153 Publikationen
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990820A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfacesPUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, 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). , 2024 -
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050QuTree: A tree tensor network packagePUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, QuTree: A tree tensor network package. The Journal of Chemical Physics 160 (11). , 2024 -
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989894Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction RatesPUB | DOI | WoS | PubMed | Europe PMC
Hoppe, Hannes, Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols 128 (20). , 2024 -
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986156Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approachPUB | DOI | WoS | PubMed | Europe PMC
Hoppe, Hannes, Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach. The Journal of Chemical Physics 160 (3). , 2024 -
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2993269A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimensionPUB | DOI | WoS | PubMed | Europe PMC
Niermann, Tristan, A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimension. Journal of Chemical Physics 161 (13). , 2024 -
2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2981378A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculationsPUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations. Journal of Chemical Physics 158 (24). , 2023 -
2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2981192Staightforward Synthesis of Halopyridine Aldehydes via DiaminomethylationPUB | DOI | WoS | PubMed | Europe PMC
Koidan, Georgyi, Staightforward Synthesis of Halopyridine Aldehydes via Diaminomethylation. Chemistry - A European Journal (). , 2023 -
2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2979524Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical ApplicationPUB | DOI | WoS | PubMed | Europe PMC
Koidan, Georgyi, Latent Carbene in Diaminomethylation of Benzenes: Mechanism and Practical Application. Journal of Organic Chemistry (). , 2023 -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026First-Principles Theory for the Reaction of Chlorine with MethanePUB | DOI | WoS | PubMed | Europe PMC
Hoppe, Hannes, First-Principles Theory for the Reaction of Chlorine with Methane. Journal of Physical Chemistry Letters 13 (11). , 2022 -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962329
Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reactionPUB | PDF | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction. Science Advances 8 (13). , 2022 -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328A non-hierarchical correlation discrete variable representationPUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, A non-hierarchical correlation discrete variable representation. Journal of Chemical Physics 156 (13). , 2022 -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical samplingPUB | DOI | WoS
Weike, Thomas, The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics 555 (). , 2022 -
2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagationPUB | DOI | WoS | PubMed | Europe PMC
Weike, Thomas, Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation. The Journal of chemical physics 154 (19). , 2021 -
2021 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2956915Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2.PUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2.. Nature chemistry (). , 2021 -
2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2953002Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approachPUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, 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). , 2021 -
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4PUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, 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). , 2020 -
2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315Non-adiabatic transitions in the reaction of fluorine with methane.PUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, Non-adiabatic transitions in the reaction of fluorine with methane.. The Journal of chemical physics 152 (23). , 2020 -
2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.PUB | DOI | WoS | PubMed | Europe PMC
Weike, Thomas, 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). , 2020 -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).PUB | DOI | WoS | PubMed | Europe PMC
Lenzen, Tim, 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). , 2019 -
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580Vibronic coupling in the F·CH4 prereactive complex.PUB | DOI | WoS | PubMed | Europe PMC
Schäpers, Daniela, Vibronic coupling in the F·CH4 prereactive complex.. The Journal of chemical physics 151 (10). , 2019 -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936904A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4.PUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, 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). , 2019 -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.PUB | DOI | WoS | PubMed | Europe PMC
Lenzen, Tim, 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). , 2019 -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342Long-Distance Rate Acceleration by Bulk GoldPUB | DOI | WoS | PubMed | Europe PMC
Schlimm, Alexander, Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58 (20). , 2019 -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644Counter-propagating wave packets in the quantum transition state approach to reactive scattering.PUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, Counter-propagating wave packets in the quantum transition state approach to reactive scattering.. The Journal of chemical physics 150 (18). , 2019 -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitationsPUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS 148 (22). , 2018 -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methanePUB | DOI | WoS
Schapers, Daniela, Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane. CHEMICAL PHYSICS 509 (). , 2018 -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approachPUB | DOI | WoS
