C. Leonard, and F. Gatti
    Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm.
    Chem.Phys. 329 (2006), 179-192.

  131. S. Zöllner, H.-D. Meyer, and P. Schmelcher
    Ultracold few-boson systems in a doubl-well trap.
    Physical Review A 74 (2006), 053612.

  132. S. Zöllner, H.-D. Meyer, and P. Schmelcher
    Correlations in ultracold trapped few-boson systems: Transitions from condensation to fermionization.
    Physical Review A 74 (2006), 063611.

  133. H. Wang, D.E. Skinner, and M. Thoss
    Calculation of Reactive Flux Correlation Functions for Systems in a Condensed Phase Environment: A Multilayer Multi-Configuration Time-Dependent Hartree Approach.
    J. Chem. Phys., 125 (2006), 174502.

  134. D. V. Tsivlin and V. May
    Self-trapping of the N-H vibrational mode in alpha-helical polypeptides.
    J.Chem.Phys., 125 (2006), 224902.

  135. D. J. Haxton, T. N. Rescigno, and C. W. McCurdy
    Dissociative electron attachment to the H2O molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model.
    Phys.Rev. A 75 (2007), 012711

  136. G. Pasin, Chr. Iung, F. Gatti, and H.-D. Meyer
    Theoretical investigation of highly excited vibrational states in DFCO: Calculation of the out-of-plane bending states and simulation of the intramolecular vibrational energy redistribution.
    J.Chem.Phys.,126 (2007), 024302.

  137. T. S. Venkatesan, S. Mahapatra, H.-D. Meyer, H. Köppel and L. S. Cederbaum
    Multimode Jahn-Teller and Pseudo-Jahn-Teller interactions in the cyclopropane radical cation: Complex vibronic spectra and nonradiative decay dynamics.
    J.Phys.Chem. A 111 (2007), 1746.

  138. G. M. Krishnan and O. Kühn
    Identifying adenine-thymine base pairing by anharmonic analysis of the hyrogen-bonded NH stretching vibrations.
    Chem.Phys.Lett.,435 (2007), 132-135.

  139. M. F. Shibl, M. Pietrzak, H.-H. Limbach and O. Kühn
    Geometric H/D isotope effects and cooperativity of the hydrogen bonds in porphycene.
    Chem.Phys.Chem.,8 (2007), 315-321.

  140. Etienne Gindensperger, Horst Köppel, and Lorenz S. Cederbaum
    Hierarchy of effective modes for the dynamics through conical intersections in macrosystems.
    J. Chem. Phys. 126 (2007), 034106.

  141. V. S. Reddy, T. S. Venkatesan, and S. Mahapatra
    Vibronic interactions in the photodetachment spectroscopy of phenide anion.
    J. Chem. Phys. 126 (2007), 074306.

  142. Rob van Harrevelt, Gunnar Nyman, and Uwe Manthe
    Accurate quantum calculations of the reaction rates for H/D+CH4
    J. Chem. Phys. 126 (2007), 084303.

  143. S. Zöllner, H.-D. Meyer, and P. Schmelcher
    Excitations of few boson systems in one-dimensional harmonic and double wells.
    Physical Review A 75 (2007), 043608.

  144. C. Matthies, S. Zöllner, H.-D. Meyer, and P. Schmelcher
    Quantum dynamics of two bosons in an anharmonic trap: Collective versus internal excitations.
    Physical Review A 76 (2007), 023602.

  145. O. Vendrell, F. Gatti and H.-D. Meyer
    Dynamics and Infrared Spectroscopy of the Protonated Water Dimer.
    Angewandte Chemie Int. Ed. 46 (2007), 6918-6921.

  146. I. Kondov, M. Cizek, C. Benesch, H. Wang, and M. Thoss
    Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye-Semiconductor Systems: First-Principles Description and Application to Coumarin 343-TiO2.
    J. Phys. Chem. C 111 (2007), 11970.

  147. M. Thoss, I. Kondov, and H. Wang
    Correlated electron-nuclear dynamics in ultrafast photoinduced electron-transfer reactions at dye-semiconductor interfaces.
    Phys. Rev. B 76 (2007), 153331.

  148. H. Wang and M. Thoss
    Quantum Dynamical Simulation of Electron-Transfer Reactions in an Anharmonic Environment.
    J. Phys. Chem. A 111 (2007), 10369.

  149. M. R. Brill, F. Gatti, D. Lauvergnat, and H.-D. Meyer
    Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator.
    Chem. Phys. 338 (2007), 186-199.

  150. O. A. N. Panda, F. Otto, F. Gatti and H.-D. Meyer
    Rovibrational energy transfer in ortho-H2 + para-H2 collisions.
    J. Chem. Phys. 127 (2007), 114310.

  151. I. Craig, M. Thoss, and H. Wang
    Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach.
    J. Chem. Phys. 127 (2007), 144503.

  152. F. Richter, F. Gatti, C. Léonard, F. Le Quéré, and H.-D. Meyer
    Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field .
    J. Chem. Phys. 127 (2007), 164315.

  153. S. Woittequand, D. Duflot, M. Monnerville, B. Pouilly, C. Toubin, S. Briquez, and H.-D. Meyer
    Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice.
    J. Chem. Phys. 127 (2007), 164717.

  154. O. Vendrell, F. Gatti, D. Lauvergnat, and H.-D. Meyer
    Full dimensional (15D) quantum-dynamical simulation of the protonated water dimer I: Hamiltonian setup and analysis of the ground vibrational state.
    J. Chem. Phys. 127 (2007), 184302.

