150 Publikationen
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050Ellerbrock, Roman, Johnson, K. Grace, Seritan, Stefan, Hoppe, Hannes, Zhang, J. H., Lenzen, Tim, Weike, Thomas, Manthe, Uwe, and Martínez, Todd J. 2024. “QuTree: A tree tensor network package”. The Journal of Chemical Physics 160 (11).
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156Hoppe, Hannes, and Manthe, Uwe. 2024. “Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach”. The Journal of Chemical Physics 160 (3).
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2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2981192Koidan, Georgyi, Zahorulko, Serhii, Hurieva, Anastasiia, Shvydenko, Tetiana, Rusanov, Eduard B, Rozhenko, Alexander B, Manthe, Uwe, and Kostyuk, Aleksandr. 2023. “Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation”. Chemistry - A European Journal: e202301675.
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2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2979524Koidan, Georgyi, Hurieva, Anastasiia N, Rozhenko, Alexander B, Manthe, Uwe, Spengler, Tobias, Zahorulko, Serhii, Shvydenko, Tetiana, and Kostyuk, Aleksandr. 2023. “Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application”. Journal of Organic Chemistry.
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2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378Ellerbrock, Roman, Hoppe, Hannes, and Manthe, Uwe. 2023. “A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations”. Journal of Chemical Physics 158 (24): 244103.
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328Ellerbrock, Roman, and Manthe, Uwe. 2022. “A non-hierarchical correlation discrete variable representation”. Journal of Chemical Physics 156 (13): 134107.
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026Hoppe, Hannes, and Manthe, Uwe. 2022. “First-Principles Theory for the Reaction of Chlorine with Methane”. Journal of Physical Chemistry Letters 13 (11): 2563-2566.
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2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166Weike, Thomas, and Manthe, Uwe. 2021. “Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation”. The Journal of chemical physics 154 (19): 194108.
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2021 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2956915Zhao, Bin, Han, Shanyu, Malbon, Christopher L, Manthe, Uwe, Yarkony, David R, and Guo, Hua. 2021. “Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2.”. Nature chemistry.
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2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2953002Zhao, Bin, and Manthe, Uwe. 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.
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2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747Zhao, Bin, and Manthe, Uwe. 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.
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2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315Zhao, Bin, and Manthe, Uwe. 2020. “Non-adiabatic transitions in the reaction of fluorine with methane.”. The Journal of chemical physics 152 (23).
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2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375Weike, Thomas, and Manthe, Uwe. 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.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058Lenzen, Tim, and Manthe, Uwe. 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.
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2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580Schäpers, Daniela, and Manthe, Uwe. 2019. “Vibronic coupling in the F·CH4 prereactive complex.”. The Journal of chemical physics 151 (10): 104106.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904Ellerbrock, Roman, Manthe, Uwe, and Palma, Juliana. 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.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491Lenzen, Tim, Eisfeld, Wolfgang, and Manthe, Uwe. 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.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342Schlimm, Alexander, Loew, Roland, Rusch, Talina, Roehricht, Fynn, Strunskus, Thomas, Tellkamp, Tobias, Soennichsen, Frank, et al. 2019. “Long-Distance Rate Acceleration by Bulk Gold”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58 (20): 6574-6578.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644Zhao, Bin, and Manthe, Uwe. 2019. “Counter-propagating wave packets in the quantum transition state approach to reactive scattering.”. The Journal of chemical physics 150 (18): 184103.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234Ellerbrock, Roman, and Manthe, Uwe. 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.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232Schapers, Daniela, Zhao, Bin, and Manthe, Uwe. 2018. “Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane”. CHEMICAL PHYSICS 509: 37-44.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266Zhao, Bin, Manthe, Uwe, and Guo, Hua. 2018. “Fermi resonance controlled product branching in the H plus HOD reaction”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 (25): 17029-17037.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681Palma, Juliana, and Manthe, Uwe. 2017. “Non-adiabatic effects in F + CHD3 reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 146 (21): 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104Mondelo-Martell, Manel, Huarte-Larranaga, Fermin, and Manthe, Uwe. 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.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335Manthe, Uwe. 2017. “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”. JOURNAL OF PHYSICS-CONDENSED MATTER 29 (25): 253001.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103Lenzen, Tim, and Manthe, Uwe. 2017. “Neural network based coupled diabatic potential energy surfaces for reactive scattering”. Journal of Chemical Physics 147 (8): 84105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003Zhao, Bin, and Manthe, Uwe. 2017. “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 147 (14): 144104.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348Manthe, Uwe, and Weike, Thomas. 