150 Publikationen

Alle markieren

  • [150]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050
    Ellerbrock, R., et al., 2024. QuTree: A tree tensor network package. The Journal of Chemical Physics, 160(11).
    PUB | DOI | PubMed | Europe PMC
     
  • [149]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156
    Hoppe, H., & Manthe, U., 2024. Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach. The Journal of Chemical Physics, 160(3).
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [148]
    2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2981192
    Koidan, G., et al., 2023. Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation. Chemistry - A European Journal, : e202301675.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [147]
    2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2979524
    Koidan, G., et al., 2023. Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application. Journal of Organic Chemistry.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [146]
    2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378
    Ellerbrock, R., Hoppe, H., & Manthe, U., 2023. A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations. Journal of Chemical Physics, 158(24): 244103.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [145]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962329 OA
    Ellerbrock, R., Zhao, B., & Manthe, U., 2022. Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction. Science Advances , 8(13): eabm9820.
    PUB | PDF | DOI | WoS | PubMed | Europe PMC
     
  • [144]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328
    Ellerbrock, R., & Manthe, U., 2022. A non-hierarchical correlation discrete variable representation. Journal of Chemical Physics, 156(13): 134107.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [143]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026
    Hoppe, H., & Manthe, U., 2022. First-Principles Theory for the Reaction of Chlorine with Methane. Journal of Physical Chemistry Letters, 13(11), p 2563-2566.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [142]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620
    Weike, T., & Manthe, U., 2022. The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics , 555: 111413.
    PUB | DOI | WoS
     
  • [141]
    2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166
    Weike, T., & Manthe, U., 2021. Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation. The Journal of chemical physics, 154(19): 194108.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [140]
    2021 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2956915
    Zhao, B., et al., 2021. Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [139]
    2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2953002
    Zhao, B., & Manthe, U., 2021. Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of chemical physics, 154(10): 104115.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [138]
    2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747
    Zhao, B., & Manthe, U., 2020. Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4. The journal of physical chemistry A, 124(45), p 9400–9412.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [137]
    2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
    Zhao, B., & Manthe, U., 2020. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics, 152(23).
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [136]
    2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
    Weike, T., & Manthe, U., 2020. The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics, 152(3): 34101.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [135]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
    Lenzen, T., & Manthe, U., 2019. Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics, 150(6): 64102.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [134]
    2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
    Schäpers, D., & Manthe, U., 2019. Vibronic coupling in the F·CH4 prereactive complex. The Journal of chemical physics, 151(10): 104106.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [133]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904
    Ellerbrock, R., Manthe, U., & Palma, J., 2019. A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. Journal of physical chemistry A, 123(33), p 7237-7245.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [132]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
    Lenzen, T., Eisfeld, W., & Manthe, U., 2019. Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics, 150(24): 244115.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [131]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
    Schlimm, A., et al., 2019. Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58(20), p 6574-6578.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [130]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
    Zhao, B., & Manthe, U., 2019. Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of chemical physics, 150(18): 184103.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [129]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
    Ellerbrock, R., & Manthe, U., 2018. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS, 148(22): 224303.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [128]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
    Schapers, D., Zhao, B., & Manthe, U., 2018. Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane. CHEMICAL PHYSICS, 509, p 37-44.
    PUB | DOI | WoS
     
  • [127]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
    Manthe, U., 2018. Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS, 515, p 279-286.
    PUB | DOI | WoS
     
  • [126]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
    Zhao, B., Manthe, U., & Guo, H., 2018. Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(25), p 17029-17037.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [125]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
    Palma, J., & Manthe, U., 2017. Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 146(21): 214117.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [124]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
    Mondelo-Martell, M., Huarte-Larranaga, F., & Manthe, U., 2017. Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS, 147(8): 84103.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [123]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
    Manthe, U., 2017. Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER, 29(25): 253001.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [122]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
    Lenzen, T., & Manthe, U., 2017. Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics, 147(8): 84105.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [121]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
    Zhao, B., & Manthe, U., 2017. A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 147(14): 144104.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [120]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
    Manthe, U., & Weike, T., 2017. On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS, 146(6): 64117.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [119]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
    Ellerbrock, R., & Manthe, U., 2017. Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS, 147(24): 241104.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [118]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
    Ellerbrock, R., & Manthe, U., 2017. H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS, 482, p 106-112.
    PUB | DOI | WoS
     
