Uwe Manthe

uwe.manthe@uni-bielefeld.de
PEVZ-ID
109657

153 Publikationen

Alle markieren

  • [153]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156
    Hoppe, H. & Manthe, U. (2024). Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach. The Journal of Chemical Physics, 160(3): 034104 . AIP Publishing. doi:10.1063/5.0188748.
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  • [152]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989894
    Hoppe, H. & Manthe, U. (2024). Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols , 128(20), 4014–4019. American Chemical Society. doi:10.1021/acs.jpca.4c01952.
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  • [151]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990820
    Ellerbrock, R., Hoppe, H. & Manthe, U. (2024). A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. The Journal of Chemical Physics, 160(22): 224108. AIP Publishing. doi:10.1063/5.0216977.
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  • [150]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050
    Ellerbrock, R., Johnson, K.G., Seritan, S., Hoppe, H., Zhang, J.H., Lenzen, T., Weike, T., Manthe, U. & Martínez, T.J. (2024). QuTree: A tree tensor network package. The Journal of Chemical Physics, 160(11): 112501. AIP Publishing. doi:10.1063/5.0180233.
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  • [149]
    2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2993269
    Niermann, T., Hoppe, H. & Manthe, U. (2024). A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimension. Journal of Chemical Physics, 161(13): 134109. American Institute of Physics. doi:10.1063/5.0228399.
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  • [148]
    2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378
    Ellerbrock, R., Hoppe, H. & Manthe, U. (2023). A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations. Journal of Chemical Physics, 158(24): 244103. American Institute of Physics. doi:10.1063/5.0157810.
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  • [147]
    2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2981192
    Koidan, G., Zahorulko, S., Hurieva, A., Shvydenko, T., Rusanov, E.B., Rozhenko, A.B., Manthe, U. & Kostyuk, A. (2023). Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation. Chemistry - A European Journal: e202301675. Wiley. doi:10.1002/chem.202301675.
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  • [146]
    2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2979524
    Koidan, G., Hurieva, A.N., Rozhenko, A.B., Manthe, U., Spengler, T., Zahorulko, S., Shvydenko, T. & Kostyuk, A. (2023). Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application. Journal of Organic Chemistry. American Chemical Society . doi:10.1021/acs.joc.3c00470.
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  • [145]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026
    Hoppe, H. & Manthe, U. (2022). First-Principles Theory for the Reaction of Chlorine with Methane. Journal of Physical Chemistry Letters, 13(11), 2563-2566. American Chemical Society. doi:10.1021/acs.jpclett.2c00407.
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  • [144]
    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. American Association for the Advancement of Science. doi:10.1126/sciadv.abm9820.
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  • [143]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328
    Ellerbrock, R. & Manthe, U. (2022). A non-hierarchical correlation discrete variable representation. Journal of Chemical Physics, 156(13): 134107. American Institute of Physics. doi:10.1063/5.0088509.
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  • [142]
    2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620
    Weike, T. & Manthe, U. (2022). The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics , 555: 111413. Elsevier. doi:10.1016/j.chemphys.2021.111413.
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  • [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. American Institute of Physics (AIP). doi:10.1063/5.0054105.
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  • [140]
    2021 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2956915
    Zhao, B., Han, S., Malbon, C.L., Manthe, U., Yarkony, D.R. & Guo, H. (2021). Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry. Nature Publishing Group. doi:10.1038/s41557-021-00730-1.
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  • [139]
    2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2953002
    Zhao, B. & Manthe, U. (2021). Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of chemical physics, 154(10): 104115. American Institute of Physics (AIP). doi:10.1063/5.0045054.
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  • [138]
    2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747
    Zhao, B. & Manthe, U. (2020). Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4. The journal of physical chemistry A, 124(45), 9400–9412. American Chemical Society (ACS). doi:10.1021/acs.jpca.0c08461.
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  • [137]
    2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
    Zhao, B. & Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics, 152(23). American Institute of Physics (AIP). doi:10.1063/5.0013852.
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  • [136]
    2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
    Weike, T. & Manthe, U. (2020). The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics, 152(3): 34101. American Institute of Physics . doi:10.1063/1.5140984.
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  • [135]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
    Lenzen, T. & Manthe, U. (2019). Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics, 150(6): 64102. American Institute of Physics (AIP). doi:10.1063/1.5063907.
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  • [134]
    2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
    Schäpers, D. & Manthe, U. (2019). Vibronic coupling in the F·CH4 prereactive complex. The Journal of chemical physics, 151(10): 104106. American Institute of Physics (AIP). doi:10.1063/1.5110246.
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  • [133]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904
    Ellerbrock, R., Manthe, U. & Palma, J. (2019). A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. Journal of physical chemistry A, 123(33), 7237-7245. American Chemical Society (ACS). doi:10.1021/acs.jpca.9b06060.
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  • [132]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
    Lenzen, T., Eisfeld, W. & Manthe, U. (2019). Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics, 150(24): 244115. American Institute of Physics (AIP). doi:10.1063/1.5109877.
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  • [131]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
    Schlimm, A., Loew, R., Rusch, T., Roehricht, F., Strunskus, T., Tellkamp, T., Soennichsen, F., Manthe, U., Magnussen, O., Tuczek, F. & Herges, R. (2019). Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58(20), 6574-6578. Wiley-v C H Verlag Gmbh. doi:10.1002/anie.201814342.
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  • [130]
    2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
    Zhao, B. & Manthe, U. (2019). Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of chemical physics, 150(18): 184103. AIP Publishing. doi:10.1063/1.5097997.
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  • [129]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