Manthe, Uwe, Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS 515 (). , 2018 -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266Fermi resonance controlled product branching in the H plus HOD reactionPUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 (25). , 2018 -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681Non-adiabatic effects in F + CHD3 reactive scatteringPUB | DOI | WoS | PubMed | Europe PMC
Palma, Juliana, Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS 146 (21). , 2017 -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunnelingPUB | DOI | WoS | PubMed | Europe PMC
Mondelo-Martell, Manel, Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS 147 (8). , 2017 -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335Wavepacket dynamics and the multi-configurational time-dependent Hartree approachPUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe, Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER 29 (25). , 2017 -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103Neural network based coupled diabatic potential energy surfaces for reactive scatteringPUB | DOI | WoS | PubMed | Europe PMC
Lenzen, Tim, Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics 147 (8). , 2017 -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scatteringPUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS 147 (14). , 2017 -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermionsPUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe, On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS 146 (6). , 2017 -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3PUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS 147 (24). , 2017 -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfacesPUB | DOI | WoS
Ellerbrock, Roman, H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS 482 (). , 2017 -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130Wave packet dynamics in the optimal superadiabatic approximationPUB | DOI | WoS | PubMed | Europe PMC
Betz, V., Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS 144 (22). , 2016 -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scatteringPUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe, S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS 144 (20). , 2016 -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reactionPUB | DOI | WoS | PubMed | Europe PMC
Qi, Ji, Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS 144 (17). , 2016 -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134Quasi -Bound States of the F center dot CH4 ComplexPUB | DOI | WoS | PubMed | Europe PMC
Schaepers, Daniela, Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A 120 (19). , 2016 -
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PESPUB | DOI | WoS | PubMed | Europe PMC
Welsch, Ralph, 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). , 2015 -
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy SurfacePUB | DOI | WoS | PubMed | Europe PMC
Palma, Juliana, 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). , 2015 -
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional MoleculePUB | DOI | WoS | PubMed | Europe PMC
Wodraszka, Robert, Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters 6 (21). , 2015 -
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive ScatteringPUB | DOI | WoS | PubMed | Europe PMC
Welsch, Ralph, Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters 6 (3). , 2015 -
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890The multi-configurational time-dependent Hartree approach revisitedPUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe, The multi-configurational time-dependent Hartree approach revisited. The Journal of Chemical Physics 142 (24). , 2015 -
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden modelPUB | DOI | WoS | PubMed | Europe PMC
Welsch, Ralph, 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). , 2014 -
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reactionPUB | DOI | WoS | PubMed | Europe PMC
Welsch, Ralph, 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). , 2014 -
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857Correlation functions for fully or partially state-resolved reactive scattering calculationsPUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe, Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics 140 (24). , 2014 -
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and MethanePUB | DOI | WoS | PubMed | Europe PMC
Westermann, Till, Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition 53 (4). , 2014 -
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3PUB | DOI | WoS | PubMed | Europe PMC
Welsch, Ralph, 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). , 2013 -
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational EigenstatesPUB | DOI | WoS | PubMed | Europe PMC
Wodraszka, Robert, Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A 117 (32). , 2013 -
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachmentPUB | DOI | WoS | PubMed | Europe PMC
Westermann, Till, 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). , 2013 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333State-to-state reaction probabilities within the quantum transition state frameworkPUB | DOI | WoS | PubMed | Europe PMC
Welsch, Ralph, State-to-state reaction probabilities within the quantum transition state framework. The Journal of Chemical Physics 136 (6). , 2012 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069Thermal flux based analysis of state-to-state reaction probabilitiesPUB | DOI | WoS
Welsch, Ralph, Thermal flux based analysis of state-to-state reaction probabilities. Molecular Physics 110 (9-10). , 2012 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2501900A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systemsPUB | DOI | WoS | PubMed | Europe PMC
Wodraszka, Robert, A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems. The Journal of Chemical Physics 136 (12). , 2012 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazinePUB | DOI | WoS | PubMed | Europe PMC
Westermann, Till, Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics 137 (22). , 2012 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457Vibrational Dynamics of the CH4 center dot F(-)ComplexPUB | DOI | WoS | PubMed | Europe PMC
Wodraszka, Robert, Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A 116 (46). , 2012 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentialsPUB | DOI | WoS | PubMed | Europe PMC
Welsch, Ralph, 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). , 2012 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-PUB | DOI | WoS | PubMed | Europe PMC
