PUB - Publikationen an der Universität Bielefeld

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• [153]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156

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

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• [152]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989894

  Hoppe, H., and 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, 4014–4019.

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• [151]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990820

  Ellerbrock, R., Hoppe, H., and 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 160:224108.

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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., and Martínez, T. J. (2024). QuTree: A tree tensor network package. The Journal of Chemical Physics 160:112501.

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• [149]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2993269

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

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• [148]
  

  2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378

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

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

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• [144]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962329

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

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• [143]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328

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

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• [142]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620

  Weike, T., and 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., and Manthe, U. (2021). Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation. The Journal of chemical physics 154:194108.

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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., and 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., and 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 154:104115.

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• [138]
  

  2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747

  Zhao, B., and 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, 9400–9412.

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• [137]
  

  2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315

  Zhao, B., and Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics 152.

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• [136]
  

  2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375

  Weike, T., and 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 152:34101.

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• [135]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058

  Lenzen, T., and 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 150:64102.

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• [134]
  

  2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580

  Schäpers, D., and Manthe, U. (2019). Vibronic coupling in the F·CH4 prereactive complex. The Journal of chemical physics 151:104106.

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• [133]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904

  Ellerbrock, R., Manthe, U., and 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, 7237-7245.

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• [132]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491

  Lenzen, T., Eisfeld, W., and 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 150:244115.

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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., et al. (2019). Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58, 6574-6578.

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• [130]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644

  Zhao, B., and Manthe, U. (2019). Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of chemical physics 150: 184103.

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• [129]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234

  Ellerbrock, R., and Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS 148:224303.

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• [128]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232

  Schapers, D., Zhao, B., and 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., and Guo, H. (2018). Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 17029-17037.

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• [125]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681

  Palma, J., and Manthe, U. (2017). Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS 146:214117.

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• [124]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104

  Mondelo-Martell, M., Huarte-Larranaga, F., and Manthe, U. (2017). Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS 147:84103.

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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 29:253001.

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• [122]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103

  Lenzen, T., and Manthe, U. (2017). Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics 147:84105.

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• [121]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003

  Zhao, B., and Manthe, U. (2017). A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS 147:144104.

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• [120]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348

  Manthe, U., and Weike, T. (2017). On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS 146:64117.

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• [119]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175

  Ellerbrock, R., and Manthe, U. (2017). Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS 147:241104.

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• [118]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377

  Ellerbrock, R., and Manthe, U. (2017). H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS 482, 106-112.

  PUB | DOI | WoS
   
• [117]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130

  Betz, V., Goddard, B. D., and Manthe, U. (2016). Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS 144:224109.

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• [116]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699

  Manthe, U., and Ellerbrock, R. (2016). S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS 144:204119.

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• [115]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700

  Qi, J., Song, H., Yang, M., Palma, J., Manthe, U., and Guo, H. (2016). Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS 144:171101.

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• [114]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134

  Schaepers, D., and Manthe, U. (2016). Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A 120, 3186-3195.

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• [113]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359

  Welsch, R., and 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 142:64309.

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• [112]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028

  Wodraszka, R., and Manthe, U. (2015). Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters 6, 4229-4232.

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• [111]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249

  Palma, J., and 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, 12209-12217.

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• [110]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790

  Welsch, R., and Manthe, U. (2015). Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters 6, 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 142:244109.

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• [108]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400

  Welsch, R., and 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 141:51102.

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• [107]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542

  Welsch, R., and 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 141:174313.

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• [106]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857

  Manthe, U., and Welsch, R. (2014). Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics 140:244113.

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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., and Manthe, U. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition 53, 1122-1126.

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• [104]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293

  Welsch, R., and 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 138:164118.

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• [103]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062

  Wodraszka, R., and Manthe, U. (2013). Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A 117, 7246-7255.

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• [102]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286

  Westermann, T., Eisfeld, W., and 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 139:14309.

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• [101]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333

  Welsch, R., Huarte-Larranaga, F., and Manthe, U. (2012). State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics 136:64117.

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• [100]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069

  Welsch, R., and Manthe, U. (2012). Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics 110, 703-715.

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• [99]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900

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

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• [98]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307

  Westermann, T., and Manthe, U. (2012). Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics 137:22A509.

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• [97]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457

  Wodraszka, R., Palma, J., and Manthe, U. (2012). Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A 116, 11249-11259.

