PUB - Publikationen an der Universität Bielefeld

Alle markieren

• [153]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2993269

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [152]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [151]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989894

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [150]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990820

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [149]
  

  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.: QuTree: A tree tensor network package. The Journal of Chemical Physics. 160, : 112501 (2024).

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [148]
  

  2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.: Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation. Chemistry - A European Journal. : e202301675 (2023).

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.: Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application. Journal of Organic Chemistry. (2023).

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [145]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026

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

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

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962329

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

  PUB | PDF | DOI | WoS | PubMed | Europe PMC
   
• [143]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [142]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620

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

  PUB | DOI | WoS
   
• [141]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.: Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry. (2021).

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [139]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2953002

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [138]
  

  2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [137]
  

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

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [136]
  

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

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [135]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [134]
  

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

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [133]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [132]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.: Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 58, 6574-6578 (2019).

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [130]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [129]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [128]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232

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

  PUB | DOI | WoS
   
• [127]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318

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

  PUB | DOI | WoS
   
• [126]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [125]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [124]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [123]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [122]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [121]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [120]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [119]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [118]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377

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

  PUB | DOI | WoS
   
• [117]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [116]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [115]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [114]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [113]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [112]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [111]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [110]
  

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790

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

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

  2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890

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

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

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [107]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542

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

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

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.: Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition. 53, 1122-1126 (2014).

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

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [103]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [102]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [101]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333

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

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

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069

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

  PUB | DOI | WoS
   
• [99]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [98]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [97]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [96]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [95]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [94]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [93]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [92]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [91]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [90]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [89]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542

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

  PUB | DOI | WoS
   
• [88]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [87]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [86]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [85]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988

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

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [84]
  

  2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985

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

  PUB | DOI | WoS
   
• [83]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675

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

  PUB | DOI
   
• [82]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699

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

  PUB | DOI
   
• [81]
  

  2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686

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

  PUB | DOI
   
• [80]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994

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

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

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999

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

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

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005

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

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007

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

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017

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

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

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010

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

  PUB | DOI | WoS
   
• [74]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015

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

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023

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

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019

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

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031

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

  PUB | DOI | WoS
   
• [70]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027

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

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

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034

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

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061

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

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038

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

  PUB | DOI | WoS
   
• [66]
  

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

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071

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

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

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067

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

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085

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

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090

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

  PUB | DOI | WoS
   
• [61]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322

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

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082

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

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

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098

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

  PUB | DOI | WoS
   
• [54]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106

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

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

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109

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

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

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117

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

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

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122

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

  PUB | DOI | WoS
   
• [50]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127

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

  PUB | DOI | WoS
   
• [49]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130

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

  PUB | DOI | WoS
   
• [48]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133

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

  PUB | DOI | WoS
   
• [47]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136

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

  PUB | DOI | WoS
   
• [46]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813

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

  PUB
   
• [45]
  

  2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858

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

  PUB
   
• [44]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139

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

  PUB | DOI | WoS
   
• [43]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153

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

  PUB | DOI | WoS
   
• [42]
  

  2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773

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

  PUB
   
• [41]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156

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

  PUB | DOI | WoS
   
• [40]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142

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

  PUB | DOI | WoS
   
• [39]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147

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

  PUB | DOI | WoS
   
• [38]
  

  2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741

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

  PUB
   
• [37]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160

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

  PUB | DOI | WoS
   
• [36]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145

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

  PUB
   
• [35]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163

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

  PUB | DOI | WoS
   
• [34]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166

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

  PUB | DOI | WoS
   
• [33]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169

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

  PUB | DOI | WoS
   
• [32]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173

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

  PUB | DOI | WoS
   
• [31]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222

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

  PUB | DOI | WoS
   
• [30]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234

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

  PUB | DOI | WoS
   
• [29]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219

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

  PUB | DOI | WoS
   
• [28]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226

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

  PUB | DOI | WoS
   
• [27]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231

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

  PUB | DOI | WoS
   
• [26]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237

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

  PUB | DOI | WoS
   
• [25]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240

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

  PUB | DOI | WoS
   
• [24]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243

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

  PUB | DOI | WoS
   
• [23]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251

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

  PUB | DOI | WoS
   
• [22]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246

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

  PUB | DOI | WoS
   
• [21]
  

  1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793

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

  PUB
   
• [20]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248

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

  PUB | DOI | WoS
   
• [19]
  

  1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256

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

  PUB | DOI | WoS
   
• [18]
  

  1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258

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

  PUB | DOI | WoS
   
• [17]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275

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

  PUB | DOI | WoS
   
• [16]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260

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

  PUB | DOI | WoS
   
• [15]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265

  Hammerich, A.D., Manthe, U., Kosloff, R., Meyer, H.D., Cederbaum, L.S.: Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS. 101, 5623-5646 (1994).

  PUB | DOI | WoS
   
• [14]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271

  Manthe, U., Seideman, T., Miller, W.H.: 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, 4759-4768 (1994).

  PUB | DOI | WoS
   
• [13]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277

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

  PUB | DOI | WoS
   
• [12]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284

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

  PUB | DOI | WoS
   
• [11]
  

  1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281

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

  PUB | DOI | WoS
   
• [10]
  

  1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287

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

  PUB | DOI | WoS
   
• [9]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838

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

  PUB
   
• [8]
  

  1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291

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

  PUB | DOI | WoS
   
• [7]
  

  1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846

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

  PUB
   
• [6]
  

  1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299

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

  PUB | DOI | WoS
   
• [5]
  

  1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295

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

  PUB | DOI | WoS
   
• [4]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302

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

  PUB
   
• [3]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316

  Meyer, H.D., Manthe, U., Cederbaum, L.S.: The multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS LETTERS. 165, 73-78 (1990).

  PUB | DOI | WoS
   
• [2]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310

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

  PUB | DOI | WoS
   
• [1]
  

  1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313

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

  PUB | DOI | WoS