  • [117]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
    Betz, V., Goddard, B.D., & Manthe, U., 2016. Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS, 144(22): 224109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [116]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
    Qi, J., et al., 2016. Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS, 144(17): 171101.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [115]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
    Manthe, U., & Ellerbrock, R., 2016. S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 144(20): 204119.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [114]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
    Schaepers, D., & Manthe, U., 2016. Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A, 120(19), p 3186-3195.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [113]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
    Welsch, R., & Manthe, U., 2015. Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES. The Journal of Chemical Physics, 142(6): 64309.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [112]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
    Palma, J., & Manthe, U., 2015. A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A, 119(50), p 12209-12217.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [111]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
    Wodraszka, R., & Manthe, U., 2015. Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters, 6(21), p 4229-4232.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [110]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
    Welsch, R., & Manthe, U., 2015. Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters, 6(3), p 338-342.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [109]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
    Manthe, U., 2015. The multi-configurational time-dependent Hartree approach revisited. The Journal of Chemical Physics, 142(24): 244109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [108]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
    Welsch, R., & Manthe, U., 2014. Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics, 141(5): 51102.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [107]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
    Welsch, R., & Manthe, U., 2014. The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction. The Journal of Chemical Physics, 141(17): 174313.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [106]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
    Manthe, U., & Welsch, R., 2014. Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics, 140(24): 244113.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [105]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
    Westermann, T., et al., 2014. Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), p 1122-1126.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [104]
    2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
    Welsch, R., & Manthe, U., 2013. Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics, 138(16): 164118.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [103]
    2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
    Wodraszka, R., & Manthe, U., 2013. Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A, 117(32), p 7246-7255.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [102]
    2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
    Westermann, T., Eisfeld, W., & Manthe, U., 2013. Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment. The Journal of Chemical Physics, 139(1): 14309.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [101]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333
    Welsch, R., Huarte-Larranaga, F., & Manthe, U., 2012. State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics, 136(6): 64117.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [100]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069
    Welsch, R., & Manthe, U., 2012. Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics, 110(9-10), p 703-715.
    PUB | DOI | WoS
     
  • [99]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900
    Wodraszka, R., & Manthe, U., 2012. A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems. The Journal of Chemical Physics, 136(12): 124119.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [98]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
    Westermann, T., & Manthe, U., 2012. Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics, 137(22): 22A509.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [97]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
    Wodraszka, R., Palma, J., & Manthe, U., 2012. Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A, 116(46), p 11249-11259.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [96]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
    Welsch, R., & Manthe, U., 2012. Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics, 137(24): 244106.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [95]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
    Palma, J., & Manthe, U., 2012. A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics, 137(4): 44306.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [94]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
    Westermann, T., & Manthe, U., 2012. First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics, 136(20): 204116.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [93]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342
    Hammer, T., & Manthe, U., 2012. Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics, 136(5): 54105.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [92]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
    Hammer, T., & Manthe, U., 2011. Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics, 134(22): 224305.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [91]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
    Evenhuis, C.R., & Manthe, U., 2011. Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A, 115(23), p 5992-6001.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [90]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989
    Westermann, T., et al., 2011. Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene. The Journal of Chemical Physics, 135(18): 184102.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [89]
    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
    Manthe, U., 2011. Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept. Molecular Physics, 109(11), p 1415-1426.
    PUB | DOI | WoS
     
