Uwe Manthe

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

150 Publikationen

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  • [150]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050
    Ellerbrock, R.; Johnson, K. G.; Seritan, S.; Hoppe, H.; Zhang, J. H.; Lenzen, T.; Weike, T.; Manthe, U.; Martínez, T. J. (2024): QuTree: A tree tensor network package The Journal of Chemical Physics,160:(11)
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  • [149]
    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)
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  • [148]
    2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2981192
    Koidan, G.; Zahorulko, S.; Hurieva, A.; Shvydenko, T.; Rusanov, E. B.; Rozhenko, A. B.; Manthe, U.; Kostyuk, A. (2023): Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation Chemistry - A European Journal,e202301675
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  • [147]
    2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2979524
    Koidan, G.; Hurieva, A. N.; Rozhenko, A. B.; 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
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  • [146]
    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
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  • [145]
    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
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  • [144]
    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
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  • [143]
    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.
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  • [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
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  • [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
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  • [140]
    2021 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2956915
    Zhao, B.; Han, S.; Malbon, C. L.; Manthe, U.; Yarkony, D. R.; Guo, H. (2021): Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry
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  • [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
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  • [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.
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  • [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)
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  • [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
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  • [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
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  • [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
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  • [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.
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  • [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
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  • [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.
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  • [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
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  • [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
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  • [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.
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  • [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.
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  • [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.
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  • [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
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  • [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
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  • [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
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  • [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
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  • [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
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  • [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
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  • [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
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  • [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.
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  • [117]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
    Betz, V.; Goddard, B. D.; Manthe, U. (2016): Wave packet dynamics in the optimal superadiabatic approximation JOURNAL OF CHEMICAL PHYSICS,144:(22):224109
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  • [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
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  • [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
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  • [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.
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  • [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
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  • [112]
    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.
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  • [111]
    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.
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  • [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.
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  • [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
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  • [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
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  • [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
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  • [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
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  • [105]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
    Westermann, T.; Kim, J. B.; Weichman, M. L.; Hock, C.; Yacovitch, T. I.; Palma, J.; Neumark, D. M.; 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.
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  • [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
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  • [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.
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  • [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
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  • [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
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  • [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.
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  • [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
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  • [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
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  • [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.
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  • [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
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  • [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
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  • [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
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  • [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
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  • [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
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  • [91]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
    Evenhuis, C. R.; Manthe, U. (2011): Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study The Journal of Physical Chemistry A,115:(23): 5992-6001.
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  • [90]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989
    Westermann, T.; Brodbeck, R.; Rozhenko, A. B.; 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
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  • [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.
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  • [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
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  • [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.
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  • [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
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  • [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
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  • [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.
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  • [83]
    2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675
    Huarte-Larrañaga, F.; Manthe, U. (2009): Iterative Diagonalization of Operators. In: Hans-Dieter Hans-DieterMeyer; Fabien Gatti; Graham A. Worth (Hrsg.): Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Weinheim, Germany: Wiley-VCH. S. 69-71.
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  • [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: Hans-Dieter Meyer; Fabien Gatti; Graham A. Worth (Hrsg.): Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Weinheim, Germany: Wiley-VCH. S. 231-247.
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  • [81]
    2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686
    Huarte-Larrañaga, F.; Manthe, U. (2009): Correlation Discrete Variable Representation (CDVR). In: Hans-Dieter Meyer; Fabien Gatti; Graham A. Worth (Hrsg.): Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Weinheim, Germany: Wiley-VCH. S. 73-80.
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  • [80]
    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
    Hammer, T.; Coutinho-Neto, M. D.; 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.
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  • [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, C. R.; 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, C. R.; 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, M. D.; 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: 1897071
    van Harrevelt, R.; Honkala, K.; Norskov, J. K.; 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
     
  • [66]
    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
     
  • [65]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
    Hellman, A.; Baerends, E. J.; Biczysko, M.; Bligaard, T.; Christensen, C. H.; Clary, D. C.; Dahl, S.; van Harrevelt, R.; Honkala, K.; Jonsson, H.; Kroes, G. J.; Luppi, M.; Manthe, U.; Norskov, J. K.; Olsen, R. A.; Rossmeisl, J.; Skulason, E.; Tautermann, C. S.; Varandas, A. J. C.; Vincent, J. K. (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
     
  • [64]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
    Wu, T.; Werner, H. J.; 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, J. K.; 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, D. H. (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, R. P.; 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, H. J.; 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, M. D.; 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, H. J. (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, R. P.; 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, R. P.; 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: Grotendorst J.; Marx D.; Muramatsu A. (Hrsg.): NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. Jülich: NIC. (10). S. 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: Jakubetz W. (Hrsg.): Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. Berlin/Heidelberg: Springer-Verlag. S. 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, J. M.; Wang, D. Y.; Huang, X. C.; 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: A. Riganelli; A. Lagana (Hrsg.): Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Berlin/Heidelberg: Springer-Verlag. S. 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, W. S.; Werner, H. J. (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, R. F.; 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: Chergui M. (Hrsg.): Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Singapore: World Scientific Publishing. S. 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, A. D.; Manthe, U.; Kosloff, R.; Meyer, H. D.; Cederbaum, L. S. (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, W. H. (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, W. H. (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, A. D. (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, W. H. (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, H. D.; Cederbaum, L. S. (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: Broeckhove J.; Lathouwers L. (Hrsg.): Time-dependent Quantum Molecular Dynamics. New York: Plenum Press. S. 223.
    PUB
     
  • [8]
    1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291
    Manthe, U.; Meyer, H. D.; Cederbaum, L. S. (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: Broeckhove J.; Lathouwers L. (Hrsg.): Time-dependent Quantum Molecular Dynamics. New York: Plenum Press. S. 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, L. S. (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, H. D.; Manthe, U.; Cederbaum, L. S. (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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