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 R, Hoppe H, Manthe U (2024)
The Journal of Chemical Physics 160(22): 224108. -
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989894Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction RatesPUB | DOI | WoS | PubMed | Europe PMC
Hoppe H, Manthe U (2024)
Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols 128(20): 4014–4019. -
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2988050QuTree: A tree tensor network packagePUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock R, Johnson KG, Seritan S, Hoppe H, Zhang JH, Lenzen T, Weike T, Manthe U, Martínez TJ (2024)
The Journal of Chemical Physics 160(11): 112501. -
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 H, Manthe U (2024)
The Journal of Chemical Physics 160(3): 034104 . -
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 T, Hoppe H, Manthe U (2024)
Journal of Chemical Physics 161(13): 134109. -
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 R, Hoppe H, Manthe U (2023)
Journal of Chemical Physics 158(24): 244103. -
2023 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2981192Staightforward Synthesis of Halopyridine Aldehydes via DiaminomethylationPUB | DOI | WoS | PubMed | Europe PMC
Koidan G, Zahorulko S, Hurieva A, Shvydenko T, Rusanov EB, Rozhenko AB, Manthe U, Kostyuk A (2023)
Chemistry - A European Journal: e202301675. -
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 G, Hurieva AN, Rozhenko AB, Manthe U, Spengler T, Zahorulko S, Shvydenko T, Kostyuk A (2023)
Journal of Organic Chemistry. -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962026First-Principles Theory for the Reaction of Chlorine with MethanePUB | DOI | WoS | PubMed | Europe PMC
Hoppe H, Manthe U (2022)
Journal of Physical Chemistry Letters 13(11): 2563-2566. -
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 R, Zhao B, Manthe U (2022)
Science Advances 8(13): eabm9820. -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2962328A non-hierarchical correlation discrete variable representationPUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock R, Manthe U (2022)
Journal of Chemical Physics 156(13): 134107. -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961620The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical samplingPUB | DOI | WoS
Weike T, Manthe U (2022)
Chemical Physics 555: 111413. -
2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2956166Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagationPUB | DOI | WoS | PubMed | Europe PMC
Weike T, Manthe U (2021)
The Journal of chemical physics 154(19): 194108. -
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 B, Han S, Malbon CL, Manthe U, Yarkony DR, Guo H (2021)
Nature chemistry. -
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 B, Manthe U (2021)
The Journal of chemical physics 154(10): 104115. -
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 B, Manthe U (2020)
The journal of physical chemistry A 124(45): 9400–9412. -
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 B, Manthe U (2020)
The Journal of chemical physics 152(23). -
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 T, Manthe U (2020)
The Journal of chemical physics 152(3): 34101. -
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 T, Manthe U (2019)
The Journal of chemical physics 150(6): 64102. -
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580Vibronic coupling in the F·CH4 prereactive complex.PUB | DOI | WoS | PubMed | Europe PMC
Schäpers D, Manthe U (2019)
The Journal of chemical physics 151(10): 104106. -
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 R, Manthe U, Palma J (2019)
Journal of physical chemistry A 123(33): 7237-7245. -
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 T, Eisfeld W, Manthe U (2019)
The Journal of chemical physics 150(24): 244115. -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342Long-Distance Rate Acceleration by Bulk GoldPUB | DOI | WoS | PubMed | Europe PMC
Schlimm A, Loew R, Rusch T, Roehricht F, Strunskus T, Tellkamp T, Soennichsen F, Manthe U, Magnussen O, Tuczek F, Herges R (2019)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58(20): 6574-6578. -
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 B, Manthe U (2019)
The Journal of chemical physics 150(18): 184103. -
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 R, Manthe U (2018)