  • [88]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
    Schiffel, G., & Manthe, U., 2010. A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality. JOURNAL OF CHEMICAL PHYSICS, 133(17): 174124.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [87]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
    Schiffel, G., Manthe, U., & Nyman, G., 2010. Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface. JOURNAL OF PHYSICAL CHEMISTRY A, 114(36), p 9617-9622.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [86]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
    Schiffel, G., & Manthe, U., 2010. Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS, 132(8): 84103.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [85]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
    Schiffel, G., & Manthe, U., 2010. Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS, 132(19): 191101.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [84]
    2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
    Schiffel, G., & Manthe, U., 2010. On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator. CHEMICAL PHYSICS, 374(1-3), p 118-125.
    PUB | DOI | WoS
     
  • [83]
    2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675
    Huarte-Larrañaga, F., & Manthe, U., 2009. Iterative Diagonalization of Operators. In H. - D. Hans-DieterMeyer, F. Gatti, & G. A. Worth, eds. Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Weinheim, Germany: Wiley-VCH, pp. 69-71.
    PUB | DOI
     
  • [82]
    2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699
    Huarte-Larrañaga, F., & Manthe, U., 2009. MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions. In H. - D. Meyer, F. Gatti, & G. A. Worth, eds. Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Weinheim, Germany: Wiley-VCH, pp. 231-247.
    PUB | DOI
     
  • [81]
    2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686
    Huarte-Larrañaga, F., & Manthe, U., 2009. Correlation Discrete Variable Representation (CDVR). In H. - D. Meyer, F. Gatti, & G. A. Worth, eds. Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Weinheim, Germany: Wiley-VCH, pp. 73-80.
    PUB | DOI
     
  • [80]
    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
    Hammer, T., et al., 2009. Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS, 131(22), p 224109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [79]
    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
    Andersson, S., et al., 2009. Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate. Journal of Physical Chemistry A, 113(16), p 4468-4478.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [78]
    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
    Manthe, U., 2009. Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics, 130(5), p 054109.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [77]
    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
    Evenhuis, C.R., & Manthe, U., 2008. Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 129(2): 24104.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [76]
    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
    Manthe, U., 2008. The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS, 128(6): 64108.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [75]
    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
    Viel, A., et al., 2008. Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics, 347(1-3), p 331-339.
    PUB | DOI | WoS
     
  • [74]
    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
    Manthe, U., 2008. A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 128(16): 164116.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [73]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
    Evenhuis, C., Nyman, G., & Manthe, U., 2007. Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics, 127(14): 144302.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [72]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
    Nyman, G., van Harrevelt, R., & Manthe, U., 2007. Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A, 111(41), p 10331-10337.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [71]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
    Huarte-Larranaga, F., & Manthe, U., 2007. Thermal rate constants for polyatomic reactions: First principles quantum theory. ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 221(2), p 171-213.
    PUB | DOI | WoS
     
  • [70]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
    van Harrevelt, R., Nyman, G., & Manthe, U., 2007. Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS, 126(8): 84303.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [69]
    2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
    Viel, A., Coutinho-Neto, M.D., & Manthe, U., 2007. The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS, 126(2): 24308.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [68]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
    Viel, A., et al., 2006. Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics, 124(21): 214306.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [67]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
    van Harrevelt, R., et al., 2006. The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study. Journal of Chemical Physics, 124(2), p 026102: 026102.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [66]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
    Manthe, U., 2006. On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics, 329(1-3), p 168-178.
    PUB | DOI | WoS
     
  • [65]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
    Hellman, A., et al., 2006. Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B, 110(36), p 17719-17735.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [64]
    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
    Wu, T., Werner, H.J., & Manthe, U., 2006. Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics, 124(16): 164307.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [63]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
    van Harrevelt, R., et al., 2005. The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics, 122(23): 234702.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [62]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
    Bowman, J., Manthe, U., & Zhang, D.H., 2005. Reaction dynamics in the gas phase - Preface. CHEMICAL PHYSICS, 308(3), p 199-200.
    PUB | DOI | WoS
     