Palma, Juliana, A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics 137 (4). , 2012 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952First principle nonlinear quantum dynamics using a correlation-based von Neumann entropyPUB | DOI | WoS | PubMed | Europe PMC
Westermann, Till, First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics 136 (20). , 2012 -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489342Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehydePUB | DOI | WoS | PubMed | Europe PMC
Hammer, Thorsten, 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). , 2012 -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculationsPUB | DOI | WoS | PubMed | Europe PMC
Hammer, Thorsten, Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics 134 (22). , 2011 -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics StudyPUB | DOI | WoS | PubMed | Europe PMC
Evenhuis, Christian R., Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A 115 (23). , 2011 -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2446989Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH[sub 3]I@resorc[4]arenePUB | DOI | WoS | PubMed | Europe PMC
Westermann, Till, 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). , 2011 -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state conceptPUB | DOI | WoS
Manthe, Uwe, Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept. Molecular Physics 109 (11). , 2011 -
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionalityPUB | DOI | WoS | PubMed | Europe PMC
Schiffel, Gerd, 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). , 2010 -
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy SurfacePUB | DOI | WoS | PubMed | Europe PMC
Schiffel, Gerd, Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface. JOURNAL OF PHYSICAL CHEMISTRY A 114 (36). , 2010 -
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction ratesPUB | DOI | WoS | PubMed | Europe PMC
Schiffel, Gerd, 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). , 2010 -
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3PUB | DOI | WoS | PubMed | Europe PMC
Schiffel, Gerd, 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). , 2010 -
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operatorPUB | DOI | WoS
Schiffel, Gerd, 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). , 2010 -
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675Iterative Diagonalization of OperatorsPUB | DOI
Huarte-Larrañaga, Fermín, Iterative Diagonalization of Operators. Multidimensional Quantum Dynamics: MCTDH Theory and Applications (). Weinheim, Germany, 2009 -
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical ReactionsPUB | DOI
Huarte-Larrañaga, Fermín, MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions. Multidimensional Quantum Dynamics: MCTDH Theory and Applications (). Weinheim, Germany, 2009 -
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686Correlation Discrete Variable Representation (CDVR)PUB | DOI
Huarte-Larrañaga, Fermín, Correlation Discrete Variable Representation (CDVR). Multidimensional Quantum Dynamics: MCTDH Theory and Applications (). Weinheim, Germany, 2009 -
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehydePUB | DOI | WoS | PubMed | Europe PMC
Hammer, Thorsten, Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS 131 (22). , 2009 -
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction RatePUB | DOI | WoS | PubMed | Europe PMC
Andersson, Stefan, Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate. Journal of Physical Chemistry A 113 (16). , 2009 -
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approachPUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe, Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 130 (5). , 2009 -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007Calculating vibrational spectra using modified Shepard interpolated potential energy surfacesPUB | DOI | WoS | PubMed | Europe PMC
Evenhuis, Christian R., Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 129 (2). , 2008 -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculationsPUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe, The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS 128 (6). , 2008 -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinatesPUB | DOI | WoS
Viel, Alexandra, Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics 347 (1-3). , 2008 -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfacesPUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe, A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 128 (16). , 2008 -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operatorsPUB | DOI | WoS | PubMed | Europe PMC
Evenhuis, Chris, Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics 127 (14). , 2007 -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3PUB | DOI | WoS | PubMed | Europe PMC
Nyman, Gunnar, Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A 111 (41). , 2007 -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031Thermal rate constants for polyatomic reactions: First principles quantum theoryPUB | DOI | WoS
Huarte-Larranaga, Fermin, 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). , 2007 -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027Accurate quantum calculations of the reaction rates for H/D+CH4PUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt, Rob, Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS 126 (8). , 2007 -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determinationPUB | DOI | WoS | PubMed | Europe PMC
Viel, Alexandra, The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS 126 (2). , 2007 -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cationPUB | DOI | WoS | PubMed | Europe PMC
Viel, Alexandra, 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). , 2006 -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motionPUB | DOI | WoS
Manthe, Uwe, On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics 329 (1-3). , 2006 -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040Predicting catalysis: Understanding ammonia synthesis from first-principles calculationsPUB | DOI | WoS | PubMed | Europe PMC
Hellman, A., Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B 110 (36). , 2006 -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory StudyPUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt, R., The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study. Journal of Chemical Physics 124 (2). , 2006 -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reactionPUB | DOI | WoS | PubMed | Europe PMC