    Ellerbrock, R. & Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS, 148(22): 224303. Amer Inst Physics. doi:10.1063/1.5037797.
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  • [128]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
    Schapers, D., Zhao, B. & Manthe, U. (2018). Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane. CHEMICAL PHYSICS, 509, 37-44. Elsevier Science Bv. doi:10.1016/j.chemphys.2018.02.025.
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  • [127]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
    Manthe, U. (2018). Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS, 515, 279-286. Elsevier Science BV. doi:10.1016/j.chemphys.2018.05.004.
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  • [126]
    2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
    Zhao, B., Manthe, U. & Guo, H. (2018). Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(25), 17029-17037. Royal Soc Chemistry. doi:10.1039/c8cp02279h.
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  • [125]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
    Palma, J. & Manthe, U. (2017). Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 146(21): 214117. Amer Inst Physics. doi:10.1063/1.4984593.
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  • [124]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
    Mondelo-Martell, M., Huarte-Larranaga, F. & Manthe, U. (2017). Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS, 147(8): 84103. Amer Inst Physics. doi:10.1063/1.4995550.
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  • [123]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
    Manthe, U. (2017). Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER, 29(25): 253001. Iop Publishing Ltd. doi:10.1088/1361-648X/aa6e96.
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  • [122]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
    Lenzen, T. & Manthe, U. (2017). Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics, 147(8): 84105. Amer Inst Physics. doi:10.1063/1.4997995.
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  • [121]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
    Zhao, B. & Manthe, U. (2017). A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 147(14): 144104. Amer Inst Physics. doi:10.1063/1.5003226.
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  • [120]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
    Manthe, U. & Weike, T. (2017). On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS, 146(6): 64117. Amer Inst Physics. doi:10.1063/1.4975662.
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  • [119]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
    Ellerbrock, R. & Manthe, U. (2017). Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS, 147(24): 241104. Amer Inst Physics. doi:10.1063/1.5018254.
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  • [118]
    2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
    Ellerbrock, R. & Manthe, U. (2017). H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS, 482, 106-112. Elsevier Science BV. doi:10.1016/j.chemphys.2016.08.032.
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  • [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. Amer Inst Physics. doi:10.1063/1.4953577.
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  • [116]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
    Manthe, U. & Ellerbrock, R. (2016). S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 144(20): 204119. Amer Inst Physics. doi:10.1063/1.4952478.
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  • [115]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
    Qi, J., Song, H., Yang, M., Palma, J., Manthe, U. & Guo, H. (2016). Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS, 144(17): 171101. Amer Inst Physics. doi:10.1063/1.4948547.
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  • [114]
    2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
    Schaepers, D. & Manthe, U. (2016). Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A, 120(19), 3186-3195. Amer Chemical Soc. doi:10.1021/acs.jpca.5b11694.
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  • [113]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
    Welsch, R. & Manthe, U. (2015). Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES. The Journal of Chemical Physics, 142(6): 64309. American Institute Of Physics. doi:10.1063/1.4906825.
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  • [112]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
    Wodraszka, R. & Manthe, U. (2015). Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters, 6(21), 4229-4232. Amer Chemical Soc. doi:10.1021/acs.jpclett.5b01869.
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  • [111]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
    Palma, J. & Manthe, U. (2015). A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A, 119(50), 12209-12217. Amer Chemical Soc. doi:10.1021/acs.jpca.5b06184.
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  • [110]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
    Welsch, R. & Manthe, U. (2015). Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters, 6(3), 338-342. American Chemical Society. doi:10.1021/jz502525p.
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  • [109]
    2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
    Manthe, U. (2015). The multi-configurational time-dependent Hartree approach revisited. The Journal of Chemical Physics, 142(24): 244109. American Institute Of Physics. doi:10.1063/1.4922889.
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  • [108]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
    Welsch, R. & Manthe, U. (2014). Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics, 141(5): 51102. AIP Publishing. doi:10.1063/1.4891917.
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  • [107]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
    Welsch, R. & Manthe, U. (2014). The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction. The Journal of Chemical Physics, 141(17): 174313. AIP Publishing. doi:10.1063/1.4900735.
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  • [106]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
    Manthe, U. & Welsch, R. (2014). Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics, 140(24): 244113. AIP Publishing. doi:10.1063/1.4884716.
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  • [105]
    2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
    Westermann, T., Kim, J.B., Weichman, M.L., Hock, C., Yacovitch, T.I., Palma, J., Neumark, D.M. & Manthe, U. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), 1122-1126. Wiley-Blackwell. doi:10.1002/anie.201307822.
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  • [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. AIP Publishing. doi:10.1063/1.4802059.
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  • [103]
    2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
    Wodraszka, R. & Manthe, U. (2013). Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A, 117(32), 7246-7255. American Chemical Society (ACS). doi:10.1021/jp401129t.
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  • [102]
    2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
    Westermann, T., Eisfeld, W. & Manthe, U. (2013). Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment. The Journal of Chemical Physics, 139(1): 14309. AIP Publishing. doi:10.1063/1.4812251.
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  • [101]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333