  • [61]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
    Huarte-Larranaga, F., & Manthe, U., 2005. Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS, 123(20), p 204114.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [60]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
    van Harrevelt, R., & Manthe, U., 2005. Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS, 123(6): 64106.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [59]
    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
    van Harrevelt, R., & Manthe, U., 2005. Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations. Journal of Chemical Physics, 123(12): 124706.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [58]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
    Viel, A., et al., 2004. Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation. JOURNAL OF CHEMICAL PHYSICS, 120(23), p 11000-11010.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [57]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
    Wu, T., Werner, H.J., & Manthe, U., 2004. First-principles theory for the H+CH4 -> H2+CH3 reaction. Science, 306(5705), p 2227-2229.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [56]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
    Coutinho-Neto, M.D., Viel, A., & Manthe, U., 2004. The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics, 121(19), p 9207-9210.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [55]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
    Manthe, U., Capecchi, G., & Werner, H.J., 2004. The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(21), p 5026-5030.
    PUB | DOI | WoS
     
  • [54]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
    van Harrevelt, R., & Manthe, U., 2004. Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics, 121(12), p 5623-5628.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [53]
    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
    van Harrevelt, R., & Manthe, U., 2004. Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics, 121(8), p 3829-3835.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [52]
    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
    Viel, A., et al., 2003. The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 42(29), p 3434-3436.
    PUB | DOI | WoS | PubMed | Europe PMC
     
  • [51]
    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
    Krawczyk, R.P., et al., 2003. Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections. JOURNAL OF CHEMICAL PHYSICS, 119(3), p 1397-1411.
    PUB | DOI | WoS
     
  • [50]
    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
    Wu, T., & Manthe, U., 2003. A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS, 119(1), p 14-23.
    PUB | DOI | WoS
     
  • [49]
    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
    Huarte-Larranaga, F., & Manthe, U., 2003. Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results. JOURNAL OF CHEMICAL PHYSICS, 118(18), p 8261-8267.
    PUB | DOI | WoS
     
  • [48]
    2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
    Huarte-Larranaga, F., & Manthe, U., 2002. Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS, 117(10), p 4635-4638.
    PUB | DOI | WoS
     
  • [47]
    2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
    Huarte-Larranaga, F., & Manthe, U., 2002. Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval. JOURNAL OF CHEMICAL PHYSICS, 116(7), p 2863-2869.
    PUB | DOI | WoS
     
  • [46]
    2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
    Manthe, U., 2002. Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem., 1, p 153.
    PUB
     
  • [45]
    2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
    Manthe, U., 2002. Quantum Molecular Dynamics with Wave Packets. In G. J., M. D., & M. A., eds. NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. no.10 Jülich: NIC, pp. 361.
    PUB
     
  • [44]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
    Manthe, U., & Huarte-Larranaga, F., 2001. Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS, 349(3-4), p 321-328.
    PUB | DOI | WoS
     
  • [43]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
    Huarte-Larranaga, F., & Manthe, U., 2001. Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations. JOURNAL OF PHYSICAL CHEMISTRY A, 105(12), p 2522-2529.
    PUB | DOI | WoS
     
  • [42]
    2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
    Manthe, U., 2001. Reaction Rates. In J. W., ed. Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. Berlin/Heidelberg: Springer-Verlag, pp. 167.
    PUB
     
  • [41]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
    Santer, M., Manthe, U., & Stock, G., 2001. Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS, 114(5), p 2001-2012.
    PUB | DOI | WoS
     
  • [40]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
    Meier, C., & Manthe, U., 2001. Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS, 115(12), p 5477-5484.
    PUB | DOI | WoS
     
  • [39]
    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
    Bowman, J.M., et al., 2001. The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS, 114(21), p 9683-9684.
    PUB | DOI | WoS
     
  • [38]
    2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
    Manthe, U., 2000. Direct Calculation of Reaction Rates. In A. Riganelli & A. Lagana, eds. Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Berlin/Heidelberg: Springer-Verlag, pp. 130.
    PUB
     