JOURNAL OF CHEMICAL PHYSICS 148(22): 224303. -
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 D, Zhao B, Manthe U (2018)
CHEMICAL PHYSICS 509: 37-44. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approachPUB | DOI | WoS
Manthe U (2018)
CHEMICAL PHYSICS 515: 279-286. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266Fermi resonance controlled product branching in the H plus HOD reactionPUB | DOI | WoS | PubMed | Europe PMC
Zhao B, Manthe U, Guo H (2018)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20(25): 17029-17037. -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681Non-adiabatic effects in F + CHD3 reactive scatteringPUB | DOI | WoS | PubMed | Europe PMC
Palma J, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 146(21): 214117. -
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 M, Huarte-Larranaga F, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(8): 84103. -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335Wavepacket dynamics and the multi-configurational time-dependent Hartree approachPUB | DOI | WoS | PubMed | Europe PMC
Manthe U (2017)
JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001. -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103Neural network based coupled diabatic potential energy surfaces for reactive scatteringPUB | DOI | WoS | PubMed | Europe PMC
Lenzen T, Manthe U (2017)
Journal of Chemical Physics 147(8): 84105. -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scatteringPUB | DOI | WoS | PubMed | Europe PMC
Zhao B, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(14): 144104. -
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 U, Weike T (2017)
JOURNAL OF CHEMICAL PHYSICS 146(6): 64117. -
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 R, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(24): 241104. -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfacesPUB | DOI | WoS
Ellerbrock R, Manthe U (2017)
CHEMICAL PHYSICS 482: 106-112. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130Wave packet dynamics in the optimal superadiabatic approximationPUB | DOI | WoS | PubMed | Europe PMC
Betz V, Goddard BD, Manthe U (2016)
JOURNAL OF CHEMICAL PHYSICS 144(22): 224109. -
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 U, Ellerbrock R (2016)
JOURNAL OF CHEMICAL PHYSICS 144(20): 204119. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reactionPUB | DOI | WoS | PubMed | Europe PMC
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H (2016)
JOURNAL OF CHEMICAL PHYSICS 144(17): 171101. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134Quasi -Bound States of the F center dot CH4 ComplexPUB | DOI | WoS | PubMed | Europe PMC
Schaepers D, Manthe U (2016)
JOURNAL OF PHYSICAL CHEMISTRY A 120(19): 3186-3195. -
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 R, Manthe U (2015)
The Journal of Chemical Physics 142(6): 64309. -
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 J, Manthe U (2015)
Journal of Physical Chemistry A 119(50): 12209-12217. -
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional MoleculePUB | DOI | WoS | PubMed | Europe PMC
Wodraszka R, Manthe U (2015)
Journal of Physical Chemistry Letters 6(21): 4229-4232. -
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 R, Manthe U (2015)
The Journal of Physical Chemistry Letters 6(3): 338-342. -
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890The multi-configurational time-dependent Hartree approach revisitedPUB | DOI | WoS | PubMed | Europe PMC
Manthe U (2015)
The Journal of Chemical Physics 142(24): 244109. -
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 R, Manthe U (2014)
The Journal of Chemical Physics 141(5): 51102. -
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 R, Manthe U (2014)
The Journal of Chemical Physics 141(17): 174313. -
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857Correlation functions for fully or partially state-resolved reactive scattering calculationsPUB | DOI | WoS | PubMed | Europe PMC
Manthe U, Welsch R (2014)
The Journal of Chemical Physics 140(24): 244113. -
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 T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U (2014)
Angewandte Chemie International Edition 53(4): 1122-1126. -
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 R, Manthe U (2013)
