Uwe Manthe

uwe.manthe@uni-bielefeld.de
PEVZ-ID
109657

153 Publikationen

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  • [153]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990820
    Ellerbrock R, Hoppe H, Manthe U (2024)
    A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
    The Journal of Chemical Physics 160(22): 224108.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [152]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050
    Ellerbrock R, Johnson KG, Seritan S, Hoppe H, Zhang JH, Lenzen T, Weike T, Manthe U, Martínez TJ (2024)
    QuTree: A tree tensor network package.
    The Journal of Chemical Physics 160(11): 112501.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [151]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989894
    Hoppe H, Manthe U (2024)
    Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates.
    Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols 128(20): 4014–4019.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [150]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156
    Hoppe H, Manthe U (2024)
    Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach.
    The Journal of Chemical Physics 160(3): 034104 .
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [149]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2993269
    Niermann T, Hoppe H, Manthe U (2024)
    A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimension.
    Journal of Chemical Physics 161(13): 134109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [148]
    2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378
    Ellerbrock R, Hoppe H, Manthe U (2023)
    A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations.
    Journal of Chemical Physics 158(24): 244103.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [147]
    2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2981192
    Koidan G, Zahorulko S, Hurieva A, Shvydenko T, Rusanov EB, Rozhenko AB, Manthe U, Kostyuk A (2023)
    Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation.
    Chemistry - A European Journal: e202301675.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [146]
    2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2979524
    Koidan G, Hurieva AN, Rozhenko AB, Manthe U, Spengler T, Zahorulko S, Shvydenko T, Kostyuk A (2023)
    Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application.
    Journal of Organic Chemistry.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [145]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026
    Hoppe H, Manthe U (2022)
    First-Principles Theory for the Reaction of Chlorine with Methane.
    Journal of Physical Chemistry Letters 13(11): 2563-2566.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [144]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962329 OA
    Ellerbrock R, Zhao B, Manthe U (2022)
    Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction.
    Science Advances 8(13): eabm9820.
    PUB | PDF | DOI | WoS | PubMed | Europe PMC
     
  • [143]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328
    Ellerbrock R, Manthe U (2022)
    A non-hierarchical correlation discrete variable representation.
    Journal of Chemical Physics 156(13): 134107.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [142]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620
    Weike T, Manthe U (2022)
    The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling.
    Chemical Physics 555: 111413.
    PUB | DOI | WoS
     
  • [141]
    2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166
    Weike T, Manthe U (2021)
    Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation.
    The Journal of chemical physics 154(19): 194108.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [140]
    2021 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2956915
    Zhao B, Han S, Malbon CL, Manthe U, Yarkony DR, Guo H (2021)
    Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2.
    Nature chemistry.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [139]
    2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2953002
    Zhao B, Manthe U (2021)
    Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach.
    The Journal of chemical physics 154(10): 104115.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [138]
    2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747
    Zhao B, Manthe U (2020)
    Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4.
    The journal of physical chemistry A 124(45): 9400–9412.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [137]
    2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
    Zhao B, Manthe U (2020)
    Non-adiabatic transitions in the reaction of fluorine with methane.
    The Journal of chemical physics 152(23).
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [136]
    2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
    Weike T, Manthe U (2020)
    The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.
    The Journal of chemical physics 152(3): 34101.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [135]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
    Lenzen T, Manthe U (2019)
    Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).
    The Journal of chemical physics 150(6): 64102.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [134]
    2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
    Schäpers D, Manthe U (2019)
    Vibronic coupling in the F·CH4 prereactive complex.
    The Journal of chemical physics 151(10): 104106.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [133]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904
    Ellerbrock R, Manthe U, Palma J (2019)
    A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4.
    Journal of physical chemistry A 123(33): 7237-7245.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [132]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
    Lenzen T, Eisfeld W, Manthe U (2019)
    Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.
    The Journal of chemical physics 150(24): 244115.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [131]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
    Schlimm A, Loew R, Rusch T, Roehricht F, Strunskus T, Tellkamp T, Soennichsen F, Manthe U, Magnussen O, Tuczek F, Herges R (2019)
    Long-Distance Rate Acceleration by Bulk Gold.
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58(20): 6574-6578.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [130]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
    Zhao B, Manthe U (2019)
    Counter-propagating wave packets in the quantum transition state approach to reactive scattering.
    The Journal of chemical physics 150(18): 184103.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [129]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
    Ellerbrock R, Manthe U (2018)
    Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations.
    JOURNAL OF CHEMICAL PHYSICS 148(22): 224303.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [128]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
    Schapers D, Zhao B, Manthe U (2018)
    Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane.
    CHEMICAL PHYSICS 509: 37-44.
    PUB | DOI | WoS
     