    Welsch, R., Huarte-Larranaga, F. & Manthe, U. (2012). State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics, 136(6): 64117. AIP Publishing. doi:10.1063/1.3684631.
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  • [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), 703-715. Informa UK Limited. doi:10.1080/00268976.2012.657803.
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  • [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. AIP Publishing. doi:10.1063/1.3698308.
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  • [98]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
    Westermann, T. & Manthe, U. (2012). Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics, 137(22): 22A509. AIP Publishing. doi:10.1063/1.4733676.
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  • [97]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
    Wodraszka, R., Palma, J. & Manthe, U. (2012). Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A, 116(46), 11249-11259. American Chemical Society (ACS). doi:10.1021/jp3052642.
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  • [96]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
    Welsch, R. & Manthe, U. (2012). Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics, 137(24): 244106. AIP Publishing. doi:10.1063/1.4772585.
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  • [95]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
    Palma, J. & Manthe, U. (2012). A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics, 137(4): 44306. AIP Publishing. doi:10.1063/1.4737382.
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  • [94]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
    Westermann, T. & Manthe, U. (2012). First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics, 136(20): 204116. AIP Publishing. doi:10.1063/1.4720567.
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  • [93]
    2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342
    Hammer, T. & Manthe, U. (2012). Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde. The Journal of Chemical Physics, 136(5): 54105. AIP Publishing. doi:10.1063/1.3681166.
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    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. AIP Publishing. doi:10.1063/1.3598110.
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    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), 5992-6001. American Chemical Society (ACS). doi:10.1021/jp1103998.
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    2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989
    Westermann, T., Brodbeck, R., Rozhenko, A.B., Schoeller, W. & Manthe, U. (2011). Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arene. The Journal of Chemical Physics, 135(18): 184102. AIP Publishing. doi:10.1063/1.3658040.
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    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), 1415-1426. Informa UK Limited. doi:10.1080/00268976.2011.564594.
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    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. AIP Publishing. doi:10.1063/1.3489409.
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    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), 9617-9622. American Chemical Society (ACS). doi:10.1021/jp911880u.
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    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. AIP Publishing. doi:10.1063/1.3304920.
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    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. AIP Publishing. doi:10.1063/1.3428622.
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    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), 118-125. Elsevier BV. doi:10.1016/j.chemphys.2010.07.006.
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    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 (Hrsg.), Multidimensional Quantum Dynamics: MCTDH Theory and Applications (S. 69-71). Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527627400.ch9.
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    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 (Hrsg.), Multidimensional Quantum Dynamics: MCTDH Theory and Applications (S. 231-247). Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527627400.ch19.
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    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 (Hrsg.), Multidimensional Quantum Dynamics: MCTDH Theory and Applications (S. 73-80). Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527627400.ch10.
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    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
    Hammer, T., Coutinho-Neto, M.D., Viel, A. & Manthe, U. (2009). Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS, 131(22), 224109. AIP Publishing. doi:10.1063/1.3272610.
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    2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
    Andersson, S., Nyman, G., Arnaldsson, A., Manthe, U. & Jonsson, H. (2009). Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate. Journal of Physical Chemistry A, 113(16), 4468-4478. American Chemical Society (ACS). doi:10.1021/jp811070w.
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    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), 054109. AIP Publishing. doi:10.1063/1.3069655.
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    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. AIP Publishing. doi:10.1063/1.2951988.
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    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. AIP Publishing. doi:10.1063/1.2829404.
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    2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
    Viel, A., Eisfeld, W., Evenhuis, C.R. & Manthe, U. (2008). Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics, 347(1-3), 331-339. Elsevier BV. doi:10.1016/j.chemphys.2007.10.001.
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    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. AIP Publishing. doi:10.1063/1.2902982.
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    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. AIP Publishing. doi:10.1063/1.2779034.
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    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), 10331-10337. American Chemical Society (ACS). doi:10.1021/jp071892t.
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    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), 171-213. Walter de Gruyter GmbH. doi:10.1524/zpch.2007.221.2.171.
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    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. AIP Publishing. doi:10.1063/1.2464102.
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    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. AIP Publishing. doi:10.1063/1.2406074.
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    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
    Viel, A., Eisfeld, W., Neumann, S., Domcke, W. & Manthe, U. (2006). Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics, 124(21): 214306. AIP Publishing. doi:10.1063/1.2202316.
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    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), 168-178. Elsevier BV. doi:10.1016/j.chemphys.2006.05.028.
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    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