  155. O. Vendrell, F. Gatti, and H.-D. Meyer
    Full dimensional (15D) quantum-dynamical simulation of the protonated water dimer II: Infrared spectrum and vibrational dynamics.
    J. Chem. Phys. 127 (2007), 184303.

  156. T. S. Venkatesan, S. Mahapatra, H. Köppel and L. S. Cederbaum
    On the Jahn-Teller and pseudo-Jahn-Teller effects in the photoelectron spectroscopy of cyclopropane.
    J.Mol.Struct. 838 (2007), 100-106.

  157. D. V. Tsivlin, and V. May
    Multidimensional wave packet dynamics in polypeptides: Coupled amide-exciton chain-vibrational motion in an alpha-helix.
    Chem.Phys. 338 (2007), 150.

  158. G. Nyman, R. van Harrevelt, and U. Manthe
    Thermochemistry and Accurate Quantum Reaction Rate Calculations for H2/HD/D2 + CH3
    J.Phys.Chem. A 111 (2007), 10331.

  159. C. Evenhuis, G. Nyman, and U. Manthe
    Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators.
    J.Chem.Phys. 127 (2007), 144302.

  160. F. Otto, F. Gatti and H.-D. Meyer
    Rotational excitations in para-H2 + para-H2 collisions: Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces.
    J.Chem.Phys. 128 (2008), 064305.

  161. S. Zöllner, H.-D. Meyer, and P. Schmelcher
    Few boson Dynamics in Double Wells: From Singel-Atom to Correlated Pair Tunneling.
    Phys. Rev. Lett. 100 (2008), 040401.

  162. M. Basler, E. Gindensperger, H.-D. Meyer, and L. S. Cederbaum
    Quantum dynamics through conical intersections in macrosystems: Combining effective modes and time-dependent Hartree.
    Chem.Phys. 347 (2008), 78.

  163. B. Brüggemann, P. Person, H.-D. Meyer, and V. May
    Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method.
    Chem.Phys. 347 (2008), 151.

  164. S. Zöllner, H.-D. Meyer, and P. Schmelcher
    Tunneling dynamics of a few bosons in a double well.
    Phys. Rev. A 78 (2008), 013621.

  165. S. Zöllner, H.-D. Meyer, and P. Schmelcher
    Composite fermionization of one-dimensional bose-bose mixtures.
    Phys. Rev. A 78 (2008), 013629.

  166. M. Schröder, J.-L. Carreon-Macedo and A. Brown
    Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH.
    Phys.Chem.Chem.Phys. 10 (2008), 850-856.

  167. A. Borowski and O. Kühn
    Nonadiabatic quantum dynamics of Br2 in solid Ar: A four-dimensional study of the B to C state predissociation.
    Chem.Phys. 347 (2008), 523.

  168. K. Heyne, G. M. Krishnan and O. Kühn
    Revealing Anharmonic Couplings and Energy Relaxation in DNA Oligomers by Ultrafast Infrared Spectroscopy.
    J.Phys.Chem.B 112 (2008), 7909.

  169. U. Manthe
    A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
    J.Chem.Phys. 128 (2008), 164116.

  170. U. Manthe
    The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations
    J.Chem.Phys. 128 (2008), 064108.

  171. S. Ghanta and S. Mahapatra
    Vibronic dynamics in the low-lying coupled electronic states of methyl cyanide radical cation.
    Chem.Phys. 347 (2008), 97-109.

  172. V. Sivaranjana Reddy and S. Mahapatra
    Photostability of electronically excited polyacenes: A case study of vibronic coupling in the naphthalene radical cation.
    J.Chem.Phys. 128 (2008), 091104.

  173. T. Mondal and S. Mahapatra
    Complex Dynamics at Conical Intersections: Vibronic Spectra and Ultrafast Decay of Electronically Excited Trifluoroacetonitrile Radical Cation.
    J.Phys.Chem A 112 (2008), 8215.

  174. O. Vendrell and H.-D. Meyer
    A proton between two waters: insight from full-dimensional quantum-dynamics simulations of the [H2O - H - OH2]+ cluster
    PCCP 10 (2008), 4692.

  175. G. A. Worth, H.-D. Meyer, H. Köppel, L. S. Cederbaum and I. Burghardt
    Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics
    Int. Rev. Phys. Chem.27 (2008), 569-606.

  176. S. Faraji, H.-D. Meyer, and H. Köppel
    Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations.
    J.Chem.Phys. 129 (2008), 074311.

  177. Y. Yang and O. Kühn
    A full-dimensional quantum dynamical study of the vibrational ground state of H3O2- and its isotopomers.
    Z.Phys.Chem. 222 (2008), 1375.

  178. G. Pasin, C. Iung, F. Gatti, F. Richter, C. Léonard, and H-D Meyer
    Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field.
    J.Chem.Phys. 129 (2008), 144304.

  179. L. J. Doriol, F. Gatti, C. Iung, and H.-D. Meyer
    Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method.
    J.Chem.Phys. 129 (2008), 224109.

  180. Y. Yang, O. Kühn, G. Santambrogio, D.J. Goebbert, and K. R. Asmis
    Vibrational signatures of hydrogen bonding in the protonated ammonia clusters NH4+(NH3) 1-4.
    J.Chem.Phys. 129 (2008), 224302.

  181. O. Vendrell, F. Gatti, and H.-D. Meyer
    Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation.
    Angewandte Chemie Int. Ed. 48 (2009), 352.