  • [127]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
    Manthe U (2018)
    Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach.
    CHEMICAL PHYSICS 515: 279-286.
    PUB | DOI | WoS
     
  • [126]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
    Zhao B, Manthe U, Guo H (2018)
    Fermi resonance controlled product branching in the H plus HOD reaction.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20(25): 17029-17037.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [125]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
    Palma J, Manthe U (2017)
    Non-adiabatic effects in F + CHD3 reactive scattering.
    JOURNAL OF CHEMICAL PHYSICS 146(21): 214117.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [124]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
    Mondelo-Martell M, Huarte-Larranaga F, Manthe U (2017)
    Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling.
    JOURNAL OF CHEMICAL PHYSICS 147(8): 84103.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [123]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
    Manthe U (2017)
    Wavepacket dynamics and the multi-configurational time-dependent Hartree approach.
    JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [122]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
    Lenzen T, Manthe U (2017)
    Neural network based coupled diabatic potential energy surfaces for reactive scattering.
    Journal of Chemical Physics 147(8): 84105.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [121]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
    Zhao B, Manthe U (2017)
    A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering.
    JOURNAL OF CHEMICAL PHYSICS 147(14): 144104.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [120]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
    Manthe U, Weike T (2017)
    On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions.
    JOURNAL OF CHEMICAL PHYSICS 146(6): 64117.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [119]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
    Ellerbrock R, Manthe U (2017)
    Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3.
    JOURNAL OF CHEMICAL PHYSICS 147(24): 241104.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [118]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
    Ellerbrock R, Manthe U (2017)
    H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces.
    CHEMICAL PHYSICS 482: 106-112.
    PUB | DOI | WoS
     
  • [117]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
    Betz V, Goddard BD, Manthe U (2016)
    Wave packet dynamics in the optimal superadiabatic approximation.
    JOURNAL OF CHEMICAL PHYSICS 144(22): 224109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [116]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
    Qi J, Song H, Yang M, Palma J, Manthe U, Guo H (2016)
    Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction.
    JOURNAL OF CHEMICAL PHYSICS 144(17): 171101.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [115]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
    Manthe U, Ellerbrock R (2016)
    S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering.
    JOURNAL OF CHEMICAL PHYSICS 144(20): 204119.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [114]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
    Schaepers D, Manthe U (2016)
    Quasi -Bound States of the F center dot CH4 Complex.
    JOURNAL OF PHYSICAL CHEMISTRY A 120(19): 3186-3195.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [113]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
    Welsch R, Manthe U (2015)
    Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES.
    The Journal of Chemical Physics 142(6): 64309.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [112]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
    Wodraszka R, Manthe U (2015)
    Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule.
    Journal of Physical Chemistry Letters 6(21): 4229-4232.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [111]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
    Palma J, Manthe U (2015)
    A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface.
    Journal of Physical Chemistry A 119(50): 12209-12217.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [110]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
    Welsch R, Manthe U (2015)
    Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering.
    The Journal of Physical Chemistry Letters 6(3): 338-342.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [109]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
    Manthe U (2015)
    The multi-configurational time-dependent Hartree approach revisited.
    The Journal of Chemical Physics 142(24): 244109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [108]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
    Welsch R, Manthe U (2014)
    Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.
    The Journal of Chemical Physics 141(5): 51102.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [107]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
    Welsch R, Manthe U (2014)
    The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction.
    The Journal of Chemical Physics 141(17): 174313.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [106]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
    Manthe U, Welsch R (2014)
    Correlation functions for fully or partially state-resolved reactive scattering calculations.
    The Journal of Chemical Physics 140(24): 244113.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [105]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
    Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U (2014)
    Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane.
    Angewandte Chemie International Edition 53(4): 1122-1126.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [104]
    2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
    Welsch R, Manthe U (2013)
    Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3.
    The Journal of Chemical Physics 138(16): 164118.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [103]
    2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
    Wodraszka R, Manthe U (2013)
    Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates.
    The Journal Of Physical Chemistry A 117(32): 7246-7255.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [102]
    2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
    Westermann T, Eisfeld W, Manthe U (2013)
    Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment.
    The Journal of Chemical Physics 139(1): 14309.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [101]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333
    Welsch R, Huarte-Larranaga F, Manthe U (2012)
    State-to-state reaction probabilities within the quantum transition state framework.
    The Journal of Chemical Physics 136(6): 64117.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [100]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069
    Welsch R, Manthe U (2012)
    Thermal flux based analysis of state-to-state reaction probabilities.
    Molecular Physics 110(9-10): 703-715.
    PUB | DOI | WoS
     
