PUB - Publikationen an der Universität Bielefeld

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• [153]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050

  Ellerbrock, R., et al., 2024. QuTree: A tree tensor network package. The Journal of Chemical Physics, 160(11): 112501.

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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: 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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• [150]
  

  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), p 4014–4019.

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• [149]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2993269

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

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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., et al., 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., et al., 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), p 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.

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• [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.

  PUB | DOI | WoS
   
• [141]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166

  Weike, T., & Manthe, U., 2021. Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation. The Journal of chemical physics, 154(19): 194108.

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• [140]
  

  2021 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2956915

  Zhao, B., et al., 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), p 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), p 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., et al., 2019. Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58(20), p 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, p 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, p 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), p 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, p 106-112.

  PUB | DOI | WoS
   
• [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., et al., 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), p 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), p 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), p 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), p 338-342.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [109]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890

  Manthe, U., 2015. The multi-configurational time-dependent Hartree approach revisited. The Journal of Chemical Physics, 142(24): 244109.

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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., et al., 2014. Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), p 1122-1126.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [104]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293

  Welsch, R., & Manthe, U., 2013. Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics, 138(16): 164118.

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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), p 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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [100]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069

  Welsch, R., & Manthe, U., 2012. Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics, 110(9-10), p 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), p 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), p 5992-6001.

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• [90]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989

  Westermann, T., et al., 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), p 1415-1426.

  PUB | DOI | WoS
   
• [88]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197

  Schiffel, G., & Manthe, U., 2010. A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality. JOURNAL OF CHEMICAL PHYSICS, 133(17): 174124.

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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), p 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), p 118-125.

  PUB | DOI | WoS
   
• [83]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675

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

  PUB | DOI
   
• [82]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699

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

  PUB | DOI
   
• [81]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686

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

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• [80]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994

  Hammer, T., et al., 2009. Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS, 131(22), p 224109.

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• [79]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999

  Andersson, S., et al., 2009. Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate. Journal of Physical Chemistry A, 113(16), p 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), p 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., et al., 2008. Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics, 347(1-3), p 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), p 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), p 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., et al., 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), p 168-178.

  PUB | DOI | WoS
   
• [66]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040

  Hellman, A., et al., 2006. Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B, 110(36), p 17719-17735.

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071

  van Harrevelt, R., et al., 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), p 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., et al., 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), p 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), p 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., et al., 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), p 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), p 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), p 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), p 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), p 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), p 3829-3835.

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

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117

  Viel, A., et al., 2003. The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 42(29), p 3434-3436.

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

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122

  Krawczyk, R.P., et al., 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), p 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), p 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), p 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), p 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), p 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, p 153.

  PUB
   
• [45]
  

  2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858

  Manthe, U., 2002. Quantum Molecular Dynamics with Wave Packets. In G. J., M. D., & M. A., eds. NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. no.10 Jülich: NIC, pp. 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), p 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), p 2522-2529.

  PUB | DOI | WoS
   
• [42]
  

  2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773

  Manthe, U., 2001. Reaction Rates. In J. W., ed. Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. Berlin/Heidelberg: Springer-Verlag, pp. 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), p 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), p 5477-5484.

  PUB | DOI | WoS
   
• [39]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147

  Bowman, J.M., et al., 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), p 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, eds. Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Berlin/Heidelberg: Springer-Verlag, pp. 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), p 5725-5731.

  PUB | DOI | WoS
   
• [36]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145

  Manthe, U., 2000. Reaction dynamics. NACHRICHTEN AUS DER CHEMIE, 48(3), p 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), p 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), p 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), p 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), p 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), p 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), p 167-174.

  PUB | DOI | WoS
   
• [28]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226

  Pesce, L., et al., 1998. Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS, 288(2-4), p 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), p 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), p 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), p 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), p 2646-2653.

  PUB | DOI | WoS
   
• [23]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251

  Salzgeber, R.F., et al., 1996. Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS, 249(3-4), p 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), p 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 C. M., ed. Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Singapore: World Scientific Publishing, pp. 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), p 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), p 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), p 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), p 2652-2653.

  PUB | DOI | WoS
   
• [16]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260

  Vef, A., et al., 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), p 9326-9332.

  PUB | DOI | WoS
   
• [15]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265

  Hammerich, A.D., et al., 1994. Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS, 101(7), p 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), p 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), p 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), p 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), p 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), p 9062-9071.

  PUB | DOI | WoS
   
• [9]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838

  H.-D., M., et al., 1992. Approximate methods for time evolution of wave packets. In B. J. & L. L., eds. Time-dependent Quantum Molecular Dynamics. New York: Plenum Press, pp. 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), p 3199-3213.

  PUB | DOI | WoS
   
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  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846

  H., K., & Manthe, U., 1992. Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces. In B. J. & L. L., eds. Time-dependent Quantum Molecular Dynamics. New York: Plenum Press, pp. 83.

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  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), p 36-42.

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  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), p 1708-1720.

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  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302

  Spiering, H., et al., 1990. Advances in Mössbauer Emission-Spectroscopy. HYPERFINE INTERACTIONS, 53(1-4), p 113-141.

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  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), p 73-78.

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  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), p 1658-1669.

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  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), p 345-356.

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