  182. U. Manthe
    Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
    J.Chem.Phys. 130 (2009), 054109.

  183. A. U. J. Lode, A. I. Streltsov, O. E. Alon, H.-D. Meyer, and L. S. Cederbaum
    Exact decay and tunneling dynamics of interacting few boson systems.
    J.Phys. B. 42 (2009), 044018.

  184. V. S. Reddy and S. Mahapatra
    Electronic nonadiabatic interactions and ultrafast internal conversion in phenylacetylene radical cation.
    J.Chem.Phys. 130 (2009), 124303.

  185. V. Sivaranjana Reddy and S. Mahapatra
    On the vibronic interactions in radicals and radical cations of aromatic hydrocarbons.
    in: The Jahn-Teller Effects: Advances and Perspectives,
    Eds. H. Köppel, H. Barentzen and D. R. Yarkony,
    Springer Verlag GmBH, Heidelberg, Vol. 97 Part 2, 277-309 (2009).

  186. T. Mondal and S. Mahapatra
    The Jahn-Teller and pseudo-Jahn-Teller effects in the low-lying electronic states of 1,3,5-trifluorobenzene radical cation.
    PCCP 11 (2009), 10867-10880.

  187. M. Eroms, O. Vendrell, M. Jungen, H.-D. Meyer, and L. S. Cederbaum
    Nuclear dynamics during the resonant Auger decay of water molecules.
    J.Chem.Phys. 130 (2009), 154307.

  188. H.-D. Meyer, F. Gatti, and G. A. Worth, editors
    Multidimensional Quantum Dynamics: MCTDH Theory and Applications.
    Wiley-VCH,(2009),Weinheim
    ISBN: 978-3-527-32018-9

  189. M. Schröder, and A. Brown
    Realization of the CNOT quantum gate operation in six-dimensional ammonia using the OCT-MCTDH approach.
    J.Chem.Phys. 131 (2009), 034101.

  190. M. Schröder, and A. Brown
    Generalized Filtering of laser Fields in optimal control theory: application to symmetry Filtering of quantum gate operations.
    New J. Phys. 11 (2009), 105031.

  191. S. Sukiasyan, C. McDonald, C. Van Vlack, C. Destefani, T. Fennel, M. Yu. Ivanov, and T. Brabec
    Signatures of bound-state-assisted nonsequential double ionization.
    Phys.Rev. A 80 (2009), 013412.

  192. S. Sukiasyan, C. McDonald, C. Destefani, M. Yu. Ivanov, and T. Brabec
    Multielectron Correlation in High-Harmonic Generation: A 2D Model Analysis.
    Phys.Rev.Lett. 102 (2009), 223002.

  193. S. Sukiasyan, C. McDonald, C. Van Vlack, C. Destefani, C. Varin, M. Ivanov, and T. Brabec
    Correlated few-electron dynamics in intense laser fields.
    Chem.Phys. 366 (2009), 37-45.

  194. F. Otto, F. Gatti and H.-D. Meyer
    Erratum: "Rotational excitations in para-H2 + para-H2 collisions:
    Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces".
    J.Chem.Phys. 131 (2009), 049901.

  195. O. Vendrell, M. Brill, F. Gatti, D. Lauvergnat, and H.-D. Meyer
    Full dimensional (15D) quantum-dynamical simulation of the protonated water dimer III:
    Mixed Jacobi-valence parametrization and benchmark results for the zero-point energy, vibrationally excited states and infrared spectrum.
    J.Chem.Phys. 130 (2009), 234305.

  196. O. Vendrell, F. Gatti, and H.-D. Meyer
    Full dimensional (15D) quantum-dynamical simulation of the protonated water dimer IV:
    Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues.
    J.Chem.Phys. 131 (2009), 034308.

  197. A. Accardi, A. Borowski, and O. Kühn.
    Nonadiabatic Quantum Dynamics and Laser Control of Br2 in Solid Argon.
    J.Phys.Chem. A. 113 (2009), 7491.

  198. J. Seibt, T. Winkler, K. Renziehausen, V. Dehm, F. Würthner, H.-D. Meyer and V. Engel
    Vibronic Transitions and Quantum Dynamics in Molecular Oligomers: A Theoretical Analysis with Applications to Aggregates of Perylene Bisimides.
    J.Phys.Chem. A. 113 (2009), 13475.

  199. O. Godsi, M. A. Collins, and U. Peskin
    Quantum grow -- A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings.
    J.Chem.Phys. 132 (2010), 124106.

  200. G. Schiffel and U. Manthe
    Quantum dynamics of the H + CH4 --> H2 + CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates.
    J.Chem.Phys. 132 (2010), 084103.

  201. G. Schiffel and U. Manthe
    Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H + CH4 --> H2 + CH3.
    J.Chem.Phys. 132 (2010), 191101.

  202. S. Bhattacharya, A. N. Panda, and H.-D. Meyer
    Multiconfiguration time-dependent Hartree approach to study the OH + H2 reaction.
    J.Chem.Phys. 132 (2010), 214304.

  203. M. Thoss and H. Wang
    From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature.
    Chem.Phys. 370 (2010), 78.

  204. R. R. Kumar, V. Sivaranjana Reddy and S. Mahapatra
    (B+Exb)xe Jahn-Teller and pseudo-Jahn-Teller effects in spiropentane radical cation.
    Chem. Phys. 373 (2010), 228-237.

  205. B. Chatterjee, I. Brouzos, S. Zöllner, and P. Schmelcher
    Few-boson tunneling in a double well with spatially modulated interaction.
    Physical Review A 82 (2010), 043619.