  • [99]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900
    Wodraszka R, Manthe U (2012)
    A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems.
    The Journal of Chemical Physics 136(12): 124119.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [98]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
    Westermann T, Manthe U (2012)
    Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine.
    The Journal Of Chemical Physics 137(22): 22A509.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [97]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
    Wodraszka R, Palma J, Manthe U (2012)
    Vibrational Dynamics of the CH4 center dot F(-)Complex.
    The Journal Of Physical Chemistry A 116(46): 11249-11259.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [96]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
    Welsch R, Manthe U (2012)
    Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials.
    The Journal Of Chemical Physics 137(24): 244106.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [95]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
    Palma J, Manthe U (2012)
    A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-.
    The Journal of Chemical Physics 137(4): 44306.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [94]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
    Westermann T, Manthe U (2012)
    First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy.
    The Journal of Chemical Physics 136(20): 204116.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [93]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342
    Hammer T, Manthe U (2012)
    Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde.
    The Journal of Chemical Physics 136(5): 54105.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [92]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
    Hammer T, Manthe U (2011)
    Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations.
    The Journal of Chemical Physics 134(22): 224305.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [91]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
    Evenhuis CR, Manthe U (2011)
    Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study.
    The Journal of Physical Chemistry A 115(23): 5992-6001.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [90]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989
    Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U (2011)
    Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene.
    The Journal of Chemical Physics 135(18): 184102.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [89]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
    Manthe U (2011)
    Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept.
    Molecular Physics 109(11): 1415-1426.
    PUB | DOI | WoS
     
  • [88]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
    Schiffel G, Manthe U (2010)
    A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality.
    JOURNAL OF CHEMICAL PHYSICS 133(17): 174124.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [87]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
    Schiffel G, Manthe U, Nyman G (2010)
    Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface.
    JOURNAL OF PHYSICAL CHEMISTRY A 114(36): 9617-9622.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [86]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
    Schiffel G, Manthe U (2010)
    Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates.
    JOURNAL OF CHEMICAL PHYSICS 132(8): 84103.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [85]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
    Schiffel G, Manthe U (2010)
    Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3.
    JOURNAL OF CHEMICAL PHYSICS 132(19): 191101.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [84]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
    Schiffel G, Manthe U (2010)
    On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator.
    CHEMICAL PHYSICS 374(1-3): 118-125.
    PUB | DOI | WoS
     
  • [83]
    2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675
    Huarte-Larrañaga F, Manthe U (2009)
    Iterative Diagonalization of Operators.
    In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Hans-DieterMeyer H-D, Gatti F, Worth GA (Eds); Weinheim, Germany: Wiley-VCH: 69-71.
    PUB | DOI
     
  • [82]
    2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699
    Huarte-Larrañaga F, Manthe U (2009)
    MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions.
    In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Meyer H-D, Gatti F, Worth GA (Eds); Weinheim, Germany: Wiley-VCH: 231-247.
    PUB | DOI
     