    Hellman, A., Baerends, E.J., Biczysko, M., Bligaard, T., Christensen, C.H., Clary, D.C., Dahl, S., van Harrevelt, R., Honkala, K., Jonsson, H., Kroes, G.J., Luppi, M., Manthe, U., Norskov, J.K., Olsen, R.A., Rossmeisl, J., Skulason, E., Tautermann, C.S., Varandas, A.J.C. & Vincent, J.K. (2006). Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B, 110(36), 17719-17735. American Chemical Society (ACS). doi:10.1021/jp056982h.
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    2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
    van Harrevelt, R., Honkala, K., Norskov, J.K. & Manthe, U. (2006). The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study. Journal of Chemical Physics, 124(2), 026102: 026102. AMER INST PHYSICS. doi:10.1063/.1.2150827.
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    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. AIP Publishing. doi:10.1063/1.2189223.
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    2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
    van Harrevelt, R., Honkala, K., Norskov, J.K. & Manthe, U. (2005). The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics, 122(23): 234702. AIP Publishing. doi:10.1063/1.1927513.
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    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), 199-200. Elsevier BV. doi:10.1016/j.chemphys.2004.09.007.
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    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), 204114. AMER INST PHYSICS. doi:10.1063/1.2132273.
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    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. AIP Publishing. doi:10.1063/1.1995692.
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    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. AIP Publishing. doi:10.1063/1.2043027.
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    2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
    Viel, A., Krawczyk, R.P., Manthe, U. & Domcke, W. (2004). Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation. JOURNAL OF CHEMICAL PHYSICS, 120(23), 11000-11010. AIP Publishing. doi:10.1063/1.1740696.
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    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), 2227-2229. American Association for the Advancement of Science (AAAS). doi:10.1126/science.1104085.
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    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), 9207-9210. AIP Publishing. doi:10.1063/1.1814356.
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    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), 5026-5030. Royal Society of Chemistry (RSC). doi:10.1039/B409587A.
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    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), 5623-5628. AIP Publishing. doi:10.1063/1.1782811.
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    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), 3829-3835. AIP Publishing. doi:10.1063/1.1775785.
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    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
    Viel, A., Krawczyk, R.P., Manthe, U. & Domcke, W. (2003). The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 42(29), 3434-3436. Wiley. doi:10.1002/anie.200351193.
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    2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
    Krawczyk, R.P., Viel, A., Manthe, U. & Domcke, W. (2003). Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections. JOURNAL OF CHEMICAL PHYSICS, 119(3), 1397-1411. AIP Publishing. doi:10.1063/1.1580092.
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    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), 14-23. AIP Publishing. doi:10.1063/1.1577328.
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    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), 8261-8267. AIP Publishing. doi:10.1063/1.1565108.
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    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), 4635-4638. AIP Publishing. doi:10.1063/1.1503309.
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    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), 2863-2869. AIP Publishing. doi:10.1063/1.1436307.
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    2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
    Manthe, U. (2002). Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem., 1, 153.
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    2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
    Manthe, U. (2002). Quantum Molecular Dynamics with Wave Packets. In G. J., M. D. & M. A. (Hrsg.), NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s (S. 361). Jülich: NIC.
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    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), 321-328. Elsevier BV. doi:10.1016/S0009-2614(01)01207-6.
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    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), 2522-2529. American Chemical Society (ACS). doi:10.1021/jp003579w.
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    2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
    Manthe, U. (2001). Reaction Rates. In J. W. (Hrsg.), Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics (S. 167). Berlin/Heidelberg: Springer-Verlag.
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    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), 2001-2012. AIP Publishing. doi:10.1063/1.1336576.
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    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), 5477-5484. AIP Publishing. doi:10.1063/1.1389307.
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    2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
    Bowman, J.M., Wang, D.Y., Huang, X.C., Huarte-Larranaga, F. & Manthe, U. (2001). The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS, 114(21), 9683-9684. AIP Publishing. doi:10.1063/1.1370944.
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    2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
    Manthe, U. (2000). Direct Calculation of Reaction Rates. In A. Riganelli & A. Lagana (Hrsg.), Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics (S. 130). Berlin/Heidelberg: Springer-Verlag.
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    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), 5725-5731. AIP Publishing. doi:10.1063/1.1290284.
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    2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
    Manthe, U. (2000). Reaction dynamics. NACHRICHTEN AUS DER CHEMIE, 48(3), 305-308. WILEY-V C H VERLAG GMBH.
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    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. AIP Publishing. doi:10.1063/1.1311802.
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    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), 130-136. AIP Publishing. doi:10.1063/1.480568.
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    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), 647-654. Elsevier BV. doi:10.1016/S0009-2614(99)00998-7.
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    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), 88-96. AIP Publishing. doi:10.1063/1.478128.
    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), 36-41. AIP Publishing. doi:10.1063/1.476537.
    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), 442-449. Elsevier BV. doi:10.1016/S0009-2614(97)01236-0.
    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), 167-174. Elsevier BV. doi:10.1016/S0009-2614(98)00959-2.
    PUB | DOI | WoS
     