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• [96]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291

  Welsch, R., and 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 137:244106.

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• [95]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527

  Palma, J., and Manthe, U. (2012). A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics 137:44306.

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• [94]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952

  Westermann, T., and Manthe, U. (2012). First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics 136:204116.

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• [93]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342

  Hammer, T., and 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 136:54105.

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• [92]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406

  Hammer, T., and Manthe, U. (2011). Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics 134:224305.

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• [91]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487

  Evenhuis, C. R., and Manthe, U. (2011). Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A 115, 5992-6001.

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• [90]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989

  Westermann, T., Brodbeck, R., Rozhenko, A. B., Schoeller, W., and 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 135:184102.

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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, 1415-1426.

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• [88]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197

  Schiffel, G., and 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 133:174124.

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• [87]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981

  Schiffel, G., Manthe, U., and 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, 9617-9622.

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• [86]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991

  Schiffel, G., and 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 132:84103.

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• [85]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988

  Schiffel, G., and 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 132:191101.

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• [84]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985

  Schiffel, G., and 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, 118-125.

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• [83]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675

  Huarte-Larrañaga, F., and Manthe, U. (2009). “Iterative Diagonalization of Operators” in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, Hans-DieterMeyer, H. - D., Gatti, F., and Worth, G. A. eds. (Weinheim, Germany: Wiley-VCH), 69-71.

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• [82]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699

  Huarte-Larrañaga, F., and Manthe, U. (2009). “MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions” in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, Meyer, H. - D., Gatti, F., and Worth, G. A. eds. (Weinheim, Germany: Wiley-VCH), 231-247.

  PUB | DOI
   
• [81]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686

  Huarte-Larrañaga, F., and Manthe, U. (2009). “Correlation Discrete Variable Representation (CDVR)” in Multidimensional Quantum Dynamics: MCTDH Theory and Applications, Meyer, H. - D., Gatti, F., and Worth, G. A. eds. (Weinheim, Germany: Wiley-VCH), 73-80.

  PUB | DOI
   
• [80]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994

  Hammer, T., Coutinho-Neto, M. D., Viel, A., and 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, 224109.

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

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999

  Andersson, S., Nyman, G., Arnaldsson, A., Manthe, U., and 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, 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, 054109.

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007

  Evenhuis, C. R., and Manthe, U. (2008). Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 129:24104.

  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 128:64108.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [75]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010

  Viel, A., Eisfeld, W., Evenhuis, C. R., and Manthe, U. (2008). Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics 347, 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 128:164116.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [73]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [72]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019

  Nyman, G., van Harrevelt, R., and Manthe, U. (2007). Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A 111, 10331-10337.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [71]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031

  Huarte-Larranaga, F., and 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, 171-213.

  PUB | DOI | WoS
   
• [70]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027

  van Harrevelt, R., Nyman, G., and Manthe, U. (2007). Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS 126:84303.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [69]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034

  Viel, A., Coutinho-Neto, M. D., and Manthe, U. (2007). The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS 126:24308.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [68]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061

  Viel, A., Eisfeld, W., Neumann, S., Domcke, W., and 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 124:214306.

  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, 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., et al. (2006). Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B 110, 17719-17735.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [65]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071

  van Harrevelt, R., Honkala, K., Norskov, J. K., and 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, 026102:026102.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [64]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067

  Wu, T., Werner, H. J., and Manthe, U. (2006). Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics 124:164307.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [63]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [62]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090

  Bowman, J., Manthe, U., and Zhang, D. H. (2005). Reaction dynamics in the gas phase - Preface. CHEMICAL PHYSICS 308, 199-200.

  PUB | DOI | WoS
   
• [61]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322

  Huarte-Larranaga, F., and Manthe, U. (2005). Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS 123, 204114.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [60]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082

  van Harrevelt, R., and Manthe, U. (2005). Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS 123:64106.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [59]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079

  van Harrevelt, R., and Manthe, U. (2005). Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations. Journal of Chemical Physics 123:124706.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [58]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112

  Viel, A., Krawczyk, R. P., Manthe, U., and 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, 11000-11010.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [57]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094

  Wu, T., Werner, H. J., and Manthe, U. (2004). First-principles theory for the H+CH4 -> H2+CH3 reaction. Science 306, 2227-2229.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [56]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102

  Coutinho-Neto, M. D., Viel, A., and Manthe, U. (2004). The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics 121, 9207-9210.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [55]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098

  Manthe, U., Capecchi, G., and 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, 5026-5030.