  206. S. A. Ndengue, F. Gatti, R. Schinke, H.-D. Meyer, and R. Jost
    Absorption Cross Section of Ozone Isotopologues Calculated with the Multiconfiguration Time-Dependent Hartree (MCTDH) Method: I. The Hartley and Huggins Bands.
    J.Phys.Chem. A 114 (2010), 9855.

  207. M. Eroms, M. Jungen, and H.-D. Meyer
    Nonadiabatic Nuclear Dynamics after Valence Ionization of H2O.
    J.Phys.Chem. A 114 (2010), 9893.

  208. S. Sukiasyan, S. Patchkovskii, O. Smirnova, T. Brabec, and M. Yu. Ivanov
    Exchange and polarization effect in high harmonic imaging of molecular structures.
    Phys. Rev. A, 82 (2010), 043414 (1-12).

  209. T. Mondal and S. Mahapatra
    Photophysics of fluorinated benzene. II. Quantum dynamics.
    J.Chem.Phys. 133 (2010), 084305.

  210. K. A. Velizhanin and M. Thoss and H. Wang
    Meir--Wingreen formula for heat transport in a spin-boson nanojunction model.
    J.Chem.Phys. 133 (2010), 084503.

  211. V. S. Reddy, S. Ghanta, and S. Mahapatra
    First Principles Quantum Dynamical Investigation Provides Evidence for the Role of Polycyclic Aromatic Hydrocarbon Radical Cations in Interstellar Physics.
    Phys.Rev.Lett. 104 (2010), 111102.

  212. G. P. Krishnamohan, R. A. Olsen, G.-J. Kroes, F. Gatti, S. Woittequand
    Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration.
    J.Chem.Phys. 133 (2010), 144308.

  213. G. Schiffel and U. Manthe
    A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H + CH4 --> H2 + CH3 reaction studied in full dimensionality.
    J.Chem.Phys. 133 (2010), 174124.

  214. R. Marquart, M. Sanrey, F. Gatti, and F. Le Quere
    Full-dimensional quantum dynamics of vibrationally highly excited HND2.
    J.Chem.Phys. 133 (2010), 174302.

  215. O. Vendrell and H.-D. Meyer
    Multilayer multiconfiguration time-dependent Hartree method:
    Implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine.
    J.Chem.Phys. 134 (2011), 044135.

  216. T. Hammer and U. Manthe
    Intramolecular proton transfer in malonaldehyde:
    Accurate multilayer multi-configurational time-dependent Hartree calculations
    J.Chem.Phys. 134 (2011), 224305.

  217. M. Schröder, F. Gatti, and H.-D. Meyer
    Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach.
    J.Chem.Phys. 134 (2011), 234307.

  218. C. R. Evenhuis and U. Manthe
    Photodissociation of CH3I : A full-dimensional (9D) quantum dynamics study.
    J.Phys.Chem.A 115 (2011), 5992.

  219. T. Ernst, D. W. Hallwood, J. Gulliksen, H.-D. Meyer, and J. Brand
    Simulating strongly correlated multiparticle systems in a truncated Hilbert space.
    Phys.Rev.A 84 (2011), 023623.

  220. S. Ghanta, V. Sivaranjana Reddy and S. Mahapatra
    Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. II. Dynamical consequences.
    PCCP 13 (2011),14531-14541.

  221. K. Giri, E. Chapman, C. S. Sanz, and G. Worth
    A full-dimensional coupled-surface study of the photodissociation dynamics of ammonia using the multiconfiguration time-dependent Hartree method.
    J.Chem.Phys. 135 (2011), 044311.

  222. A. Valdes, R. Prosmiti, P. Villarreal, G. Delgado-Barrio
    Full-dimensional multi configuration time dependent Hartree calculations on the ground and vibrationally excited states of He2,3Br2 clusters.
    J.Chem.Phys. 135 (2011), 054303.

  223. M. K. Abdel-Latif and O. Kühn
    Carbonyl vibrational wave packet circulation in Mn2(CO)10 driven by ultrashort polarized laser pulses.
    J.Chem.Phys. 135 (2011), 084314.

  224. L. Blancafort and F. Gatti and H.-D. Meyer
    Quantum dynamics study of fulvene double bond photoisomerization:
    The role of intramolecular vibrational energy redistribution and excitation energy.
    J.Chem.Phys. 135 (2011), 134303.

  225. Z. Zhang, H. Ma, and W. Bian
    Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2.
    J.Chem.Phys. 135 (2011), 154303.

  226. T. Westermann, R. Brodbeck, A. B. Rozhenko, W. Schoeller, and U. Manthe
    Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene.
    J.Chem.Phys. 135 (2011), 184102.

  227. S. Bhattacharya, A. N. Panda, and H.-D. Meyer
    Cross sections and rate constants for OH + H2 reaction on three different potential energy surfaces for ro-vibrationally excited reagents.
    J.Chem.Phys. 135 (2011), 194302.

  228. H.-D. Meyer
    Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method.
    Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2012) 351.
    DOI:10.1002/wcms.87,  http://dx.doi.org/10.1002/wcms.87

  229. M. Sala, F. Gatti, D. Lauvergnat and H.-D. Meyer
    Effect of the overall rotation on the cis-trans isomerisation of HONO induced by an external field.
    PCCP 14 (2012), 3791.

  230. S. Rajagopala Reddy and S. Mahapatra
    Theoretical study of photodetachment processes of anionic boron clusters. II. Dynamics.
    J.Chem.Phys. 136 (2012), 024323.