  • [81]
    2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686
    Huarte-Larrañaga F, Manthe U (2009)
    Correlation Discrete Variable Representation (CDVR).
    In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Meyer H-D, Gatti F, Worth GA (Eds); Weinheim, Germany: Wiley-VCH: 73-80.
    PUB | DOI
     
  • [80]
    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
    Hammer T, Coutinho-Neto MD, Viel A, Manthe U (2009)
    Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.
    JOURNAL OF CHEMICAL PHYSICS 131(22): 224109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [79]
    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
    Andersson S, Nyman G, Arnaldsson A, Manthe U, Jonsson H (2009)
    Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate.
    Journal of Physical Chemistry A 113(16): 4468-4478.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [78]
    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
    Manthe U (2009)
    Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
    Journal of Chemical Physics 130(5): 054109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [77]
    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
    Evenhuis CR, Manthe U (2008)
    Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces.
    JOURNAL OF CHEMICAL PHYSICS 129(2): 24104.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [76]
    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
    Manthe U (2008)
    The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations.
    JOURNAL OF CHEMICAL PHYSICS 128(6): 64108.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [75]
    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
    Viel A, Eisfeld W, Evenhuis CR, Manthe U (2008)
    Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates.
    Chemical Physics 347(1-3): 331-339.
    PUB | DOI | WoS
     
  • [74]
    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
    Manthe U (2008)
    A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
    JOURNAL OF CHEMICAL PHYSICS 128(16): 164116.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [73]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
    Evenhuis C, Nyman G, Manthe U (2007)
    Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators.
    Journal of Chemical Physics 127(14): 144302.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [72]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
    Nyman G, van Harrevelt R, Manthe U (2007)
    Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3.
    JOURNAL OF PHYSICAL CHEMISTRY A 111(41): 10331-10337.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [71]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
    Huarte-Larranaga F, Manthe U (2007)
    Thermal rate constants for polyatomic reactions: First principles quantum theory.
    ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221(2): 171-213.
    PUB | DOI | WoS
     
  • [70]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
    van Harrevelt R, Nyman G, Manthe U (2007)
    Accurate quantum calculations of the reaction rates for H/D+CH4.
    JOURNAL OF CHEMICAL PHYSICS 126(8): 84303.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [69]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
    Viel A, Coutinho-Neto MD, Manthe U (2007)
    The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination.
    JOURNAL OF CHEMICAL PHYSICS 126(2): 24308.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [68]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
    Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)
    Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation.
    Journal of Chemical Physics 124(21): 214306.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [67]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
    Manthe U (2006)
    On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion.
    Chemical Physics 329(1-3): 168-178.
    PUB | DOI | WoS
     
  • [66]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
    Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Norskov JK, Olsen RA, Rossmeisl J, Skulason E, Tautermann CS, Varandas AJC, Vincent JK (2006)
    Predicting catalysis: Understanding ammonia synthesis from first-principles calculations.
    Journal of Physical Chemistry B 110(36): 17719-17735.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [65]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
    van Harrevelt R, Honkala K, Norskov JK, Manthe U (2006)
    The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study.
    Journal of Chemical Physics 124(2): 026102: 026102.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [64]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
    Wu T, Werner HJ, Manthe U (2006)
    Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction.
    Journal of Chemical Physics 124(16): 164307.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [63]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
    van Harrevelt R, Honkala K, Norskov JK, Manthe U (2005)
    The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations.
    Journal of Chemical Physics 122(23): 234702.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [62]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
    Bowman J, Manthe U, Zhang DH (2005)
    Reaction dynamics in the gas phase - Preface.
    CHEMICAL PHYSICS 308(3): 199-200.
    PUB | DOI | WoS
     