The Journal of Chemical Physics 138(16): 164118. -
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational EigenstatesPUB | DOI | WoS | PubMed | Europe PMC
Wodraszka R, Manthe U (2013)
The Journal Of Physical Chemistry A 117(32): 7246-7255. -
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 T, Eisfeld W, Manthe U (2013)
The Journal of Chemical Physics 139(1): 14309. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2489333State-to-state reaction probabilities within the quantum transition state frameworkPUB | DOI | WoS | PubMed | Europe PMC
Welsch R, Huarte-Larranaga F, Manthe U (2012)
The Journal of Chemical Physics 136(6): 64117. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2510069Thermal flux based analysis of state-to-state reaction probabilitiesPUB | DOI | WoS
Welsch R, Manthe U (2012)
Molecular Physics 110(9-10): 703-715. -
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 R, Manthe U (2012)
The Journal of Chemical Physics 136(12): 124119. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazinePUB | DOI | WoS | PubMed | Europe PMC
Westermann T, Manthe U (2012)
The Journal Of Chemical Physics 137(22): 22A509. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457Vibrational Dynamics of the CH4 center dot F(-)ComplexPUB | DOI | WoS | PubMed | Europe PMC
Wodraszka R, Palma J, Manthe U (2012)
The Journal Of Physical Chemistry A 116(46): 11249-11259. -
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 R, Manthe U (2012)
The Journal Of Chemical Physics 137(24): 244106. -
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 J, Manthe U (2012)
The Journal of Chemical Physics 137(4): 44306. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952First principle nonlinear quantum dynamics using a correlation-based von Neumann entropyPUB | DOI | WoS | PubMed | Europe PMC
Westermann T, Manthe U (2012)
The Journal of Chemical Physics 136(20): 204116. -
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 T, Manthe U (2012)
The Journal of Chemical Physics 136(5): 54105. -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculationsPUB | DOI | WoS | PubMed | Europe PMC
Hammer T, Manthe U (2011)
The Journal of Chemical Physics 134(22): 224305. -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics StudyPUB | DOI | WoS | PubMed | Europe PMC
Evenhuis CR, Manthe U (2011)
The Journal of Physical Chemistry A 115(23): 5992-6001. -
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 T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U (2011)
The Journal of Chemical Physics 135(18): 184102. -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state conceptPUB | DOI | WoS
Manthe U (2011)
Molecular Physics 109(11): 1415-1426. -
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 G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 133(17): 174124. -
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 G, Manthe U, Nyman G (2010)
JOURNAL OF PHYSICAL CHEMISTRY A 114(36): 9617-9622. -
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 G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(8): 84103. -
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 G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(19): 191101. -
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 G, Manthe U (2010)
CHEMICAL PHYSICS 374(1-3): 118-125. -
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459675Iterative Diagonalization of OperatorsPUB | DOI
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Hans-DieterMeyer H-D, Gatti F, Worth GA (Eds); Weinheim, Germany: Wiley-VCH: 69-71. -
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459699MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical ReactionsPUB | DOI
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Meyer H-D, Gatti F, Worth GA (Eds); Weinheim, Germany: Wiley-VCH: 231-247. -
2009 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 2459686Correlation Discrete Variable Representation (CDVR)PUB | DOI
Huarte-Larrañaga F, Manthe U (2009)
In: Multidimensional Quantum Dynamics: MCTDH Theory and Applications. Meyer H-D, Gatti F, Worth GA (Eds); Weinheim, Germany: Wiley-VCH: 73-80. -
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 T, Coutinho-Neto MD, Viel A, Manthe U (2009)
JOURNAL OF CHEMICAL PHYSICS 131(22): 224109. -
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 S, Nyman G, Arnaldsson A, Manthe U, Jonsson H (2009)