  • [37]
    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
    Manthe, U., & Matzkies, F., 2000. Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS, 113(14), p 5725-5731.
    PUB | DOI | WoS
     
  • [36]
    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
    Manthe, U., 2000. Reaction dynamics. NACHRICHTEN AUS DER CHEMIE, 48(3), p 305-308.
    PUB
     
  • [35]
    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
    Huarte-Larranaga, F., & Manthe, U., 2000. Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS, 113(13): 5115.
    PUB | DOI | WoS
     
  • [34]
    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
    Matzkies, F., & Manthe, U., 2000. Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl. JOURNAL OF CHEMICAL PHYSICS, 112(1), p 130-136.
    PUB | DOI | WoS
     
  • [33]
    1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
    Manthe, U., Bian, W.S., & Werner, H.J., 1999. Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS, 313(3-4), p 647-654.
    PUB | DOI | WoS
     
  • [32]
    1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
    Matzkies, F., & Manthe, U., 1999. Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach. JOURNAL OF CHEMICAL PHYSICS, 110(1), p 88-96.
    PUB | DOI | WoS
     
  • [31]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
    Meier, C., Engel, V., & Manthe, U., 1998. An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses. JOURNAL OF CHEMICAL PHYSICS, 109(1), p 36-41.
    PUB | DOI | WoS
     
  • [30]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
    Manthe, U., & Matzkies, F., 1998. Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN. CHEMICAL PHYSICS LETTERS, 282(5-6), p 442-449.
    PUB | DOI | WoS
     
  • [29]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
    Gerdts, T., & Manthe, U., 1998. A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine. CHEMICAL PHYSICS LETTERS, 295(3), p 167-174.
    PUB | DOI | WoS
     
  • [28]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
    Pesce, L., et al., 1998. Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS, 288(2-4), p 383-390.
    PUB | DOI | WoS
     
  • [27]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
    Matzkies, F., & Manthe, U., 1998. Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH. JOURNAL OF CHEMICAL PHYSICS, 108(12), p 4828-4836.
    PUB | DOI | WoS
     
  • [26]
    1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
    Gerdts, T., & Manthe, U., 1997. The resonance Raman spectrum of CH3I: An application of the MCTDH approach. JOURNAL OF CHEMICAL PHYSICS, 107(17), p 6584-6593.
    PUB | DOI | WoS
     
  • [25]
    1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
    Gerdts, T., & Manthe, U., 1997. A wave packet approach to the Liouville-von Neumann equation for dissipative systems. JOURNAL OF CHEMICAL PHYSICS, 106(8), p 3017-3023.
    PUB | DOI | WoS
     
  • [24]
    1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
    Matzkies, F., & Manthe, U., 1997. A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants. JOURNAL OF CHEMICAL PHYSICS, 106(7), p 2646-2653.
    PUB | DOI | WoS
     
  • [23]
    1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
    Salzgeber, R.F., et al., 1996. Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS, 249(3-4), p 237-243.
    PUB | DOI | WoS
     
  • [22]
    1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
    Manthe, U., 1996. A time-dependent discrete variable representation for (multiconfiguration) Hartree methods. JOURNAL OF CHEMICAL PHYSICS, 105(16), p 6989-6994.
    PUB | DOI | WoS
     
  • [21]
    1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
    Manthe, U., 1996. Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. In C. M., ed. Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Singapore: World Scientific Publishing, pp. 90.
    PUB
     
  • [20]
    1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
    Manthe, U., & Matzkies, F., 1996. Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates. CHEMICAL PHYSICS LETTERS, 252(1-2), p 71-76.
    PUB | DOI | WoS
     
  • [19]
    1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
    Manthe, U., 1995. Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets. CHEMICAL PHYSICS LETTERS, 241(5-6), p 497-501.
    PUB | DOI | WoS
     