  231. T. Hammer and U. Manthe
    Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splitting in malonaldehyde.
    J.Chem.Phys. 136 (2012), 054105.

  232. I. S. Ulusoy and M. Nest
    The multi-configuration electron-nuclear dynamics method applied to LiH.
    J.Chem.Phys. 136 (2012), 054122.

  233. R. Welsch, F. Huarte-Larranaga, and U. Manthe
    State-to-state reaction probabilities within the quantum transition state framework.
    J.Chem.Phys. 136 (2012), 064177.

  234. A. Valdes, R. Prosmiti, and G. Delgado-Barrio
    Quantum-dynamics study of the H5+ cluster: Full dimensional benchmark results on its vibrational states.
    J.Chem.Phys. 136 (2012), 104302.

  235. S. Bhattacharya, A. Kirwai, A.N. Panda, and H.-D. Meyer
    Full dimensional quantum scattering study of the H2 + CN reaction.
    J.Chem.Sci. 124 (2012), 65-73.

  236. T. Bredtmann and J. Manz
    Optimal control of the initiation of a pericyclic reaction.
    J.Chem.Sci. 124 (2012), 121.

  237. R. Wodraszka and U. Manthe
    A multi-cofigurational time-dependent Hartree approach to the eigenstates of a multi-well system.
    J.Chem.Phys. 136 (2012), 124119.

  238. L. Joubert-Doriol, B. Lasorne, F. Gatti, M. Schröder, O. Vendrell, and H.-D. Meyer
    Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm.
    Comp. Theor. Chem. 990 (2012), 75.

  239. M. Sala, S. Guerin, F. Gatti, R. Marquardt, and H.-D. Meyer
    Laser induced enhancement of tunneling in NHD2.
    J.Chem.Phys. 136 (2012), 194308.

  240. F. Otto, F. Gatti, and H.-D. Meyer
    Rovibrational energy transfer in collisions of H2 with D2 : A full-dimensional wave packet propagation study.
    Mol.Phys. 110 (2012), 619-632.

  241. K. Sadri, D. Lauvergnat, F. Gatti, and H.-D. Meyer
    Numeric kinetic energy operators for molecules in polyspherical coordinates.
    J.Chem.Phys. 136 (2012), 234112.

  242. J. Palma and U. Manthe
    A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4- for ethylene.
    J.Chem.Phys. 137 (2012), 044306.

  243. J. Jornet-Somoza, B. Larsone, M. A. Robb, H.-D. Meyer, D. Lauvergnat, and F. Gatti
    A generalized 17-state vibronic-coupling Hamiltonian model for ethylene.
    J.Chem.Phys. 137 (2012), 084304.

  244. B. Nikoobakht, H. Köppel, E. Gindensperger, and L.S. Cederbaum
    Efficient computation of adiabatic electronic populations in multi-mode vibronic systems: Theory, implementation, and application.
    J.Chem.Phys. 137 (2012), 114110.

  245. H. Wang and J. Shao
    Dynamics of a two-level system coupled to a bath of spins.
    J.Chem.Phys. 137 (2012), 22A504.

  246. T. Westermann and U. Manthe
    Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine.
    J.Chem.Phys. 137 (2012), 22A509.

  247. M. Assmann, G. A. Worth, and L. Gonzalez
    9D nonadiabatic quantum dynamics through a four-state conical intersection: Investigating the homolysis of the O-O bond in anthracene-9,10-endoperoxide.
    J.Chem.Phys. 137 (2012), 22A524.

  248. M. Eroms, M. Jungen, and H.-D. Meyer
    Vibronic coupling effects in resonant Auger spectra of H2O.
    J.Phys.Chem. A 116 (2012), 11140.

  249. S. A. Ndengue, R. Schinke, F. Gatti, H.-D. Meyer, and R. Jost
    Comparison of the Huggins Band for Six Ozone Isotopologues: Vibrational Levels and Absorption Cross Section.
    J.Phys.Chem. A 116 (2012), 12260.

  250. S. A. Ndengue, R. Schinke, F. Gatti, H.-D. Meyer, and R. Jost
    Ozone Photodissociation: Isotopic and Electronic Branching Ratios for Symmetric and Asymmetric Isotopologues.
    J.Phys.Chem. A 116 (2012), 12271.

  251. Q. Meng, S. Faraji, O. Vendrell, and H.-D. Meyer
    Full dimensional quantum-mechanical simulations for the vibronic dynamics of diflurorbenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method.
    J.Chem.Phys. 137 (2012), 134302.

  252. R. Welsch and U. Manthe
    Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 --> H2 + CH3 rate constants for different potentials.
    J.Chem.Phys. 137 (2012), 244106.

  253. D. Pelaez and H.-D. Meyer
    The multigrid POTFIT (MGPF) method: Grid representations of potentials for quantum dynamics of large systems.
    J.Chem.Phys. 138 (2013), 014108.

  254. Q. Meng and H.-D. Meyer
    A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations.
    J.Chem.Phys. 138 (2013), 014313.

  255. G. J. Hal´asz, A. Perveaux, B. Lasorne, M. A. Robb, F. Gatti, and A. Vib´ok
    Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule.
    Phys.Rev. A 88 (2013), 023425.

  256. R. Wodraszka and U. Manthe
    Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates.
    J.Phys.Chem. A 117 (2013), 7246.