Journal of Physical Chemistry A 113(16): 4468-4478. -
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 U (2009)
Journal of Chemical Physics 130(5): 054109. -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007Calculating vibrational spectra using modified Shepard interpolated potential energy surfacesPUB | DOI | WoS | PubMed | Europe PMC
Evenhuis CR, Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 129(2): 24104. -
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 U (2008)
JOURNAL OF CHEMICAL PHYSICS 128(6): 64108. -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinatesPUB | DOI | WoS
Viel A, Eisfeld W, Evenhuis CR, Manthe U (2008)
Chemical Physics 347(1-3): 331-339. -
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 U (2008)
JOURNAL OF CHEMICAL PHYSICS 128(16): 164116. -
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 C, Nyman G, Manthe U (2007)
Journal of Chemical Physics 127(14): 144302. -
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 G, van Harrevelt R, Manthe U (2007)
JOURNAL OF PHYSICAL CHEMISTRY A 111(41): 10331-10337. -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031Thermal rate constants for polyatomic reactions: First principles quantum theoryPUB | DOI | WoS
Huarte-Larranaga F, Manthe U (2007)
ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221(2): 171-213. -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027Accurate quantum calculations of the reaction rates for H/D+CH4PUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt R, Nyman G, Manthe U (2007)
JOURNAL OF CHEMICAL PHYSICS 126(8): 84303. -
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 A, Coutinho-Neto MD, Manthe U (2007)
JOURNAL OF CHEMICAL PHYSICS 126(2): 24308. -
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 A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)
Journal of Chemical Physics 124(21): 214306. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motionPUB | DOI | WoS
Manthe U (2006)
Chemical Physics 329(1-3): 168-178. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040Predicting catalysis: Understanding ammonia synthesis from first-principles calculationsPUB | DOI | WoS | PubMed | Europe PMC
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, et al. (2006)
Journal of Physical Chemistry B 110(36): 17719-17735. -
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, Honkala K, Norskov JK, Manthe U (2006)
Journal of Chemical Physics 124(2): 026102: 026102. -
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, Werner HJ, Manthe U (2006)
Journal of Chemical Physics 124(16): 164307. -
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, Honkala K, Norskov JK, Manthe U (2005)
Journal of Chemical Physics 122(23): 234702. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090Reaction dynamics in the gas phase - PrefacePUB | DOI | WoS
Bowman J, Manthe U, Zhang DH (2005)
CHEMICAL PHYSICS 308(3): 199-200. -
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, Manthe U (2005)
JOURNAL OF CHEMICAL PHYSICS 123(20): 204114. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculationsPUB | DOI | WoS | PubMed | Europe PMC
van Harrevelt R, Manthe U (2005)
JOURNAL OF CHEMICAL PHYSICS 123(6): 64106. -
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, Manthe U (2005)
Journal of Chemical Physics 123(12): 124706. -
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, Krawczyk RP, Manthe U, Domcke W (2004)
JOURNAL OF CHEMICAL PHYSICS 120(23): 11000-11010. -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094First-principles theory for the H+CH4 -> H2+CH3 reactionPUB | DOI | WoS | PubMed | Europe PMC
Wu T, Werner HJ, Manthe U (2004)
Science 306(5705): 2227-2229. -
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 MD, Viel A, Manthe U (2004)
Journal of Chemical Physics 121(19): 9207-9210. -
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 U, Capecchi G, Werner HJ (2004)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(21): 5026-5030. -
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, Manthe U (2004)
Journal of Chemical Physics 121(12): 5623-5628. -
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, Manthe U (2004)
Journal of Chemical Physics 121(8): 3829-3835. -
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, Krawczyk RP, Manthe U, Domcke W (2003)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42(29): 3434-3436. -