Wu, T., Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics 124 (16). , 2006 -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculationsPUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt, R., The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics 122 (23). , 2005 -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090Reaction dynamics in the gas phase - PrefacePUB | DOI | WoS
Bowman, J, Reaction dynamics in the gas phase - Preface. CHEMICAL PHYSICS 308 (3). , 2005 -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approachPUB | DOI | WoS | PubMed | Europe PMC
Huarte-Larranaga, F, Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS 123 (20). , 2005 -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculationsPUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt, R., Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS 123 (6). , 2005 -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculationsPUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt, R., Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations. Journal of Chemical Physics 123 (12). , 2005 -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigationPUB | DOI | WoS | PubMed | Europe PMC
Viel, A, 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). , 2004 -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094First-principles theory for the H+CH4 -> H2+CH3 reactionPUB | DOI | WoS | PubMed | Europe PMC
Wu, T, First-principles theory for the H+CH4 -> H2+CH3 reaction. Science 306 (5705). , 2004 -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculationsPUB | DOI | WoS | PubMed | Europe PMC
Coutinho-Neto, M. D., The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics 121 (19). , 2004 -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reactionPUB | DOI | WoS
Manthe, Uwe, The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6 (21). , 2004 -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approachPUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt, R., Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 121 (12). , 2004 -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)PUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt, R., Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics 121 (8). , 2004 -
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117The sudden-polarization effect and its role in the ultrafast photochemistry of ethenePUB | DOI | WoS | PubMed | Europe PMC
Viel, A, The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42 (29). , 2003 -
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersectionsPUB | DOI | WoS
Krawczyk, RP, 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). , 2003 -
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reactionPUB | DOI | WoS
Wu, T, 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). , 2003 -
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting resultsPUB | DOI | WoS
Huarte-Larranaga, F, 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). , 2003 -
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3PUB | DOI | WoS
Huarte-Larranaga, F, Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS 117 (10). , 2002 -
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature intervalPUB | DOI | WoS
Huarte-Larranaga, F, 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). , 2002 -
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813Reaction Rates: Accurate quantum dynamical calculations for polyatomic systemsPUB
Manthe, Uwe, Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem. 1 (). , 2002 -
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858Quantum Molecular Dynamics with Wave PacketsPUB
Manthe, Uwe, Quantum Molecular Dynamics with Wave Packets. NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s 10 (). Jülich, 2002 -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139Partition functions for reaction rate calculations: statistical sampling and MCTDH propagationPUB | DOI | WoS
Manthe, Uwe, Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS 349 (3-4). , 2001 -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculationsPUB | DOI | WoS
Huarte-Larranaga, F, Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations. JOURNAL OF PHYSICAL CHEMISTRY A 105 (12). , 2001 -
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773Reaction RatesPUB
Manthe, Uwe, Reaction Rates. Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics (). Berlin/Heidelberg, 2001 -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamicsPUB | DOI | WoS
Santer, M, Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS 114 (5). , 2001 -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 clusterPUB | DOI | WoS
Meier, C, Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS 115 (12). , 2001 -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reactionPUB | DOI | WoS
Bowman, JM, 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). , 2001 -
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741Direct Calculation of Reaction RatesPUB
Manthe, Uwe, Direct Calculation of Reaction Rates. Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics (). Berlin/Heidelberg, 2000 -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling resultsPUB | DOI | WoS
Manthe, Uwe, Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS 113 (14). , 2000 -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145Reaction dynamicsPUB
Manthe, Uwe, Reaction dynamics. NACHRICHTEN AUS DER CHEMIE 48 (3). , 2000 -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction ratePUB | DOI | WoS
Huarte-Larranaga, F, Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS 113 (13). , 2000 -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+ClPUB | DOI | WoS
Matzkies, F, Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl. JOURNAL OF CHEMICAL PHYSICS 112 (1). , 2000 -
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreactionPUB | DOI | WoS
Manthe, Uwe, Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS 313 (3-4). , 1999 -
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approachPUB | DOI | WoS
Matzkies, F, Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach. JOURNAL OF CHEMICAL PHYSICS 110 (1). , 1999 -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulsesPUB | DOI | WoS
Meier, C, An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses. JOURNAL OF CHEMICAL PHYSICS 109 (1). , 1998 -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCNPUB | DOI | WoS
