PUB - Publikationen an der Universität Bielefeld

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• [153]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156

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

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• [152]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989894

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

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• [151]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990820

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

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• [150]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050

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

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• [149]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2993269

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

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• [148]
  

  2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378

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

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• [147]
  

  2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2981192

  Koidan G, Zahorulko S, Hurieva A, et al. Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation. Chemistry - A European Journal. 2023: e202301675.

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• [146]
  

  2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2979524

  Koidan G, Hurieva AN, Rozhenko AB, et al. Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application. Journal of Organic Chemistry. 2023.

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• [145]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026

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

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• [144]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962329

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

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• [143]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328

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

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• [142]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620

  Weike T, Manthe U. The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics . 2022;555: 111413.

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• [141]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166

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

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• [140]
  

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

  Zhao B, Han S, Malbon CL, Manthe U, Yarkony DR, Guo H. Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry. 2021.

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• [139]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2953002

  Zhao B, Manthe U. Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of chemical physics. 2021;154(10): 104115.

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• [138]
  

  2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747

  Zhao B, Manthe U. Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4. The journal of physical chemistry A. 2020;124(45):9400–9412.

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• [137]
  

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

  Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics. 2020;152(23).

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• [136]
  

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

  Weike T, Manthe U. The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics. 2020;152(3): 34101.

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• [135]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058

  Lenzen T, Manthe U. Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics. 2019;150(6): 64102.

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• [134]
  

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

  Schäpers D, Manthe U. Vibronic coupling in the F·CH4 prereactive complex. The Journal of chemical physics. 2019;151(10): 104106.

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• [133]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904

  Ellerbrock R, Manthe U, Palma J. A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. Journal of physical chemistry A. 2019;123(33):7237-7245.

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• [132]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491

  Lenzen T, Eisfeld W, Manthe U. Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics. 2019;150(24): 244115.

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• [131]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342

  Schlimm A, Loew R, Rusch T, et al. Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2019;58(20):6574-6578.

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• [130]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644

  Zhao B, Manthe U. Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of chemical physics. 2019;150(18): 184103.

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• [129]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234

  Ellerbrock R, Manthe U. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 2018;148(22): 224303.

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• [128]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232

  Schapers D, Zhao B, Manthe U. Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane. CHEMICAL PHYSICS. 2018;509:37-44.

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• [127]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318

  Manthe U. Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS. 2018;515:279-286.

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• [126]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266

  Zhao B, Manthe U, Guo H. Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2018;20(25):17029-17037.

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• [125]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681

  Palma J, Manthe U. Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2017;146(21): 214117.

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• [124]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104

  Mondelo-Martell M, Huarte-Larranaga F, Manthe U. Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS. 2017;147(8): 84103.

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• [123]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335

  Manthe U. Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER. 2017;29(25): 253001.

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• [122]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103

  Lenzen T, Manthe U. Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics. 2017;147(8): 84105.

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• [121]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003

  Zhao B, Manthe U. A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2017;147(14): 144104.

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• [120]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348

  Manthe U, Weike T. On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS. 2017;146(6): 64117.

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• [119]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175

  Ellerbrock R, Manthe U. Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS. 2017;147(24): 241104.

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• [118]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377

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

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• [117]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130

  Betz V, Goddard BD, Manthe U. Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS. 2016;144(22): 224109.

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• [116]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699

  Manthe U, Ellerbrock R. S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2016;144(20): 204119.

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• [115]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700

  Qi J, Song H, Yang M, Palma J, Manthe U, Guo H. Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS. 2016;144(17): 171101.

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• [114]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134

  Schaepers D, Manthe U. Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A. 2016;120(19):3186-3195.

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• [113]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359

  Welsch R, Manthe U. Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES. The Journal of Chemical Physics. 2015;142(6): 64309.

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• [112]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028

  Wodraszka R, Manthe U. Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters. 2015;6(21):4229-4232.

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• [111]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249

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

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• [110]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790

  Welsch R, Manthe U. Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters. 2015;6(3):338-342.

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• [109]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890

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

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• [108]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400

  Welsch R, Manthe U. Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics. 2014;141(5): 51102.

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• [107]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542

  Welsch R, Manthe U. The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction. The Journal of Chemical Physics. 2014;141(17): 174313.

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• [106]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857

  Manthe U, Welsch R. Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics. 2014;140(24): 244113.

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• [105]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756

  Westermann T, Kim JB, Weichman ML, et al. Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition. 2014;53(4):1122-1126.

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• [104]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293

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

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• [103]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062

  Wodraszka R, Manthe U. Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A. 2013;117(32):7246-7255.

