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400 Publikationen

2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
T. Lenzen and U. Manthe, “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, vol. 150, 2019, : 064102.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
T. Lenzen, W. Eisfeld, and U. Manthe, “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, vol. 150, 2019.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
A. Schlimm, et al., “Long-Distance Rate Acceleration by Bulk Gold”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 58, 2019, pp. 6574-6578.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
B. Zhao and U. Manthe, “Counter-propagating wave packets in the quantum transition state approach to reactive scattering.”, The Journal of chemical physics, vol. 150, 2019, : 184103.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
W. Schoeller, “The Niecke Biradicals and Their Congeners - The Journey from Stable Biradicaloids to Their Utilization for the Design of Nonlinear Optical Properties”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2019, pp. 1495-1506.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
D. Schapers, B. Zhao, and U. Manthe, “Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane”, CHEMICAL PHYSICS, vol. 509, 2018, pp. 37-44.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
R. Ellerbrock and U. Mantheuwe, “Natural reaction channels in H+ CHD3 H-2 + CD3”, FARADAY DISCUSSIONS, vol. 212, 2018, pp. 217-235.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
U. Manthe, “Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach”, CHEMICAL PHYSICS, vol. 515, 2018, pp. 279-286.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
B. Zhao, U. Manthe, and H. Guo, “Fermi resonance controlled product branching in the H plus HOD reaction”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 20, 2018, pp. 17029-17037.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
R. Ellerbrock and U. Manthe, “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”, JOURNAL OF CHEMICAL PHYSICS, vol. 148, 2018, : 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
J. Pieper, et al., “Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra”, Zeitschrift für Physikalische Chemie, vol. 232, 2018, pp. 153–187.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
N. Wittenbrink and W. Eisfeld, “Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3I”, JOURNAL OF CHEMICAL PHYSICS, vol. 148, 2018, : 12.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
A. Viel and W. Eisfeld, “NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited”, CHEMICAL PHYSICS, vol. 509, 2018, pp. 81-90.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
T. Lenzen and U. Manthe, “Neural network based coupled diabatic potential energy surfaces for reactive scattering”, Journal of Chemical Physics, vol. 147, 2017, : 084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
R. Ellerbrock and U. Manthe, “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 4.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2916140
W. Schoeller, “On the structure of the P-iodo-, bromo- and chloro-bis(imino)phosphoranes: A DFT study”, ZEITSCHRIFT FUER NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, vol. 72, 2017, pp. 895-901.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
U. Manthe and T. Weike, “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 064117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
M. Mondelo-Martell, F. Huarte-Larranaga, and U. Manthe, “Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 084103.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
U. Manthe, “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”, JOURNAL OF PHYSICS-CONDENSED MATTER, vol. 29, 2017, : 253001.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
R. Ellerbrock and U. Manthe, “H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces”, CHEMICAL PHYSICS, vol. 482, 2017, pp. 106-112.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
J. Palma and U. Manthe, “Non-adiabatic effects in F + CHD3 reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
N. Wittenbrink and W. Eisfeld, “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
W. Eisfeld and A. Viel, “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
B. Zhao and U. Manthe, “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 144104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
N. Wittenbrink, et al., “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”, JOURNAL OF CHEMICAL PHYSICS, vol. 145, 2016, : 184108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
F. Venghaus and W. Eisfeld, “Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 114110.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
D. Schaepers and U. Manthe, “Quasi -Bound States of the F center dot CH4 Complex”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 120, 2016, pp. 3186-3195.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
U. Manthe and R. Ellerbrock, “S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 204119.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
V. Betz, B.D. Goddard, and U. Manthe, “Wave packet dynamics in the optimal superadiabatic approximation”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 224109.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
G.D. Frey, et al., “Catalyst deactivation through "Oxo-assembling"”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol. 810, 2016, pp. 46-50.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
T. Weike and W. Eisfeld, “Development of multi-mode diabatic spin-orbit models at arbitrary order”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 104108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
J. Qi, et al., “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 171101.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
R. Welsch and U. Manthe, “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, vol. 142, 2015, : 064309.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
R. Wodraszka and U. Manthe, “Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule”, Journal of Physical Chemistry Letters, vol. 6, 2015, pp. 4229-4232.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
J. Palma and U. Manthe, “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, vol. 119, 2015, pp. 12209-12217.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
R. Welsch and U. Manthe, “Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering”, The Journal of Physical Chemistry Letters, vol. 6, 2015, pp. 338-342.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
U. Manthe, “The multi-configurational time-dependent Hartree approach revisited”, The Journal of Chemical Physics, vol. 142, 2015, pp. 244109.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
W. Eisfeld, O. Vieuxmaire, and A. Viel, “Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3”, The Journal of Chemical Physics, vol. 140, 2014.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
U. Manthe and R. Welsch, “Correlation functions for fully or partially state-resolved reactive scattering calculations”, The Journal of Chemical Physics, vol. 140, 2014.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
R. Welsch and U. Manthe, “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, vol. 141, 2014.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
T. Westermann, et al., “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”, Angewandte Chemie International Edition, vol. 53, 2014, pp. 1122-1126.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
W. Schoeller and G.D. Frey, “White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism”, Inorganic Chemistry, vol. 53, 2014, pp. 4840-4846.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
G.D. Frey, W. Schoeller, and E. Herdtweck, “Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole”, Zeitschrift für Naturforschung B, vol. 69, 2014, pp. 839-843.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
R. Welsch and U. Manthe, “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, vol. 141, 2014.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
A.B. Rozhenko, W. Schoeller, and J. Leszczynski, “On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study”, The Journal of Physical Chemistry A, vol. 118, 2014, pp. 1479-1488.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
A.B. Rozhenko, et al., “Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation”, New Journal Of Chemistry, vol. 37, 2013, pp. 356-365.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
W. Schoeller and G.D. Frey, “On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation”, Journal Of Organometallic Chemistry, vol. 744, 2013, pp. 172-177.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
R. Welsch and U. Manthe, “Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3”, The Journal of Chemical Physics, vol. 138, 2013, pp. 164118.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
R. Wodraszka and U. Manthe, “Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates”, The Journal Of Physical Chemistry A, vol. 117, 2013, pp. 7246-7255.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
V. Koch and D. Andrae, “Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states”, The European Physical Journal D, vol. 67, 2013.
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