Manthe, Uwe, Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN. CHEMICAL PHYSICS LETTERS 282 (5-6). , 1998 -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazinePUB | DOI | WoS
Gerdts, T, A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine. CHEMICAL PHYSICS LETTERS 295 (3). , 1998 -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226Variational wave packet method for dissipative photodesorption problemsPUB | DOI | WoS
Pesce, L, Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS 288 (2-4). , 1998 -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOHPUB | DOI | WoS
Matzkies, F, Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH. JOURNAL OF CHEMICAL PHYSICS 108 (12). , 1998 -
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237The resonance Raman spectrum of CH3I: An application of the MCTDH approachPUB | DOI | WoS
Gerdts, T, The resonance Raman spectrum of CH3I: An application of the MCTDH approach. JOURNAL OF CHEMICAL PHYSICS 107 (17). , 1997 -
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240A wave packet approach to the Liouville-von Neumann equation for dissipative systemsPUB | DOI | WoS
Gerdts, T, A wave packet approach to the Liouville-von Neumann equation for dissipative systems. JOURNAL OF CHEMICAL PHYSICS 106 (8). , 1997 -
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constantsPUB | DOI | WoS
Matzkies, F, A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants. JOURNAL OF CHEMICAL PHYSICS 106 (7). , 1997 -
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251Improved L(2)-stabilization theory to compute resonances under multichannel conditionsPUB | DOI | WoS
Salzgeber, RF, Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS 249 (3-4). , 1996 -
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246A time-dependent discrete variable representation for (multiconfiguration) Hartree methodsPUB | DOI | WoS
Manthe, Uwe, A time-dependent discrete variable representation for (multiconfiguration) Hartree methods. JOURNAL OF CHEMICAL PHYSICS 105 (16). , 1996 -
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular SystemsPUB
Manthe, Uwe, Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems (). Singapore, 1996 -
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction ratesPUB | DOI | WoS
Manthe, Uwe, Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates. CHEMICAL PHYSICS LETTERS 252 (1-2). , 1996 -
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256Calculation of initial state-selected reaction probabilities by a minimal number of wavepacketsPUB | DOI | WoS
Manthe, Uwe, Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets. CHEMICAL PHYSICS LETTERS 241 (5-6). , 1995 -
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258A new time-dependent approach to the direct calculation of reaction ratesPUB | DOI | WoS
Manthe, Uwe, A new time-dependent approach to the direct calculation of reaction rates. JOURNAL OF CHEMICAL PHYSICS 102 (23). , 1995 -
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle statesPUB | DOI | WoS
Manthe, Uwe, Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states. JOURNAL OF CHEMICAL PHYSICS 101 (3). , 1994 -
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH)PUB | DOI | WoS
Vef, 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 (11). , 1994 -
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265Time-dependent photodissociation of methyl iodide with five active modesPUB | DOI | WoS
Hammerich, AD, Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS 101 (7). , 1994 -
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality modelsPUB | DOI | WoS
Manthe, Uwe, 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). , 1994 -
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reactionPUB | DOI | WoS
Manthe, Uwe, Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction. JOURNAL OF CHEMICAL PHYSICS 99 (12). , 1993 -
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl IodidePUB | DOI | WoS
Manthe, Uwe, Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide. CHEMICAL PHYSICS LETTERS 211 (1). , 1993 -
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281The Cumulative Reaction Probability as Eigenvalue ProblemPUB | DOI | WoS
Manthe, Uwe, The Cumulative Reaction Probability as Eigenvalue Problem. JOURNAL OF CHEMICAL PHYSICS 99 (5). , 1993 -
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2PUB | DOI | WoS
Manthe, Uwe, Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2. JOURNAL OF CHEMICAL PHYSICS 97 (12). , 1992 -
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838Approximate methods for time evolution of wave packetsPUB
H.-D., Meyer, Approximate methods for time evolution of wave packets. Time-dependent Quantum Molecular Dynamics (). New York, 1992 -
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOClPUB | DOI | WoS
Manthe, Uwe, Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl. JOURNAL OF CHEMICAL PHYSICS 97 (5). , 1992 -
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846Femtosecond wave-packet dynamics on strongly coupled potential energy surfacesPUB
H., Köppel, Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces. Time-dependent Quantum Molecular Dynamics (). New York, 1992 -
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfacesPUB | DOI | WoS
Manthe, Uwe, Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces. CHEMICAL PHYSICS LETTERS 178 (1). , 1991 -
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical studyPUB | DOI | WoS
Manthe, Uwe, Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study. JOURNAL OF CHEMICAL PHYSICS 95 (3). , 1991 -
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302Advances in Mössbauer Emission-SpectroscopyPUB
Spiering, H, Advances in Mössbauer Emission-Spectroscopy. HYPERFINE INTERACTIONS 53 (1-4). , 1990 -
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316The multi-configurational time-dependent Hartree approachPUB | DOI | WoS
Meyer, HD, The multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS LETTERS 165 (1). , 1990 -
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behaviorPUB | DOI | WoS
Manthe, Uwe, Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior. JOURNAL OF CHEMICAL PHYSICS 93 (3). , 1990 -
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basisPUB | DOI | WoS
Manthe, Uwe, New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis. JOURNAL OF CHEMICAL PHYSICS 93 (1). , 1990