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• [102]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286

  Westermann T, Eisfeld W, Manthe U. Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment. The Journal of Chemical Physics. 2013;139(1): 14309.

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• [101]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333

  Welsch R, Huarte-Larranaga F, Manthe U. State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics. 2012;136(6): 64117.

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• [100]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069

  Welsch R, Manthe U. Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics. 2012;110(9-10):703-715.

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• [99]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900

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

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• [98]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307

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

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• [97]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457

  Wodraszka R, Palma J, Manthe U. Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A. 2012;116(46):11249-11259.

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• [96]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291

  Welsch R, Manthe U. Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics. 2012;137(24): 244106.

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• [95]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527

  Palma J, Manthe U. A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics. 2012;137(4): 44306.

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• [94]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952

  Westermann T, Manthe U. First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics. 2012;136(20): 204116.

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• [93]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342

  Hammer T, Manthe U. Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics. 2012;136(5): 54105.

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• [92]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406

  Hammer T, Manthe U. Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics. 2011;134(22): 224305.

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• [91]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487

  Evenhuis CR, Manthe U. Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A. 2011;115(23):5992-6001.

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• [90]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989

  Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U. Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene. The Journal of Chemical Physics. 2011;135(18): 184102.

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• [89]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542

  Manthe U. Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept. Molecular Physics. 2011;109(11):1415-1426.

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• [88]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197

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

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• [87]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981

  Schiffel G, Manthe U, Nyman G. Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface. JOURNAL OF PHYSICAL CHEMISTRY A. 2010;114(36):9617-9622.

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• [86]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991

  Schiffel G, Manthe U. Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS. 2010;132(8): 84103.

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• [85]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988

  Schiffel G, Manthe U. Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS. 2010;132(19): 191101.

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• [84]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985

  Schiffel G, Manthe U. On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator. CHEMICAL PHYSICS. 2010;374(1-3):118-125.

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• [83]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675

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

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• [82]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699

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

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• [81]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686

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

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• [80]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994

  Hammer T, Coutinho-Neto MD, Viel A, Manthe U. Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS. 2009;131(22):224109.

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

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999

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

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

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005

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

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007

  Evenhuis CR, Manthe U. Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 2008;129(2): 24104.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [76]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017

  Manthe U. The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS. 2008;128(6): 64108.

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010

  Viel A, Eisfeld W, Evenhuis CR, Manthe U. Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics. 2008;347(1-3):331-339.

  PUB | DOI | WoS
   
• [74]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015

  Manthe U. A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 2008;128(16): 164116.

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023

  Evenhuis C, Nyman G, Manthe U. Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics. 2007;127(14): 144302.

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019

  Nyman G, van Harrevelt R, Manthe U. Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A. 2007;111(41):10331-10337.

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031

  Huarte-Larranaga F, Manthe U. Thermal rate constants for polyatomic reactions: First principles quantum theory. ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS. 2007;221(2):171-213.

  PUB | DOI | WoS
   
• [70]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027

  van Harrevelt R, Nyman G, Manthe U. Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS. 2007;126(8): 84303.

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034

  Viel A, Coutinho-Neto MD, Manthe U. The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS. 2007;126(2): 24308.

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061

  Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U. Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics. 2006;124(21): 214306.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [67]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038

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

  PUB | DOI | WoS
   
• [66]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040

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

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071

  van Harrevelt R, Honkala K, Norskov JK, Manthe U. The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study. Journal of Chemical Physics. 2006;124(2):026102: 026102.

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067

  Wu T, Werner HJ, Manthe U. Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics. 2006;124(16): 164307.

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085

  van Harrevelt R, Honkala K, Norskov JK, Manthe U. The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics. 2005;122(23): 234702.

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090

  Bowman J, Manthe U, Zhang DH. Reaction dynamics in the gas phase - Preface. CHEMICAL PHYSICS. 2005;308(3):199-200.

  PUB | DOI | WoS
   
• [61]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322

  Huarte-Larranaga F, Manthe U. Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS. 2005;123(20):204114.

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082

  van Harrevelt R, Manthe U. Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS. 2005;123(6): 64106.

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079

  van Harrevelt R, Manthe U. Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations. Journal of Chemical Physics. 2005;123(12): 124706.

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112

  Viel A, Krawczyk RP, Manthe U, Domcke W. Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation. JOURNAL OF CHEMICAL PHYSICS. 2004;120(23):11000-11010.

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094

  Wu T, Werner HJ, Manthe U. First-principles theory for the H+CH4 -> H2+CH3 reaction. Science. 2004;306(5705):2227-2229.

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102

  Coutinho-Neto MD, Viel A, Manthe U. The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics. 2004;121(19):9207-9210.