  PUB | DOI | WoS
   
• [54]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106

  van Harrevelt, R., and Manthe, U. (2004). Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 121, 5623-5628.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [53]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109

  van Harrevelt, R., and Manthe, U. (2004). Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics 121, 3829-3835.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [52]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117

  Viel, A., Krawczyk, R. P., Manthe, U., and Domcke, W. (2003). The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42, 3434-3436.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [51]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122

  Krawczyk, R. P., Viel, A., Manthe, U., and 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, 1397-1411.

  PUB | DOI | WoS
   
• [50]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127

  Wu, T., and 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, 14-23.

  PUB | DOI | WoS
   
• [49]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130

  Huarte-Larranaga, F., and 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, 8261-8267.

  PUB | DOI | WoS
   
• [48]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133

  Huarte-Larranaga, F., and Manthe, U. (2002). Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS 117, 4635-4638.

  PUB | DOI | WoS
   
• [47]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136

  Huarte-Larranaga, F., and 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, 2863-2869.

  PUB | DOI | WoS
   
• [46]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813

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

  PUB
   
• [45]
  

  2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858

  Manthe, U. (2002). “Quantum Molecular Dynamics with Wave Packets” in NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, J., G., D., M., and A., M. eds., vol. 10, (Jülich: NIC), 361.

  PUB
   
• [44]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139

  Manthe, U., and Huarte-Larranaga, F. (2001). Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS 349, 321-328.

  PUB | DOI | WoS
   
• [43]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153

  Huarte-Larranaga, F., and 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, 2522-2529.

  PUB | DOI | WoS
   
• [42]
  

  2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773

  Manthe, U. (2001). “Reaction Rates” in Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics, W., J. ed. (Berlin/Heidelberg: Springer-Verlag), 167.

  PUB
   
• [41]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156

  Santer, M., Manthe, U., and Stock, G. (2001). Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS 114, 2001-2012.

  PUB | DOI | WoS
   
• [40]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142

  Meier, C., and Manthe, U. (2001). Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS 115, 5477-5484.

  PUB | DOI | WoS
   
• [39]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147

  Bowman, J. M., Wang, D. Y., Huang, X. C., Huarte-Larranaga, F., and 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, 9683-9684.

  PUB | DOI | WoS
   
• [38]
  

  2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741

  Manthe, U. (2000). “Direct Calculation of Reaction Rates” in Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics, Riganelli, A., and Lagana, A. eds. (Berlin/Heidelberg: Springer-Verlag), 130.

  PUB
   
• [37]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160

  Manthe, U., and Matzkies, F. (2000). Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS 113, 5725-5731.

  PUB | DOI | WoS
   
• [36]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145

  Manthe, U. (2000). Reaction dynamics. NACHRICHTEN AUS DER CHEMIE 48, 305-308.

  PUB
   
• [35]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163

  Huarte-Larranaga, F., and Manthe, U. (2000). Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS 113:5115.

  PUB | DOI | WoS
   
• [34]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166

  Matzkies, F., and 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, 130-136.

  PUB | DOI | WoS
   
• [33]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169

  Manthe, U., Bian, W. S., and Werner, H. J. (1999). Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS 313, 647-654.

  PUB | DOI | WoS
   
• [32]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173

  Matzkies, F., and 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, 88-96.

  PUB | DOI | WoS
   
• [31]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222

  Meier, C., Engel, V., and Manthe, U. (1998). An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses. JOURNAL OF CHEMICAL PHYSICS 109, 36-41.

  PUB | DOI | WoS
   
• [30]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234

  Manthe, U., and Matzkies, F. (1998). Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN. CHEMICAL PHYSICS LETTERS 282, 442-449.

  PUB | DOI | WoS
   
• [29]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219

  Gerdts, T., and 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, 167-174.

  PUB | DOI | WoS
   
• [28]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226

  Pesce, L., Gerdts, Y., Manthe, U., and Saalfrank, P. (1998). Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS 288, 383-390.

  PUB | DOI | WoS
   
• [27]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231

  Matzkies, F., and 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, 4828-4836.

  PUB | DOI | WoS
   
• [26]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237

  Gerdts, T., and Manthe, U. (1997). The resonance Raman spectrum of CH3I: An application of the MCTDH approach. JOURNAL OF CHEMICAL PHYSICS 107, 6584-6593.