  257. G. J. Halasz, A. Vibok, H.-D. Meyer, and L.S. Cederbaum
    Effect of Light-Induced Conical Intersection on the Photodissociation Dynamics of the D2+ Molecule.
    J.Phys.Chem. A 117 (2013), 8528.

  258. R. F. Malenda, F. Gatti, H.-D. Meyer, D. Talbi, A. P. Hickman
    Comparison of the multi-configuration, time-dependent Hartree (MCTDH) method with the Arthurs and Dalgarno coupled-channel method for rotationally inelastic scattering.
    Chem.Phys.Lett. 585 (2013), 184-188.

  259. C. Brüning, K. Renziehausen, and V. Engel
    On the parameterization of vibronic Hamiltonians for molecular aggregates using absorption line-shapes as an input.
    J.Chem.Phys. 139 (2013), 054303.

  260. Q. Meng and H.-D. Meyer
    MCTDH study on vibrational states of the CO/Cu(100) system.
    J.Chem.Phys. 139 (2013), 164709.

  261. E. V. Gromov, V. S. Reddy, F. Gatti, and H. Köppel
    Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan.
    J.Chem.Phys. 139 (2013), 234306.

  262. H. Wang, Y. Yang, L. Xiao, and S. Jia
    A full dimensional investigation of infrared spectroscopy of the RbCs dimer using the multi-configuration time-dependent Hartree method.
    J.Chem.Phys. 139 (2013), 244309.

  263. D. Pelaez, K. Sadri, and H.-D. Meyer
    Full-dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide H3O2- complex.
    Spectrochimica Acta part A 119 (2014), 42-51.

  264. F. Otto
    Multi-Layer Potfit: An accurate potential representation for efficient high-dimensional quantum dynamics.
    J.Chem.Phys. 140 (2014), 014106.

  265. L. Joubert-Doriol, D. Lauvergnat, H.-D. Meyer, and F. Gatti
    A generalized vibronic-coupling Hamiltonian model for benzopyran.
    J.Chem.Phys. 140 (2014), 044301.

  266. B. Zhao, D. H. Zhang, S.-Y. Lee, and Z. Sun
    Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.
    J.Chem.Phys. 140 (2014), 164108.

  267. S. Ndengue, S. Madronich, F. Gatti, H.-D. Meyer, O. Motapon, and R. Jost
    Ozone photolysis: Strong isotopologue/isotopomer selectivity in the stratosphere.
    J. Geophys. Res. Atmos. 119 (2014), 4286.

  268. M. Schröder and H.-D. Meyer
    Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method.
    J.Chem.Phys. 141 (2014), 034116.

  269. K. Sadri, D. Lauvergnat, F. Gatti, and H.-D. Meyer
    Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach.
    J.Chem.Phys. 141 (2014), 114101.

  270. Q. Meng and H.-D. Meyer
    A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide.
    J.Chem.Phys. 141 (2014), 124309.

  271. V. S. Reddy, C. Camacho, J. Xia, R. Jasti, and S. Irle
    Quantum Dynamics Simulations Reveal Vibronic Effects on the Optical Properties of [n]Cycloparaphenylenes.
    JCTC 10 (2014), 4025.

  272. R. Welsch and U. Manthe
    The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 --> H2 + CH3 reaction.
    J.Chem.Phys. 141 (2014), 174313.

  273. T. Firmino, R. Marquardt, F. Gatti, and W. Dong
    Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations.
    J.Phys.Chem.Lett. 5 (2014), 4270.

  274. B. Pouilly, M. Monnerville, D. Zanuttini, and B. Gervais
    Quantum and classical non-adiabatic dynamics of Li2+Ne photodissociation.
    J.Phys.B 48 (2015), 025202.

  275. K. Balzer, Z. Li, O. Vendrell, and M. Eckstein
    Multiconfiguration time-dependent Hartree impurity solver for nonequilibrium dynamical mean-field theory.
    Phys.Rev.B 91 (2015), 045136.

  276. Y. Xie, J. Zheng and Z. Lan
    Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex.
    J.Chem.Phys. 142 (2015), 084706.

  277. R. Welsch and U. Manthe
    Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 --> H2 + CH3 reaction on a neural network PES.
    J.Chem.Phys. 142 (2015), 064309.

  278. R. Welsch and U. Manthe
    Loss of Memory in H + CH4 --> H2 + CH3 State-to-State Reactive Scattering.
    J.Phys.Chem.Lett. 6 (2015), 338.

  279. U. Manthe
    The multi-configurational time-dependent Hartree approach revisited.
    J.Chem.Phys. 142 (2015), 244109.

  280. H. Wang
    Multilayer Multiconfiguration Time-Dependent Hartree Theory.
    J.Phys.Chem.A 119 (2015), 7951.

  281. A. Azuri and E. Pollak
    Quantum dynamical simulation of the scattering of AR from frozen LiF(100) surface based on a first principles interaction potential.
    J.Chem.Phys. 143 (2015), 014705.

  282. S. A. Ndengue, R. Dawes, F. Gatti, and H.-D. Meyer
    Resonances of HCO computed using an approach based on the Multiconfiguration Time-Dependent Hartree method.
    J.Phys.Chem.A 119 (2015), 12043.     DOI: 10.1021/acs.jcpa.5b04642

  283. S. A. Ndengue, R. Dawes, and F. Gatti
    Rotational excitations in CO-CO collisions at low temperature: Time-independent and Multiconfiguration Time-Dependent Hartree calculations.
    J.Phys.Chem.A 119 (2015), 7712.     DOI: 10.1021/acs.jcpa.5b01022

  284. Q. Meng and H.-D. Meyer
    Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations.
    J.Chem.Phys. 143 (2015), 164310.