2017. “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”. JOURNAL OF CHEMICAL PHYSICS 146 (6): 64117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175Ellerbrock, Roman, and Manthe, Uwe. 2017. “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”. JOURNAL OF CHEMICAL PHYSICS 147 (24): 241104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130Betz, V., Goddard, B. D., and Manthe, Uwe. 2016. “Wave packet dynamics in the optimal superadiabatic approximation”. JOURNAL OF CHEMICAL PHYSICS 144 (22): 224109.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, and Guo, Hua. 2016. “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”. JOURNAL OF CHEMICAL PHYSICS 144 (17): 171101.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699Manthe, Uwe, and Ellerbrock, Roman. 2016. “S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 144 (20): 204119.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134Schaepers, Daniela, and Manthe, Uwe. 2016. “Quasi -Bound States of the F center dot CH4 Complex”. JOURNAL OF PHYSICAL CHEMISTRY A 120 (19): 3186-3195.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359Welsch, Ralph, and Manthe, Uwe. 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.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249Palma, Juliana, and Manthe, Uwe. 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.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028Wodraszka, Robert, and Manthe, Uwe. 2015. “Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule”. Journal of Physical Chemistry Letters 6 (21): 4229-4232.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790Welsch, Ralph, and Manthe, Uwe. 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.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890Manthe, Uwe. 2015. “The multi-configurational time-dependent Hartree approach revisited”. The Journal of Chemical Physics 142 (24): 244109.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400Welsch, Ralph, and Manthe, Uwe. 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.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542Welsch, Ralph, and Manthe, Uwe. 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.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857Manthe, Uwe, and Welsch, Ralph. 2014. “Correlation functions for fully or partially state-resolved reactive scattering calculations”. The Journal of Chemical Physics 140 (24): 244113.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756Westermann, Till, Kim, Jongjin B., Weichman, Marissa L., Hock, Christian, Yacovitch, Tara I., Palma, Juliana, Neumark, Daniel M., and Manthe, Uwe. 2014. “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”. Angewandte Chemie International Edition 53 (4): 1122-1126.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293Welsch, Ralph, and Manthe, Uwe. 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.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062Wodraszka, Robert, and Manthe, Uwe. 2013. “Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates”. The Journal Of Physical Chemistry A 117 (32): 7246-7255.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286Westermann, Till, Eisfeld, Wolfgang, and Manthe, Uwe. 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.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333Welsch, Ralph, Huarte-Larranaga, Fermin, and Manthe, Uwe. 2012. “State-to-state reaction probabilities within the quantum transition state framework”. The Journal of Chemical Physics 136 (6): 64117.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900Wodraszka, Robert, and Manthe, Uwe. 2012. “A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems”. The Journal of Chemical Physics 136 (12): 124119.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307Westermann, Till, and Manthe, Uwe. 2012. “Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine”. The Journal Of Chemical Physics 137 (22): 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457Wodraszka, Robert, Palma, Juliana, and Manthe, Uwe. 2012. “Vibrational Dynamics of the CH4 center dot F(-)Complex”. The Journal Of Physical Chemistry A 116 (46): 11249-11259.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291Welsch, Ralph, and Manthe, Uwe. 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.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527Palma, Juliana, and Manthe, Uwe. 2012. “A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-”. The Journal of Chemical Physics 137 (4): 44306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952Westermann, Till, and Manthe, Uwe. 2012. “First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy”. The Journal of Chemical Physics 136 (20): 204116.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342Hammer, Thorsten, and Manthe, Uwe. 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.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406Hammer, Thorsten, and Manthe, Uwe. 2011. “Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations”. The Journal of Chemical Physics 134 (22): 224305.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487Evenhuis, Christian R., and Manthe, Uwe. 2011. “Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study”. The Journal of Physical Chemistry A 115 (23): 5992-6001.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989Westermann, Till, Brodbeck, Ralf, Rozhenko, Alexander B., Schoeller, Wolfgang, and Manthe, Uwe. 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.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197Schiffel, Gerd, and Manthe, Uwe. 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.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981Schiffel, Gerd, Manthe, Uwe, and Nyman, Gunnar. 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.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991Schiffel, Gerd, and Manthe, Uwe. 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.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988Schiffel, Gerd, and Manthe, Uwe. 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.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985Schiffel, Gerd, and Manthe, Uwe. 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.