  • [61]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
    Huarte-Larranaga F, Manthe U (2005)
    Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach.
    JOURNAL OF CHEMICAL PHYSICS 123(20): 204114.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [60]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
    van Harrevelt R, Manthe U (2005)
    Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.
    JOURNAL OF CHEMICAL PHYSICS 123(6): 64106.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [59]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
    van Harrevelt R, Manthe U (2005)
    Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations.
    Journal of Chemical Physics 123(12): 124706.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [58]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
    Viel A, Krawczyk RP, Manthe U, Domcke W (2004)
    Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation.
    JOURNAL OF CHEMICAL PHYSICS 120(23): 11000-11010.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [57]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
    Wu T, Werner HJ, Manthe U (2004)
    First-principles theory for the H+CH4 -> H2+CH3 reaction.
    Science 306(5705): 2227-2229.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [56]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
    Coutinho-Neto MD, Viel A, Manthe U (2004)
    The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations.
    Journal of Chemical Physics 121(19): 9207-9210.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [55]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
    Manthe U, Capecchi G, Werner HJ (2004)
    The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(21): 5026-5030.
    PUB | DOI | WoS
     
  • [54]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
    van Harrevelt R, Manthe U (2004)
    Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach.
    Journal of Chemical Physics 121(12): 5623-5628.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [53]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
    van Harrevelt R, Manthe U (2004)
    Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100).
    Journal of Chemical Physics 121(8): 3829-3835.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [52]
    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
    Viel A, Krawczyk RP, Manthe U, Domcke W (2003)
    The sudden-polarization effect and its role in the ultrafast photochemistry of ethene.
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42(29): 3434-3436.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [51]
    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
    Krawczyk RP, Viel A, Manthe U, Domcke W (2003)
    Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections.
    JOURNAL OF CHEMICAL PHYSICS 119(3): 1397-1411.
    PUB | DOI | WoS
     
  • [50]
    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
    Wu T, Manthe U (2003)
    A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction.
    JOURNAL OF CHEMICAL PHYSICS 119(1): 14-23.
    PUB | DOI | WoS
     
  • [49]
    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
    Huarte-Larranaga F, Manthe U (2003)
    Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results.
    JOURNAL OF CHEMICAL PHYSICS 118(18): 8261-8267.
    PUB | DOI | WoS
     
  • [48]
    2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
    Huarte-Larranaga F, Manthe U (2002)
    Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3.
    JOURNAL OF CHEMICAL PHYSICS 117(10): 4635-4638.
    PUB | DOI | WoS
     
  • [47]
    2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
    Huarte-Larranaga F, Manthe U (2002)
    Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval.
    JOURNAL OF CHEMICAL PHYSICS 116(7): 2863-2869.
    PUB | DOI | WoS
     
  • [46]
    2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
    Manthe U (2002)
    Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems.
    J. Theo. Comp. Chem. 1: 153.
    PUB
     
  • [45]
    2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
    Manthe U (2002)
    Quantum Molecular Dynamics with Wave Packets.
    In: NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. J. G, D. M, A. M (Eds);10. Jülich: NIC: 361.
    PUB
     
  • [44]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
    Manthe U, Huarte-Larranaga F (2001)
    Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation.
    CHEMICAL PHYSICS LETTERS 349(3-4): 321-328.
    PUB | DOI | WoS
     
  • [43]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
    Huarte-Larranaga F, Manthe U (2001)
    Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations.
    JOURNAL OF PHYSICAL CHEMISTRY A 105(12): 2522-2529.
    PUB | DOI | WoS
     
  • [42]
    2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
    Manthe U (2001)
    Reaction Rates.
    In: Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. W. J (Ed); Berlin/Heidelberg: Springer-Verlag: 167.
    PUB
     
  • [41]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
    Santer M, Manthe U, Stock G (2001)
    Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics.
    JOURNAL OF CHEMICAL PHYSICS 114(5): 2001-2012.
    PUB | DOI | WoS
     
  • [40]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
    Meier C, Manthe U (2001)
    Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster.
    JOURNAL OF CHEMICAL PHYSICS 115(12): 5477-5484.
    PUB | DOI | WoS
     
  • [39]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
    Bowman JM, Wang DY, Huang XC, Huarte-Larranaga F, Manthe U (2001)
    The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction.
    JOURNAL OF CHEMICAL PHYSICS 114(21): 9683-9684.
    PUB | DOI | WoS
     
  • [38]
    2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
    Manthe U (2000)
    Direct Calculation of Reaction Rates.
    In: Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Riganelli A, Lagana A (Eds); Berlin/Heidelberg: Springer-Verlag: 130.
    PUB
     