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, Viel A, Manthe U, Domcke W (2003)
JOURNAL OF CHEMICAL PHYSICS 119(3): 1397-1411. -
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, Manthe U (2003)
JOURNAL OF CHEMICAL PHYSICS 119(1): 14-23. -
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, Manthe U (2003)
JOURNAL OF CHEMICAL PHYSICS 118(18): 8261-8267. -
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, Manthe U (2002)
JOURNAL OF CHEMICAL PHYSICS 117(10): 4635-4638. -
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, Manthe U (2002)
JOURNAL OF CHEMICAL PHYSICS 116(7): 2863-2869. -
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813Reaction Rates: Accurate quantum dynamical calculations for polyatomic systemsPUB
Manthe U (2002)
J. Theo. Comp. Chem. 1: 153. -
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858Quantum Molecular Dynamics with Wave PacketsPUB
Manthe U (2002)
In: NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. J. G, D. M, A. M (Eds); , 10. Jülich: NIC: 361. -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139Partition functions for reaction rate calculations: statistical sampling and MCTDH propagationPUB | DOI | WoS
Manthe U, Huarte-Larranaga F (2001)
CHEMICAL PHYSICS LETTERS 349(3-4): 321-328. -
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, Manthe U (2001)
JOURNAL OF PHYSICAL CHEMISTRY A 105(12): 2522-2529. -
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773Reaction RatesPUB
Manthe U (2001)
In: Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. W. J (Ed); Berlin/Heidelberg: Springer-Verlag: 167. -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamicsPUB | DOI | WoS
Santer M, Manthe U, Stock G (2001)
JOURNAL OF CHEMICAL PHYSICS 114(5): 2001-2012. -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 clusterPUB | DOI | WoS
Meier C, Manthe U (2001)
JOURNAL OF CHEMICAL PHYSICS 115(12): 5477-5484. -
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, Wang DY, Huang XC, Huarte-Larranaga F, Manthe U (2001)
JOURNAL OF CHEMICAL PHYSICS 114(21): 9683-9684. -
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741Direct Calculation of Reaction RatesPUB
Manthe U (2000)
In: Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Riganelli A, Lagana A (Eds); Berlin/Heidelberg: Springer-Verlag: 130. -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling resultsPUB | DOI | WoS
Manthe U, Matzkies F (2000)
JOURNAL OF CHEMICAL PHYSICS 113(14): 5725-5731. -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145 PUB
-
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction ratePUB | DOI | WoS
Huarte-Larranaga F, Manthe U (2000)
JOURNAL OF CHEMICAL PHYSICS 113(13): 5115. -
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, Manthe U (2000)
JOURNAL OF CHEMICAL PHYSICS 112(1): 130-136. -
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreactionPUB | DOI | WoS
Manthe U, Bian WS, Werner HJ (1999)
CHEMICAL PHYSICS LETTERS 313(3-4): 647-654. -
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, Manthe U (1999)
JOURNAL OF CHEMICAL PHYSICS 110(1): 88-96. -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulsesPUB | DOI | WoS
Meier C, Engel V, Manthe U (1998)
JOURNAL OF CHEMICAL PHYSICS 109(1): 36-41. -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCNPUB | DOI | WoS
Manthe U, Matzkies F (1998)
CHEMICAL PHYSICS LETTERS 282(5-6): 442-449. -
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, Manthe U (1998)
CHEMICAL PHYSICS LETTERS 295(3): 167-174. -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226Variational wave packet method for dissipative photodesorption problemsPUB | DOI | WoS
Pesce L, Gerdts Y, Manthe U, Saalfrank P (1998)
CHEMICAL PHYSICS LETTERS 288(2-4): 383-390. -
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, Manthe U (1998)
JOURNAL OF CHEMICAL PHYSICS 108(12): 4828-4836. -
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237The resonance Raman spectrum of CH3I: An application of the MCTDH approachPUB | DOI | WoS
Gerdts T, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 107(17): 6584-6593. -
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240A wave packet approach to the Liouville-von Neumann equation for dissipative systemsPUB | DOI | WoS
Gerdts T, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 106(8): 3017-3023. -