  285. N. Ansari and H.-D. Meyer
    Isotope effects of ground and lowest vibrational states of H3-xDxO2- complexes.
    J.Chem.Phys. 144 (2016), 054308.

  286. G. Füchsel, P.S. Thomas, J. den Uyl, Y. Öztürk, F. Nattino, H.-D. Meyer, and G.-J. Kroes
    Rotational effects on the dissociation dynamics of CHD3 on Pt(111).
    PCCP 18 (2016), 8174.     DOI: 10.1039/c5cp07898a

  287. D. Schäpers and U. Manthe
    Quasi-Bound States of the F-CH4 Complex.
    J.Phys.Chem. A 120 (2016), 3186.

  288. E. Pradhan and A. Brown
    Vibrational energies for HFCO using neural network sum of exponentials potential energy surface.
    J.Chem.Phys. 144 (2016), 174305.

  289. J. Schulze, M. F. Shibl, M. J. Al-Marri and O. Kühn
    Multi-Layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex.
    J.Chem.Phys. 144 (2016), 185101.

  290. J. Zheng, Y. Xie, S. Jiang, and Z. Lan
    Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method.
    J.Phys.Chem.C 120 (2016), 1375.
    https://doi.org/10.1021/acs.jpcc.5b09921

  291. I. S. Ulusoy, D. A. Andrienko, I. D. Boyd and R. Hernandez
    Quantum and quasi-classical dynamics of O2-Ar at high temperatures.
    J.Chem.Phys. 144 (2016), 234311.

  292. R. Wodraszka and T. Carrington
    Using a pruned nondirect product basis in conjunction with the multi-configurational time-dependent Hartree (MCTDH) method.
    J.Chem.Phys. 145 (2016), 044110.

  293. D. Mendive-Tapia, T. Firmino, H.-D. Meyer and F. Gatti
    Towards a systematic convergence of Multi-Layer (ML) multi-configuration time-dependent Hartree nuclear wavefunctions: the ML-spawning algorithm.
    Chem.Phys. 482 (2017), 113-123.
    http://dx.doi.org/10.1016/j.chemphys.2016.08.031

  294. D. Pelaez and H.-D. Meyer
    On the infrared absorption spectrum of the hydrated hydroxide (H3O2-) cluster anion.
    Chem.Phys. 482 (2017), 100-105.
    http://dx.doi.org/10.1016/j.chemphys.2016.08.025

  295. S. Ndengue and R. Dawes and F. Gatti and H.-D. Meyer
    Atom-Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree approach.
    Chem.Phys.Lett 668 (2017), 42-46.

  296. U. Manthe and T. Weike
    On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions.
    J.Chem.Phys. 146 (2017), 064117.

  297. Q. Meng and H.-D. Meyer
    Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100).
    J.Chem.Phys. 146 (2017), 184305.

  298. R. Wodraszka and T. Carrington
    Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH.
    J.Chem.Phys. 146 (2017),194105.

  299. M. Schröder and H.-D. Meyer
    Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods.
    J.Chem.Phys. 147 (2017), 064105.
    http://dx.doi.org/10.1063/1.4991851

  300. D. Mendive-Tapia, E. Mangaud, T. Firmino, A. de la Lande, M. Desouter-Lecomte, H-D Meyer, and F. Gatti
    Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions.
    J.Phys.Chem.B 122 (2018), 126.
    DOI: 10.1021/acs.jpcb.7b10412

  301. C. Arnold, O. Vendrell, R. Welsch, and R. Santra
    Control of Nulear Dynamics through Conical Intersections and Electronic Coherence.
    Phys.Rev.Lett. 120 (2018), 123001.

  302. R. Wodraszka, and T. Carrington
    A new collocation-based multi-configuration time-dependent Hartree (MCTDH) approach for solving the Schrödinger equation with a general potential energy surface.
    J.Chem.Phys. 148 (2018), 044115.

  303. H.-D. Meyer and H. Wang
    On regularizing the MCTDH equations of motion.
    J.Chem.Phys. 148 (2018), 124105.

  304. H. Wang and H.-D. Meyer
    On regularizing the ML-MCTDH equations of motion.
    J.Chem.Phys. 149 (2018), 044119.

  305. S. R. Reddy, P. B. Coto, and M. Thoss
    Intramolecular singlet fission: Insights from quantum dynamical simulations.
    J.Phys.Chem.Lett 9 (2018), 5979-5986.

  306. Y. Kurashige
    Matrix product state formulation of the multiconfiguration time-dependent Hartree theory.
    J.Chem.Phys. 149 (2018), 194114.

  307. U. Manthe
    Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach.
    Chem.Phys. 515 (2018), 279-286.

  308. M. Bonfanti and I. Burghardt
    Tangent space formulation of the Multi-Configuration Time-Dependent Hartree equations of motion: The projector-splitting algorithm revisited.
    Chem.Phys. 515 (2018), 252.
    DOI: doi.org/10.1016/j.chemphys.2018.05.029

  309. S. Scheit, S. Goswami, H.-D. Meyer, and H. Köppel
    Fully quantal treatment of nonadiabatic molecular photodynamics: General considerations and application to the benzene cation.
    Comp.Theo.Chem. 1150 (2019), 71-84.
    DOI: doi.org/10.1016/j.comptc.2019.01.011