  • [37]
    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
    Manthe U, Matzkies F (2000)
    Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results.
    JOURNAL OF CHEMICAL PHYSICS 113(14): 5725-5731.
    PUB | DOI | WoS
     
  • [36]
    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
    Manthe U (2000)
    Reaction dynamics.
    NACHRICHTEN AUS DER CHEMIE 48(3): 305-308.
    PUB
     
  • [35]
    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
    Huarte-Larranaga F, Manthe U (2000)
    Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate.
    JOURNAL OF CHEMICAL PHYSICS 113(13): 5115.
    PUB | DOI | WoS
     
  • [34]
    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
    Matzkies F, Manthe U (2000)
    Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl.
    JOURNAL OF CHEMICAL PHYSICS 112(1): 130-136.
    PUB | DOI | WoS
     
  • [33]
    1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
    Manthe U, Bian WS, Werner HJ (1999)
    Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction.
    CHEMICAL PHYSICS LETTERS 313(3-4): 647-654.
    PUB | DOI | WoS
     
  • [32]
    1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
    Matzkies F, Manthe U (1999)
    Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach.
    JOURNAL OF CHEMICAL PHYSICS 110(1): 88-96.
    PUB | DOI | WoS
     
  • [31]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
    Meier C, Engel V, Manthe U (1998)
    An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses.
    JOURNAL OF CHEMICAL PHYSICS 109(1): 36-41.
    PUB | DOI | WoS
     
  • [30]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
    Manthe U, Matzkies F (1998)
    Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN.
    CHEMICAL PHYSICS LETTERS 282(5-6): 442-449.
    PUB | DOI | WoS
     
  • [29]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
    Gerdts T, Manthe U (1998)
    A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine.
    CHEMICAL PHYSICS LETTERS 295(3): 167-174.
    PUB | DOI | WoS
     
  • [28]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
    Pesce L, Gerdts Y, Manthe U, Saalfrank P (1998)
    Variational wave packet method for dissipative photodesorption problems.
    CHEMICAL PHYSICS LETTERS 288(2-4): 383-390.
    PUB | DOI | WoS
     
  • [27]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
    Matzkies F, Manthe U (1998)
    Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH.
    JOURNAL OF CHEMICAL PHYSICS 108(12): 4828-4836.
    PUB | DOI | WoS
     
  • [26]
    1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
    Gerdts T, Manthe U (1997)
    The resonance Raman spectrum of CH3I: An application of the MCTDH approach.
    JOURNAL OF CHEMICAL PHYSICS 107(17): 6584-6593.
    PUB | DOI | WoS
     
  • [25]
    1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
    Gerdts T, Manthe U (1997)
    A wave packet approach to the Liouville-von Neumann equation for dissipative systems.
    JOURNAL OF CHEMICAL PHYSICS 106(8): 3017-3023.
    PUB | DOI | WoS
     
  • [24]
    1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
    Matzkies F, Manthe U (1997)
    A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants.
    JOURNAL OF CHEMICAL PHYSICS 106(7): 2646-2653.
    PUB | DOI | WoS
     
  • [23]
    1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
    Salzgeber RF, Manthe U, Weiss T, Schlier C (1996)
    Improved L(2)-stabilization theory to compute resonances under multichannel conditions.
    CHEMICAL PHYSICS LETTERS 249(3-4): 237-243.
    PUB | DOI | WoS
     
  • [22]
    1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
    Manthe U (1996)
    A time-dependent discrete variable representation for (multiconfiguration) Hartree methods.
    JOURNAL OF CHEMICAL PHYSICS 105(16): 6989-6994.
    PUB | DOI | WoS
     
  • [21]
    1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
    Manthe U (1996)
    Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems.
    In: Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. M. C (Ed); Singapore: World Scientific Publishing: 90.
    PUB
     
  • [20]
    1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
    Manthe U, Matzkies F (1996)
    Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates.
    CHEMICAL PHYSICS LETTERS 252(1-2): 71-76.
    PUB | DOI | WoS
     
  • [19]
    1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
    Manthe U (1995)
    Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets.
    CHEMICAL PHYSICS LETTERS 241(5-6): 497-501.
    PUB | DOI | WoS
     