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constantsPUB | DOI | WoS
Matzkies F, Manthe U (1997)
JOURNAL OF CHEMICAL PHYSICS 106(7): 2646-2653. -
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251Improved L(2)-stabilization theory to compute resonances under multichannel conditionsPUB | DOI | WoS
Salzgeber RF, Manthe U, Weiss T, Schlier C (1996)
CHEMICAL PHYSICS LETTERS 249(3-4): 237-243. -
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246A time-dependent discrete variable representation for (multiconfiguration) Hartree methodsPUB | DOI | WoS
Manthe U (1996)
JOURNAL OF CHEMICAL PHYSICS 105(16): 6989-6994. -
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 U (1996)
In: Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. M. C (Ed); Singapore: World Scientific Publishing: 90. -
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 U, Matzkies F (1996)
CHEMICAL PHYSICS LETTERS 252(1-2): 71-76. -
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256Calculation of initial state-selected reaction probabilities by a minimal number of wavepacketsPUB | DOI | WoS
Manthe U (1995)
CHEMICAL PHYSICS LETTERS 241(5-6): 497-501. -
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258A new time-dependent approach to the direct calculation of reaction ratesPUB | DOI | WoS
Manthe U (1995)
JOURNAL OF CHEMICAL PHYSICS 102(23): 9205-9213. -
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle statesPUB | DOI | WoS
Manthe U (1994)
JOURNAL OF CHEMICAL PHYSICS 101(3): 2652-2653. -
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, Manthe U, Gütlich P, Hauser A (1994)
JOURNAL OF CHEMICAL PHYSICS 101(11): 9326-9332. -
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265Time-dependent photodissociation of methyl iodide with five active modesPUB | DOI | WoS
Hammerich AD, Manthe U, Kosloff R, Meyer HD, Cederbaum LS (1994)
JOURNAL OF CHEMICAL PHYSICS 101(7): 5623-5646. -
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 U, Seideman T, Miller WH (1994)
JOURNAL OF CHEMICAL PHYSICS 101(6): 4759-4768. -
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reactionPUB | DOI | WoS
Manthe U, Seideman T, Miller WH (1993)
JOURNAL OF CHEMICAL PHYSICS 99(12): 10078-10081. -
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl IodidePUB | DOI | WoS
Manthe U, Hammerich AD (1993)
CHEMICAL PHYSICS LETTERS 211(1): 7-14. -
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281The Cumulative Reaction Probability as Eigenvalue ProblemPUB | DOI | WoS
Manthe U, Miller WH (1993)
JOURNAL OF CHEMICAL PHYSICS 99(5): 3411-3419. -
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2PUB | DOI | WoS
Manthe U, Meyer HD, Cederbaum LS (1992)
JOURNAL OF CHEMICAL PHYSICS 97(12): 9062-9071. -
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838Approximate methods for time evolution of wave packetsPUB
H.-D. M, Manthe U, J. K, L. S. C (1992)
In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 223. -
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOClPUB | DOI | WoS
Manthe U, Meyer HD, Cederbaum LS (1992)
JOURNAL OF CHEMICAL PHYSICS 97(5): 3199-3213. -
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846Femtosecond wave-packet dynamics on strongly coupled potential energy surfacesPUB
H. K, Manthe U (1992)
In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 83. -
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfacesPUB | DOI | WoS
Manthe U, Köppel H (1991)
CHEMICAL PHYSICS LETTERS 178(1): 36-42. -
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical studyPUB | DOI | WoS
Manthe U, Köppel H, Cederbaum LS (1991)
JOURNAL OF CHEMICAL PHYSICS 95(3): 1708-1720. -
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302Advances in Mössbauer Emission-SpectroscopyPUB
Spiering H, Alflen M, Gütlich P, Hauser A, Hennen C, Manthe U, Tuzek F (1990)
HYPERFINE INTERACTIONS 53(1-4): 113-141. -
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316The multi-configurational time-dependent Hartree approachPUB | DOI | WoS
Meyer HD, Manthe U, Cederbaum LS (1990)
CHEMICAL PHYSICS LETTERS 165(1): 73-78. -
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behaviorPUB | DOI | WoS
Manthe U, Köppel H (1990)
JOURNAL OF CHEMICAL PHYSICS 93(3): 1658-1669. -
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basisPUB | DOI | WoS
Manthe U, Köppel H (1990)
JOURNAL OF CHEMICAL PHYSICS 93(1): 345-356.