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098

  Manthe U, Capecchi G, Werner HJ. The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2004;6(21):5026-5030.

  PUB | DOI | WoS
   
• [54]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106

  van Harrevelt R, Manthe U. Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics. 2004;121(12):5623-5628.

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109

  van Harrevelt R, Manthe U. Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics. 2004;121(8):3829-3835.

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

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117

  Viel A, Krawczyk RP, Manthe U, Domcke W. The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2003;42(29):3434-3436.

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

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122

  Krawczyk RP, Viel A, Manthe U, Domcke W. Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections. JOURNAL OF CHEMICAL PHYSICS. 2003;119(3):1397-1411.

  PUB | DOI | WoS
   
• [50]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127

  Wu T, Manthe U. A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS. 2003;119(1):14-23.

  PUB | DOI | WoS
   
• [49]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130

  Huarte-Larranaga F, Manthe U. Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results. JOURNAL OF CHEMICAL PHYSICS. 2003;118(18):8261-8267.

  PUB | DOI | WoS
   
• [48]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133

  Huarte-Larranaga F, Manthe U. Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS. 2002;117(10):4635-4638.

  PUB | DOI | WoS
   
• [47]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136

  Huarte-Larranaga F, Manthe U. Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval. JOURNAL OF CHEMICAL PHYSICS. 2002;116(7):2863-2869.

  PUB | DOI | WoS
   
• [46]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813

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

  PUB
   
• [45]
  

  2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858

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

  PUB
   
• [44]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139

  Manthe U, Huarte-Larranaga F. Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS. 2001;349(3-4):321-328.

  PUB | DOI | WoS
   
• [43]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153

  Huarte-Larranaga F, Manthe U. Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations. JOURNAL OF PHYSICAL CHEMISTRY A. 2001;105(12):2522-2529.

  PUB | DOI | WoS
   
• [42]
  

  2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773

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

  PUB
   
• [41]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156

  Santer M, Manthe U, Stock G. Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS. 2001;114(5):2001-2012.

  PUB | DOI | WoS
   
• [40]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142

  Meier C, Manthe U. Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS. 2001;115(12):5477-5484.

  PUB | DOI | WoS
   
• [39]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147

  Bowman JM, Wang DY, Huang XC, Huarte-Larranaga F, Manthe U. The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS. 2001;114(21):9683-9684.

  PUB | DOI | WoS
   
• [38]
  

  2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741

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

  PUB
   
• [37]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160

  Manthe U, Matzkies F. Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS. 2000;113(14):5725-5731.

  PUB | DOI | WoS
   
• [36]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145

  Manthe U. Reaction dynamics. NACHRICHTEN AUS DER CHEMIE. 2000;48(3):305-308.

  PUB
   
• [35]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163

  Huarte-Larranaga F, Manthe U. Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS. 2000;113(13): 5115.

  PUB | DOI | WoS
   
• [34]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166

  Matzkies F, Manthe U. Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl. JOURNAL OF CHEMICAL PHYSICS. 2000;112(1):130-136.

  PUB | DOI | WoS
   
• [33]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169

  Manthe U, Bian WS, Werner HJ. Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS. 1999;313(3-4):647-654.

  PUB | DOI | WoS
   
• [32]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173

  Matzkies F, Manthe U. Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach. JOURNAL OF CHEMICAL PHYSICS. 1999;110(1):88-96.

  PUB | DOI | WoS
   
• [31]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222

  Meier C, Engel V, Manthe U. An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses. JOURNAL OF CHEMICAL PHYSICS. 1998;109(1):36-41.

  PUB | DOI | WoS
   
• [30]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234

  Manthe U, Matzkies F. Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN. CHEMICAL PHYSICS LETTERS. 1998;282(5-6):442-449.

  PUB | DOI | WoS
   
• [29]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219

  Gerdts T, Manthe U. A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine. CHEMICAL PHYSICS LETTERS. 1998;295(3):167-174.

  PUB | DOI | WoS
   
• [28]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226

  Pesce L, Gerdts Y, Manthe U, Saalfrank P. Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS. 1998;288(2-4):383-390.

  PUB | DOI | WoS
   
• [27]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231

  Matzkies F, Manthe U. Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH. JOURNAL OF CHEMICAL PHYSICS. 1998;108(12):4828-4836.

  PUB | DOI | WoS
   
• [26]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237

  Gerdts T, Manthe U. The resonance Raman spectrum of CH3I: An application of the MCTDH approach. JOURNAL OF CHEMICAL PHYSICS. 1997;107(17):6584-6593.

  PUB | DOI | WoS
   
• [25]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240

  Gerdts T, Manthe U. A wave packet approach to the Liouville-von Neumann equation for dissipative systems. JOURNAL OF CHEMICAL PHYSICS. 1997;106(8):3017-3023.