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2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675Huarte-Larrañaga, Fermín, and Manthe, Uwe. 2009. “Iterative Diagonalization of Operators”. In Multidimensional Quantum Dynamics: MCTDH Theory and Applications, ed. Hans-Dieter Hans-DieterMeyer, Fabien Gatti, and Graham A. Worth, 69-71. Weinheim, Germany: Wiley-VCH.
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2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699Huarte-Larrañaga, Fermín, and Manthe, Uwe. 2009. “MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions”. In Multidimensional Quantum Dynamics: MCTDH Theory and Applications, ed. Hans-Dieter Meyer, Fabien Gatti, and Graham A. Worth, 231-247. Weinheim, Germany: Wiley-VCH.
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2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686Huarte-Larrañaga, Fermín, and Manthe, Uwe. 2009. “Correlation Discrete Variable Representation (CDVR)”. In Multidimensional Quantum Dynamics: MCTDH Theory and Applications, ed. Hans-Dieter Meyer, Fabien Gatti, and Graham A. Worth, 73-80. Weinheim, Germany: Wiley-VCH.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994Hammer, Thorsten, Coutinho-Neto, Mauricio D., Viel, Alexandra, and Manthe, Uwe. 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.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999Andersson, Stefan, Nyman, Gunnar, Arnaldsson, Andri, Manthe, Uwe, and Jonsson, Hannes. 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.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005Manthe, Uwe. 2009. “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 130 (5): 054109.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007Evenhuis, Christian R., and Manthe, Uwe. 2008. “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 129 (2): 24104.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017Manthe, Uwe. 2008. “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”. JOURNAL OF CHEMICAL PHYSICS 128 (6): 64108.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010Viel, Alexandra, Eisfeld, Wolfgang, Evenhuis, Christian R., and Manthe, Uwe. 2008. “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”. Chemical Physics 347 (1-3): 331-339.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015Manthe, Uwe. 2008. “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 128 (16): 164116.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023Evenhuis, Chris, Nyman, Gunnar, and Manthe, Uwe. 2007. “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”. Journal of Chemical Physics 127 (14): 144302.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019Nyman, Gunnar, van Harrevelt, Rob, and Manthe, Uwe. 2007. “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”. JOURNAL OF PHYSICAL CHEMISTRY A 111 (41): 10331-10337.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031Huarte-Larranaga, Fermin, and Manthe, Uwe. 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.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027van Harrevelt, Rob, Nyman, Gunnar, and Manthe, Uwe. 2007. “Accurate quantum calculations of the reaction rates for H/D+CH4”. JOURNAL OF CHEMICAL PHYSICS 126 (8): 84303.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034Viel, Alexandra, Coutinho-Neto, Mauricio D., and Manthe, Uwe. 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.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061Viel, Alexandra, Eisfeld, Wolfgang, Neumann, Stefanie, Domcke, Wolfgang, and Manthe, Uwe. 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.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071van Harrevelt, R., Honkala, K., Norskov, J. K., and Manthe, Uwe. 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.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040Hellman, A., Baerends, E. J., Biczysko, M., Bligaard, T., Christensen, C. H., Clary, D. C., Dahl, S., et al. 2006. “Predicting catalysis: Understanding ammonia synthesis from first-principles calculations”. Journal of Physical Chemistry B 110 (36): 17719-17735.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067Wu, T., Werner, H. J., and Manthe, Uwe. 2006. “Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction”. Journal of Chemical Physics 124 (16): 164307.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085van Harrevelt, R., Honkala, K., Norskov, J. K., and Manthe, Uwe. 2005. “The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations”. Journal of Chemical Physics 122 (23): 234702.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322Huarte-Larranaga, F, and Manthe, Uwe. 2005. “Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach”. JOURNAL OF CHEMICAL PHYSICS 123 (20): 204114.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082van Harrevelt, R., and Manthe, Uwe. 2005. “Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations”. JOURNAL OF CHEMICAL PHYSICS 123 (6): 64106.