  • [28]
    1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
    Pesce, L., Gerdts, Y., Manthe, U. & Saalfrank, P. (1998). Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS, 288(2-4), 383-390. Elsevier BV. doi:10.1016/S0009-2614(98)00313-3.
    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), 4828-4836. AIP Publishing. doi:10.1063/1.475892.
    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), 6584-6593. AIP Publishing. doi:10.1063/1.474901.
    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), 3017-3023. AIP Publishing. doi:10.1063/1.473075.
    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), 2646-2653. AIP Publishing. doi:10.1063/1.473359.
    PUB | DOI | WoS
     
  • [23]
    1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
    Salzgeber, R.F., Manthe, U., Weiss, T. & Schlier, C. (1996). Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS, 249(3-4), 237-243. Elsevier BV. doi:10.1016/0009-2614(95)01390-3.
    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), 6989-6994. AIP Publishing. doi:10.1063/1.471847.
    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. (Hrsg.), Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems (S. 90). Singapore: World Scientific Publishing.
    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), 71-76. Elsevier BV. doi:10.1016/S0009-2614(96)00189-3.
    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), 497-501. Elsevier BV. doi:10.1016/0009-2614(95)00689-2.
    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), 9205-9213. AIP Publishing. doi:10.1063/1.468870.
    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), 2652-2653. AIP Publishing. doi:10.1063/1.467644.
    PUB | DOI | WoS
     