  • [18]
    1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
    Manthe, U., 1995. A new time-dependent approach to the direct calculation of reaction rates. JOURNAL OF CHEMICAL PHYSICS, 102(23), p 9205-9213.
    PUB | DOI | WoS
     
  • [17]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275
    Manthe, U., 1994. Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states. JOURNAL OF CHEMICAL PHYSICS, 101(3), p 2652-2653.
    PUB | DOI | WoS
     
  • [16]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
    Vef, A., et al., 1994. Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH). JOURNAL OF CHEMICAL PHYSICS, 101(11), p 9326-9332.
    PUB | DOI | WoS
     
  • [15]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
    Hammerich, A.D., et al., 1994. Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS, 101(7), p 5623-5646.
    PUB | DOI | WoS
     
  • [14]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271
    Manthe, U., Seideman, T., & Miller, W.H., 1994. Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models. JOURNAL OF CHEMICAL PHYSICS, 101(6), p 4759-4768.
    PUB | DOI | WoS
     
  • [13]
    1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277
    Manthe, U., Seideman, T., & Miller, W.H., 1993. Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction. JOURNAL OF CHEMICAL PHYSICS, 99(12), p 10078-10081.
    PUB | DOI | WoS
     
  • [12]
    1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284
    Manthe, U., & Hammerich, A.D., 1993. Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide. CHEMICAL PHYSICS LETTERS, 211(1), p 7-14.
    PUB | DOI | WoS
     
  • [11]
    1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
    Manthe, U., & Miller, W.H., 1993. The Cumulative Reaction Probability as Eigenvalue Problem. JOURNAL OF CHEMICAL PHYSICS, 99(5), p 3411-3419.
    PUB | DOI | WoS
     
  • [10]
    1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287
    Manthe, U., Meyer, H.D., & Cederbaum, L.S., 1992. Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2. JOURNAL OF CHEMICAL PHYSICS, 97(12), p 9062-9071.
    PUB | DOI | WoS
     
  • [9]
    1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
    H.-D., M., et al., 1992. Approximate methods for time evolution of wave packets. In B. J. & L. L., eds. Time-dependent Quantum Molecular Dynamics. New York: Plenum Press, pp. 223.
    PUB
     
  • [8]
    1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291
    Manthe, U., Meyer, H.D., & Cederbaum, L.S., 1992. Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl. JOURNAL OF CHEMICAL PHYSICS, 97(5), p 3199-3213.
    PUB | DOI | WoS
     
  • [7]
    1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846
    H., K., & Manthe, U., 1992. Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces. In B. J. & L. L., eds. Time-dependent Quantum Molecular Dynamics. New York: Plenum Press, pp. 83.
    PUB
     
  • [6]
    1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299
    Manthe, U., & Köppel, H., 1991. Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces. CHEMICAL PHYSICS LETTERS, 178(1), p 36-42.
    PUB | DOI | WoS
     
  • [5]
    1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295
    Manthe, U., Köppel, H., & Cederbaum, L.S., 1991. Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study. JOURNAL OF CHEMICAL PHYSICS, 95(3), p 1708-1720.
    PUB | DOI | WoS
     
  • [4]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302
    Spiering, H., et al., 1990. Advances in Mössbauer Emission-Spectroscopy. HYPERFINE INTERACTIONS, 53(1-4), p 113-141.
    PUB
     
  • [3]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316
    Meyer, H.D., Manthe, U., & Cederbaum, L.S., 1990. The multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS LETTERS, 165(1), p 73-78.
    PUB | DOI | WoS
     
  • [2]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310
    Manthe, U., & Köppel, H., 1990. Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior. JOURNAL OF CHEMICAL PHYSICS, 93(3), p 1658-1669.
    PUB | DOI | WoS
     
  • [1]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313
    Manthe, U., & Köppel, H., 1990. New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis. JOURNAL OF CHEMICAL PHYSICS, 93(1), p 345-356.
    PUB | DOI | WoS
     

Suche

Publikationen filtern

Darstellung / Sortierung

Export / Einbettung