  • [18]
    1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
    Manthe U (1995)
    A new time-dependent approach to the direct calculation of reaction rates.
    JOURNAL OF CHEMICAL PHYSICS 102(23): 9205-9213.
    PUB | DOI | WoS
     
  • [17]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275
    Manthe U (1994)
    Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states.
    JOURNAL OF CHEMICAL PHYSICS 101(3): 2652-2653.
    PUB | DOI | WoS
     
  • [16]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
    Vef A, Manthe U, Gütlich P, Hauser A (1994)
    Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH).
    JOURNAL OF CHEMICAL PHYSICS 101(11): 9326-9332.
    PUB | DOI | WoS
     
  • [15]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
    Hammerich AD, Manthe U, Kosloff R, Meyer HD, Cederbaum LS (1994)
    Time-dependent photodissociation of methyl iodide with five active modes.
    JOURNAL OF CHEMICAL PHYSICS 101(7): 5623-5646.
    PUB | DOI | WoS
     
  • [14]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271
    Manthe U, Seideman T, Miller WH (1994)
    Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models.
    JOURNAL OF CHEMICAL PHYSICS 101(6): 4759-4768.
    PUB | DOI | WoS
     
  • [13]
    1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277
    Manthe U, Seideman T, Miller WH (1993)
    Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction.
    JOURNAL OF CHEMICAL PHYSICS 99(12): 10078-10081.
    PUB | DOI | WoS
     
  • [12]
    1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284
    Manthe U, Hammerich AD (1993)
    Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide.
    CHEMICAL PHYSICS LETTERS 211(1): 7-14.
    PUB | DOI | WoS
     
  • [11]
    1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
    Manthe U, Miller WH (1993)
    The Cumulative Reaction Probability as Eigenvalue Problem.
    JOURNAL OF CHEMICAL PHYSICS 99(5): 3411-3419.
    PUB | DOI | WoS
     
  • [10]
    1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287
    Manthe U, Meyer HD, Cederbaum LS (1992)
    Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2.
    JOURNAL OF CHEMICAL PHYSICS 97(12): 9062-9071.
    PUB | DOI | WoS
     
  • [9]
    1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
    H.-D. M, Manthe U, J. K, L. S. C (1992)
    Approximate methods for time evolution of wave packets.
    In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 223.
    PUB
     
  • [8]
    1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291
    Manthe U, Meyer HD, Cederbaum LS (1992)
    Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl.
    JOURNAL OF CHEMICAL PHYSICS 97(5): 3199-3213.
    PUB | DOI | WoS
     
  • [7]
    1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846
    H. K, Manthe U (1992)
    Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces.
    In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 83.
    PUB
     
  • [6]
    1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299
    Manthe U, Köppel H (1991)
    Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces.
    CHEMICAL PHYSICS LETTERS 178(1): 36-42.
    PUB | DOI | WoS
     
  • [5]
    1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295
    Manthe U, Köppel H, Cederbaum LS (1991)
    Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study.
    JOURNAL OF CHEMICAL PHYSICS 95(3): 1708-1720.
    PUB | DOI | WoS
     
  • [4]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302
    Spiering H, Alflen M, Gütlich P, Hauser A, Hennen C, Manthe U, Tuzek F (1990)
    Advances in Mössbauer Emission-Spectroscopy.
    HYPERFINE INTERACTIONS 53(1-4): 113-141.
    PUB
     
  • [3]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316
    Meyer HD, Manthe U, Cederbaum LS (1990)
    The multi-configurational time-dependent Hartree approach.
    CHEMICAL PHYSICS LETTERS 165(1): 73-78.
    PUB | DOI | WoS
     
  • [2]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310
    Manthe U, Köppel H (1990)
    Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior.
    JOURNAL OF CHEMICAL PHYSICS 93(3): 1658-1669.
    PUB | DOI | WoS
     
  • [1]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313
    Manthe U, Köppel H (1990)
    New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis.
    JOURNAL OF CHEMICAL PHYSICS 93(1): 345-356.
    PUB | DOI | WoS
     
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