  • [16]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
    Vef, A., Manthe, U., Gütlich, P. & Hauser, A. (1994). Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH). JOURNAL OF CHEMICAL PHYSICS, 101(11), 9326-9332. AIP Publishing. doi:10.1063/1.467962.
    PUB | DOI | WoS
     
  • [15]
    1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
    Hammerich, A.D., Manthe, U., Kosloff, R., Meyer, H.D. & Cederbaum, L.S. (1994). Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS, 101(7), 5623-5646. AIP Publishing. doi:10.1063/1.467349.
    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), 4759-4768. AIP Publishing. doi:10.1063/1.467398.
    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), 10078-10081. AIP Publishing. doi:10.1063/1.465514.
    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), 7-14. Elsevier BV. doi:10.1016/0009-2614(93)80043-O.
    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), 3411-3419. AIP Publishing. doi:10.1063/1.465151.
    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), 9062-9071. AIP Publishing. doi:10.1063/1.463332.
    PUB | DOI | WoS
     
  • [9]
    1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
    H.-D., M., Manthe, U., J., K. & L. S., C. (1992). Approximate methods for time evolution of wave packets. In B. J. & L. L. (Hrsg.), Time-dependent Quantum Molecular Dynamics (S. 223). New York: Plenum Press.
    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), 3199-3213. AIP Publishing. doi:10.1063/1.463007.
    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. (Hrsg.), Time-dependent Quantum Molecular Dynamics (S. 83). New York: Plenum Press.
    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), 36-42. Elsevier BV. doi:10.1016/0009-2614(91)85049-3.
    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), 1708-1720. AIP Publishing. doi:10.1063/1.461021.
    PUB | DOI | WoS
     
  • [4]
    1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302
    Spiering, H., Alflen, M., Gütlich, P., Hauser, A., Hennen, C., Manthe, U. & Tuzek, F. (1990). Advances in Mössbauer Emission-Spectroscopy. HYPERFINE INTERACTIONS, 53(1-4), 113-141. Kluwer.
    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), 73-78. Elsevier BV. doi:10.1016/0009-2614(90)87014-I.
    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), 1658-1669. AIP Publishing. doi:10.1063/1.459094.
    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), 345-356. AIP Publishing. doi:10.1063/1.459606.
    PUB | DOI | WoS
     
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