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079van Harrevelt, R., and Manthe, Uwe. 2005. “Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations”. Journal of Chemical Physics 123 (12): 124706.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112Viel, A, Krawczyk, RP, Manthe, Uwe, and 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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094Wu, T, Werner, HJ, and Manthe, Uwe. 2004. “First-principles theory for the H+CH4 -> H2+CH3 reaction”. Science 306 (5705): 2227-2229.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102Coutinho-Neto, M. D., Viel, A., and Manthe, Uwe. 2004. “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”. Journal of Chemical Physics 121 (19): 9207-9210.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106van Harrevelt, R., and Manthe, Uwe. 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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109van Harrevelt, R., and Manthe, Uwe. 2004. “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”. Journal of Chemical Physics 121 (8): 3829-3835.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117Viel, A, Krawczyk, RP, Manthe, Uwe, and Domcke, W. 2003. “The sudden-polarization effect and its role in the ultrafast photochemistry of ethene”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42 (29): 3434-3436.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122Krawczyk, RP, Viel, A, Manthe, Uwe, and 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.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127Wu, T, and Manthe, Uwe. 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.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130Huarte-Larranaga, F, and Manthe, Uwe. 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.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136Huarte-Larranaga, F, and Manthe, Uwe. 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.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813Manthe, Uwe. 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: 1897858Manthe, Uwe. 2002. “Quantum Molecular Dynamics with Wave Packets”. In NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, ed. Grotendorst J., Marx D., and Muramatsu A., 10:361. Jülich: NIC.
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773Manthe, Uwe. 2001. “Reaction Rates”. In Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics, ed. Jakubetz W., 167. Berlin/Heidelberg: Springer-Verlag.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147Bowman, JM, Wang, DY, Huang, XC, Huarte-Larranaga, F, and Manthe, Uwe. 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.
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741Manthe, Uwe. 2000. “Direct Calculation of Reaction Rates”. In Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics, ed. A. Riganelli and A. Lagana, 130. Berlin/Heidelberg: Springer-Verlag.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145Manthe, Uwe. 2000. “Reaction dynamics”. NACHRICHTEN AUS DER CHEMIE 48 (3): 305-308.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166Matzkies, F, and Manthe, Uwe. 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.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173Matzkies, F, and Manthe, Uwe. 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.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793Manthe, Uwe. 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 Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, ed. Chergui M., 90. Singapore: World Scientific Publishing.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248Manthe, Uwe, and 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.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271Manthe, Uwe, Seideman, T., and 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.
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1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838H.-D., Meyer, Manthe, Uwe, J., Kucar, and L. S., Cederbaum. 1992. “Approximate methods for time evolution of wave packets”. In Time-dependent Quantum Molecular Dynamics, ed. Broeckhove J. and Lathouwers L., 223. New York: Plenum Press.
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1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846H., Köppel, and Manthe, Uwe. 1992. “Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces”. In Time-dependent Quantum Molecular Dynamics, ed. Broeckhove J. and Lathouwers L., 83. New York: Plenum Press.
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1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295Manthe, Uwe, Köppel, H, and Cederbaum, LS. 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.
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1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302Spiering, H, Alflen, M, Gütlich, P, Hauser, A, Hennen, C, Manthe, Uwe, and Tuzek, F. 1990. “Advances in Mössbauer Emission-Spectroscopy”. HYPERFINE INTERACTIONS 53 (1-4): 113-141.
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