  310. F. Köhler, K. Keiler, S. I. Mistakidis, H.-D. Meyer, and P. Schmelcher
    Dynamical pruning of the non-equilibrium quantum dynamics of trapped ultracold bosons.
    J.Chem.Phys. 151 (2019), 054108.
    DOI: doi.org/10.1063/1.5104344

  311. S. Ndengué, Y. Scribano, F. Gatti, and R. Dawes
    State-to-state inelastic rotational cross sections in five-atom systems with the multiconfiguration time dependent Hartree method.
    J.Chem.Phys. 151 (2019), 134301.
    DOI: doi.org/10.1063/1.5119381

  312. R. L. Panadés-Barrueta, E. Martínez-Núńez, D. Peláez
    Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF):
    Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations.
    Frontiers in Chemistry, 7 (2019), 576.
    DOI: doi.org/10.3389/fchem.2019.00576

  313. M. Schröder
    Transforming high-dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods.
    J.Chem.Phys. 152 (2020), 024108.
    DOI: doi.org/10.1063/1.5140085

  314. A. Aerts, P. Carbonničre, F. Richter, and A. Brown
    Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD,and DCOOD.
    J.Chem.Phys. 152 (2020), 024305.
    DOI: doi.org/10.1063/1.5135571

  315. David Mendive-Tapia and Hans-Dieter Meyer
    Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions.
    J.Chem.Phys. 153 (2020), 234114.
    DOI: doi.org/10.1063/5.0035581

  316. G.A. Worth
    Quantics: A general purpose package for Quantum molecular dynamics simulations.
    Computer Phys. Comm. 248 (2020), 107040.
    DOI: doi.org/10.1016/j.cpc.2019.107040

  317. S. Sur, S. A. Ndengué, E. Quintas-Sanchez, C. Bop, F. Lique, and R. Dawes
    Rotationally inelastic scattering of O3-Ar: state-to-state rates with the multiconfigurational time dependent Hartree method.
    Phys.Chem.Chem.Phys. 22 (2020), 1869--1880.
    DOI: doi.org/10.1039/c9cp06501f

  318. H. Wang and H.-D. Meyer
    Importance of appropriately regularizing the ML-MCTDH equations of motion.
    J.Phys.Chem.A 125 (2021), 3077.
    DOI: dx.doi.org/10.1021/acs.jpca.0c11221

  319. Bin Zhao and Uwe Manthe
    Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach.
    J.Chem.Phys.154 (2021), 104115.
    DOI: 10.1063/5.0045054

  320. S. Mainali, F. Gatti, D. Iouchtchenko, P.-N. Roy, and H.-D. Meyer.
    Comparison of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method and the density matrix renormalization group (DMRG) for ground state properties of linear rotor chains.
    J.Chem.Phys.154 (2021), 174106.
    DOI: 10.1063/5.0047090

  321. Q. Meng, M. Schröder, and H.-D. Meyer
    High-Dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering Including Lattice Effects of a Five-Atom Surface Cell.
    J. Chem. Theory Comput. 17 (2021), 2702.
    DOI: doi.org/10.1021/acs.jctc.1c00241

  322. Thomas Weike and Uwe Manthe
    Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation.
    J.Chem.Phys.154 (2021), 194109.
    DOI: 10.1063/5.0054105

  323. N. Ng, S. Wenderoth, R. Reddy Seelam, E. Rabani, H.-D. Meyer, M. Thoss, and M. Kolodrubetz
    Localization dynamics in a centrally coupled system.
    Phys. Rev. B 103 (2021), 134201.
    DOI: 10.1103/PhysRevB.103.134201

  324. Lachlan P. Lindoy and Benedikt Kloss and David R. Reichman
    Time evolution of ML-MCTDH wavefunctions. I. Gauge conditions, basis functions, and singularities.
    J.Chem.Phys.155 (2021), 174108.
    DOI: 10.1063/5.0070042}

  325. Lachlan P. Lindoy and Benedikt Kloss and David R. Reichman
    Time evolution of ML-MCTDH wavefunctions. II. Application of the projector splitting integrator.
    J.Chem.Phys.155 (2021), 174109.
    DOI: 10.1063/5.0070043}

  326. Yeongjin Gwak and Oleksandr V. Marchukov and Uwe R. Fischer
    Benchmarking the multiconfigurational Hartree method by the exact wavefunction of two harmonically trapped bosons with contact interaction.
    Ann. Phys. 434 (2021), 168592.
    DOI: 10.1016/j.aop.2021.168592

  327. F. Richter and P. Carbonničre
    Vibrational treatment of hydroxylamine in valence coordinates.
    J.Chem.Phys.156(2022), 084306.
    DOI: 10.1063/5.0081289

  328. S.Han, M. Schröder, F. Gatti, H.-D. Meyer, D. Lauvergnat, D.R. Yarkony, and H. Guo
    Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics.
    JCTC18 (2022), 4627.
    DOI: doi.org/10.1021/acs.jctc.2c00370

  329. M. Schröder, F. Gatti, D. Lauvergnat, H.-D. Meyer, and O. Vendrell
    The coupling of the hydrated proton to its first solvation shell.
    nature communications 13 (2022), 6170.
    DOI: doi.org/10.1038/s41467-022-33650-w

  330. D. Mendive-Tapia, H.-D. Meyer, and O. Vendrell
    Optimal Mode Combination in the Multiconfiguration Time-Dependent Hartree Method through Multivariate Statistics: Factor Analysis and Hierarchical Clustering.
    JCTC 19 (2023), 1144.
    DOI: doi.org/10.1021/acs.jctc.2c01089

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