PUB - Publikationen an der Universität Bielefeld

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• [153]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2993269

  Niermann, T.; Hoppe, H.; Manthe, U. (2024): A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimension Journal of Chemical Physics,161:(13):134109

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• [152]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156

  Hoppe, H.; Manthe, U. (2024): Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach The Journal of Chemical Physics,160:(3):034104

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• [151]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989894

  Hoppe, H.; Manthe, U. (2024): Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols ,128:(20): 4014–4019.

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• [150]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990820

  Ellerbrock, R.; Hoppe, H.; Manthe, U. (2024): A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces The Journal of Chemical Physics,160:(22):224108

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• [149]
  

  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):112501

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• [148]
  

  2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378

  Ellerbrock, R.; Hoppe, H.; Manthe, U. (2023): A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations Journal of Chemical Physics,158:(24):244103

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• [147]
  

  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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• [146]
  

  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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• [145]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026

  Hoppe, H.; Manthe, U. (2022): First-Principles Theory for the Reaction of Chlorine with Methane Journal of Physical Chemistry Letters,13:(11): 2563-2566.

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• [144]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962329

  Ellerbrock, R.; Zhao, B.; Manthe, U. (2022): Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction Science Advances ,8:(13):eabm9820

  PUB | PDF | DOI | WoS | PubMed | Europe PMC
   
• [143]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328

  Ellerbrock, R.; Manthe, U. (2022): A non-hierarchical correlation discrete variable representation Journal of Chemical Physics,156:(13):134107

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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: 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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• [115]
  

  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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• [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: 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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• [111]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249

  Palma, J.; Manthe, U. (2015): A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface Journal of Physical Chemistry A,119:(50): 12209-12217.

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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.

  PUB | DOI | WoS
   
• [99]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900

  Wodraszka, R.; Manthe, U. (2012): A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems The Journal of Chemical Physics,136:(12):124119

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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.

  PUB | DOI
   
• [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.

  PUB | DOI
   
• [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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [79]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999

  Andersson, S.; Nyman, G.; Arnaldsson, A.; Manthe, U.; Jonsson, H. (2009): Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate Journal of Physical Chemistry A,113:(16): 4468-4478.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [78]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005

  Manthe, U. (2009): Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach Journal of Chemical Physics,130:(5): 054109.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [77]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007

  Evenhuis, 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: 1897038

  Manthe, U. (2006): On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion Chemical Physics,329:(1-3): 168-178.

  PUB | DOI | WoS
   
• [66]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040

  Hellman, A.; Baerends, 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
   
• [65]
  

  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
   
• [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