Uwe Manthe

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

150 Publikationen

Alle markieren

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