  PUB | DOI | WoS
   
• [25]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240

  Gerdts, T., and Manthe, U. (1997). A wave packet approach to the Liouville-von Neumann equation for dissipative systems. JOURNAL OF CHEMICAL PHYSICS 106, 3017-3023.

  PUB | DOI | WoS
   
• [24]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243

  Matzkies, F., and Manthe, U. (1997). A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants. JOURNAL OF CHEMICAL PHYSICS 106, 2646-2653.

  PUB | DOI | WoS
   
• [23]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251

  Salzgeber, R. F., Manthe, U., Weiss, T., and Schlier, C. (1996). Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS 249, 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, 6989-6994.

  PUB | DOI | WoS
   
• [21]
  

  1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793

  Manthe, U. (1996). “Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems” in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, M., C. ed. (Singapore: World Scientific Publishing), 90.

  PUB
   
• [20]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248

  Manthe, U., and 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, 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, 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, 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, 2652-2653.

  PUB | DOI | WoS
   
• [16]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260

  Vef, A., Manthe, U., Gütlich, P., and 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, 9326-9332.

  PUB | DOI | WoS
   
• [15]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265

  Hammerich, A. D., Manthe, U., Kosloff, R., Meyer, H. D., and Cederbaum, L. S. (1994). Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS 101, 5623-5646.

  PUB | DOI | WoS
   
• [14]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271

  Manthe, U., Seideman, T., and 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, 4759-4768.

  PUB | DOI | WoS
   
• [13]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277

  Manthe, U., Seideman, T., and Miller, W. H. (1993). Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction. JOURNAL OF CHEMICAL PHYSICS 99, 10078-10081.

  PUB | DOI | WoS
   
• [12]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284

  Manthe, U., and Hammerich, A. D. (1993). Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide. CHEMICAL PHYSICS LETTERS 211, 7-14.

  PUB | DOI | WoS
   
• [11]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281

  Manthe, U., and Miller, W. H. (1993). The Cumulative Reaction Probability as Eigenvalue Problem. JOURNAL OF CHEMICAL PHYSICS 99, 3411-3419.

  PUB | DOI | WoS
   
• [10]
  

  1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287

  Manthe, U., Meyer, H. D., and Cederbaum, L. S. (1992). Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2. JOURNAL OF CHEMICAL PHYSICS 97, 9062-9071.

  PUB | DOI | WoS
   
• [9]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838

  H.-D., M., Manthe, U., J., K., and L. S., C. (1992). “Approximate methods for time evolution of wave packets” in Time-dependent Quantum Molecular Dynamics, J., B., and L., L. eds. (New York: Plenum Press), 223.

  PUB
   
• [8]
  

  1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291

  Manthe, U., Meyer, H. D., and Cederbaum, L. S. (1992). Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl. JOURNAL OF CHEMICAL PHYSICS 97, 3199-3213.

  PUB | DOI | WoS
   
• [7]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846

  H., K., and Manthe, U. (1992). “Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces” in Time-dependent Quantum Molecular Dynamics, J., B., and L., L. eds. (New York: Plenum Press), 83.

  PUB
   
• [6]
  

  1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299

  Manthe, U., and Köppel, H. (1991). Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces. CHEMICAL PHYSICS LETTERS 178, 36-42.

  PUB | DOI | WoS
   
• [5]
  

  1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295

  Manthe, U., Köppel, H., and 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, 1708-1720.

  PUB | DOI | WoS
   
• [4]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302

  Spiering, H., Alflen, M., Gütlich, P., Hauser, A., Hennen, C., Manthe, U., and Tuzek, F. (1990). Advances in Mössbauer Emission-Spectroscopy. HYPERFINE INTERACTIONS 53, 113-141.

  PUB
   
• [3]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316

  Meyer, H. D., Manthe, U., and Cederbaum, L. S. (1990). The multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS LETTERS 165, 73-78.

  PUB | DOI | WoS
   
• [2]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310

  Manthe, U., and Köppel, H. (1990). Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior. JOURNAL OF CHEMICAL PHYSICS 93, 1658-1669.

  PUB | DOI | WoS
   
• [1]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313

  Manthe, U., and Köppel, H. (1990). New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis. JOURNAL OF CHEMICAL PHYSICS 93, 345-356.

  PUB | DOI | WoS