PUB - Publikationen an der Universität Bielefeld

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• [148]
  

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

  Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application
  Koidan G, Hurieva AN, Rozhenko AB, Manthe U, Spengler T, Zahorulko S, Shvydenko T, Kostyuk A (2023)
  Journal of Organic Chemistry.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [147]
  

  2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378

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

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• [146]
  

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

  Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation
  Koidan G, Zahorulko S, Hurieva A, Shvydenko T, Rusanov EB, Rozhenko AB, Manthe U, Kostyuk A (2023)
  Chemistry - A European Journal: e202301675.

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• [145]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962329

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

  PUB | PDF | DOI | WoS | PubMed | Europe PMC
   
• [144]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328

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

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• [143]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026

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

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• [142]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620

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

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• [141]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166

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

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• [140]
  

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

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

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• [139]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2953002

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

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• [138]
  

  2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747

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

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• [137]
  

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

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

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• [136]
  

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

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

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• [135]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058

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

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• [134]
  

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

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

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• [133]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904

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

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• [132]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491

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

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• [131]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342

  Long-Distance Rate Acceleration by Bulk Gold
  Schlimm A, Loew R, Rusch T, Roehricht F, Strunskus T, Tellkamp T, Soennichsen F, Manthe U, Magnussen O, Tuczek F, Herges R (2019)
  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58(20): 6574-6578.

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• [130]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644

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

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• [129]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234

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

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• [128]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232

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

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• [127]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318

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

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• [126]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266

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

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• [125]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681

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

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• [124]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104

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

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• [123]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335

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

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• [122]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103

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

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• [121]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003

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

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• [120]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348

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

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• [119]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175

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

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• [118]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377

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

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• [117]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130

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

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• [116]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699

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

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• [115]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700

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

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• [114]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134

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

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• [113]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359

  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
  Welsch R, Manthe U (2015)
  The Journal of Chemical Physics 142(6): 64309.

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• [112]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249

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

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• [111]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028

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

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• [110]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790

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

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• [109]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [108]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400

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

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• [107]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [106]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857

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

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• [105]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756

  Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane
  Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U (2014)
  Angewandte Chemie International Edition 53(4): 1122-1126.

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• [104]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293

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

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• [103]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062

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

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• [102]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286

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

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• [101]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333

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

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

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069

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

  PUB | DOI | WoS
   
• [99]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900

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

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• [98]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307

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

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• [97]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457

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

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• [96]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291

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

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• [95]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527

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

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• [94]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952

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

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• [93]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342

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

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• [92]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406

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

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• [91]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487

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

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• [90]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989

  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
  Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U (2011)
  The Journal of Chemical Physics 135(18): 184102.

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• [89]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542

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

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• [88]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197

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

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• [87]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981

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

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• [86]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991

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

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• [85]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988

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

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• [84]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985

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

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• [83]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675

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

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• [82]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699

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

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• [81]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686

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

  PUB | DOI
   
• [80]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994

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

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• [79]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999

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

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

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005

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

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007

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

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017

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

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010

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

  PUB | DOI | WoS
   
• [74]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015

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

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023

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

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019

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

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031

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

  PUB | DOI | WoS
   
• [70]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027

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

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034

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

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061

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

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038

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

  PUB | DOI | WoS
   
• [66]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040

  Predicting catalysis: Understanding ammonia synthesis from first-principles calculations
  Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, et al. (2006)
  Journal of Physical Chemistry B 110(36): 17719-17735.

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071

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

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067

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

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085

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

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090

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

  PUB | DOI | WoS
   
• [61]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322

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

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082

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

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098

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

  PUB | DOI | WoS
   
• [54]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109

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

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

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117

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

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

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122

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

  PUB | DOI | WoS
   
• [50]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127

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

  PUB | DOI | WoS
   
• [49]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130

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

  PUB | DOI | WoS
   
• [48]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133

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

  PUB | DOI | WoS
   
• [47]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136

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

  PUB | DOI | WoS
   
• [46]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813

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

  PUB
   
• [45]
  

  2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858

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

  PUB
   
• [44]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139

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

  PUB | DOI | WoS
   
• [43]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153

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

  PUB | DOI | WoS
   
• [42]
  

  2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773

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

  PUB
   
• [41]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156

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

  PUB | DOI | WoS
   
• [40]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142

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

  PUB | DOI | WoS
   
• [39]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147

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

  PUB | DOI | WoS
   
• [38]
  

  2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741

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

  PUB
   
• [37]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160

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

  PUB | DOI | WoS
   
• [36]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145

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

  PUB
   
• [35]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163

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

  PUB | DOI | WoS
   
• [34]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166

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

  PUB | DOI | WoS
   
• [33]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169

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

  PUB | DOI | WoS
   
• [32]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173

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

  PUB | DOI | WoS
   
• [31]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222

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

  PUB | DOI | WoS
   
• [30]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234

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

  PUB | DOI | WoS
   
• [29]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219

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

  PUB | DOI | WoS
   
• [28]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226

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

  PUB | DOI | WoS
   
• [27]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231

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

  PUB | DOI | WoS
   
• [26]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237

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

  PUB | DOI | WoS
   
• [25]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240

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

  PUB | DOI | WoS
   
• [24]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243

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

  PUB | DOI | WoS
   
• [23]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251

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

  PUB | DOI | WoS
   
• [22]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246

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

  PUB | DOI | WoS
   
• [21]
  

  1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793

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

  PUB
   
• [20]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248

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

  PUB | DOI | WoS
   
• [19]
  

  1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256

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

  PUB | DOI | WoS
   
• [18]
  

  1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258

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

  PUB | DOI | WoS
   
• [17]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275

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

  PUB | DOI | WoS
   
• [16]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260

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

  PUB | DOI | WoS
   
• [15]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265

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

  PUB | DOI | WoS
   
• [14]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271

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

  PUB | DOI | WoS
   
• [13]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277

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

  PUB | DOI | WoS
   
• [12]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284

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

  PUB | DOI | WoS
   
• [11]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281

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

  PUB | DOI | WoS
   
• [10]
  

  1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287

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

  PUB | DOI | WoS
   
• [9]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838

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

  PUB
   
• [8]
  

  1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291

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

  PUB | DOI | WoS
   
• [7]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846

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

  PUB
   
• [6]
  

  1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299

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

  PUB | DOI | WoS
   
• [5]
  

  1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295

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

  PUB | DOI | WoS
   
• [4]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302

  Advances in Mössbauer Emission-Spectroscopy
  Spiering H, Alflen M, Gütlich P, Hauser A, Hennen C, Manthe U, Tuzek F (1990)
  HYPERFINE INTERACTIONS 53(1-4): 113-141.

  PUB
   
• [3]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316

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

  PUB | DOI | WoS
   
• [2]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310

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

  PUB | DOI | WoS
   
• [1]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313

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

  PUB | DOI | WoS