  PUB | DOI | WoS
   
• [24]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243

  Matzkies F, Manthe U. A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants. JOURNAL OF CHEMICAL PHYSICS. 1997;106(7):2646-2653.

  PUB | DOI | WoS
   
• [23]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251

  Salzgeber RF, Manthe U, Weiss T, Schlier C. Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS. 1996;249(3-4):237-243.

  PUB | DOI | WoS
   
• [22]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246

  Manthe U. A time-dependent discrete variable representation for (multiconfiguration) Hartree methods. JOURNAL OF CHEMICAL PHYSICS. 1996;105(16):6989-6994.

  PUB | DOI | WoS
   
• [21]
  

  1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793

  Manthe U. 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: M. C, ed. Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Singapore: World Scientific Publishing; 1996: 90.

  PUB
   
• [20]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248

  Manthe U, Matzkies F. Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates. CHEMICAL PHYSICS LETTERS. 1996;252(1-2):71-76.

  PUB | DOI | WoS
   
• [19]
  

  1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256

  Manthe U. Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets. CHEMICAL PHYSICS LETTERS. 1995;241(5-6):497-501.

  PUB | DOI | WoS
   
• [18]
  

  1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258

  Manthe U. A new time-dependent approach to the direct calculation of reaction rates. JOURNAL OF CHEMICAL PHYSICS. 1995;102(23):9205-9213.

  PUB | DOI | WoS
   
• [17]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275

  Manthe U. Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states. JOURNAL OF CHEMICAL PHYSICS. 1994;101(3):2652-2653.

  PUB | DOI | WoS
   
• [16]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260

  Vef A, Manthe U, Gütlich P, Hauser A. Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH). JOURNAL OF CHEMICAL PHYSICS. 1994;101(11):9326-9332.

  PUB | DOI | WoS
   
• [15]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265

  Hammerich AD, Manthe U, Kosloff R, Meyer HD, Cederbaum LS. Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS. 1994;101(7):5623-5646.

  PUB | DOI | WoS
   
• [14]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271

  Manthe U, Seideman T, Miller WH. Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models. JOURNAL OF CHEMICAL PHYSICS. 1994;101(6):4759-4768.

  PUB | DOI | WoS
   
• [13]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277

  Manthe U, Seideman T, Miller WH. Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction. JOURNAL OF CHEMICAL PHYSICS. 1993;99(12):10078-10081.

  PUB | DOI | WoS
   
• [12]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284

  Manthe U, Hammerich AD. Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide. CHEMICAL PHYSICS LETTERS. 1993;211(1):7-14.

  PUB | DOI | WoS
   
• [11]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281

  Manthe U, Miller WH. The Cumulative Reaction Probability as Eigenvalue Problem. JOURNAL OF CHEMICAL PHYSICS. 1993;99(5):3411-3419.

  PUB | DOI | WoS
   
• [10]
  

  1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287

  Manthe U, Meyer HD, Cederbaum LS. Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2. JOURNAL OF CHEMICAL PHYSICS. 1992;97(12):9062-9071.

  PUB | DOI | WoS
   
• [9]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838

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

  PUB
   
• [8]
  

  1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291

  Manthe U, Meyer HD, Cederbaum LS. Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl. JOURNAL OF CHEMICAL PHYSICS. 1992;97(5):3199-3213.

  PUB | DOI | WoS
   
• [7]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846

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

  PUB
   
• [6]
  

  1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299

  Manthe U, Köppel H. Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces. CHEMICAL PHYSICS LETTERS. 1991;178(1):36-42.

  PUB | DOI | WoS
   
• [5]
  

  1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295

  Manthe U, Köppel H, Cederbaum LS. Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study. JOURNAL OF CHEMICAL PHYSICS. 1991;95(3):1708-1720.

  PUB | DOI | WoS
   
• [4]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302

  Spiering H, Alflen M, Gütlich P, et al. Advances in Mössbauer Emission-Spectroscopy. HYPERFINE INTERACTIONS. 1990;53(1-4):113-141.

  PUB
   
• [3]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316

  Meyer HD, Manthe U, Cederbaum LS. The multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS LETTERS. 1990;165(1):73-78.

  PUB | DOI | WoS
   
• [2]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310

  Manthe U, Köppel H. Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior. JOURNAL OF CHEMICAL PHYSICS. 1990;93(3):1658-1669.

  PUB | DOI | WoS
   
• [1]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313

  Manthe U, Köppel H. New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis. JOURNAL OF CHEMICAL PHYSICS. 1990;93(1):345-356.

  PUB | DOI | WoS