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400 Publikationen

2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Lenzen, T., and Manthe, U. (2019). Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics 150:064102.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Lenzen, T., Eisfeld, W., and Manthe, U. (2019). Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics 150.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Schlimm, A., Loew, R., Rusch, T., Roehricht, F., Strunskus, T., Tellkamp, T., Soennichsen, F., Manthe, U., Magnussen, O., Tuczek, F., et al. (2019). Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58, 6574-6578.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Zhao, B., and Manthe, U. (2019). Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of chemical physics 150: 184103.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
Schoeller, W. (2019). 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, 1495-1506.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Ellerbrock, R., and Mantheuwe, U. (2018). Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS 212, 217-235.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Manthe, U. (2018). Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS 515, 279-286.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Zhao, B., Manthe, U., and Guo, H. (2018). Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 17029-17037.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Schapers, D., Zhao, B., and Manthe, U. (2018). Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane. CHEMICAL PHYSICS 509, 37-44.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Ellerbrock, R., and Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS 148:7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
Pieper, J., Schmitt, S., Hemken, C., Davies, E., Wullenkord, J., Brockhinke, A., Krüger, J., Garcia, G. A., Nahon, L., Lucassen, A., et al. (2018). Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra. Zeitschrift für Physikalische Chemie 232, 153–187.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Wittenbrink, N., and Eisfeld, W. (2018). 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 148:12.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
Viel, A., and Eisfeld, W. (2018). NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited. CHEMICAL PHYSICS 509, 81-90.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Lenzen, T., and Manthe, U. (2017). Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics 147:084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Ellerbrock, R., and Manthe, U. (2017). Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS 147:4.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2916140
Schoeller, W. (2017). 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 72, 895-901.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
Manthe, U., and Weike, T. (2017). On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS 146:064117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Mondelo-Martell, M., Huarte-Larranaga, F., and Manthe, U. (2017). Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS 147:084103.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Manthe, U. (2017). Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER 29:253001.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
Ellerbrock, R., and Manthe, U. (2017). H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS 482, 106-112.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma, J., and Manthe, U. (2017). Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS 146:214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink, N., and Eisfeld, W. (2017). An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method. JOURNAL OF CHEMICAL PHYSICS 146:144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, W., and Viel, A. (2017). Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS 146:034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao, B., and Manthe, U. (2017). A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS 147:144104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
Wittenbrink, N., Venghaus, F., Williams, D., and Eisfeld, W. (2016). A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz. JOURNAL OF CHEMICAL PHYSICS 145:184108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Venghaus, F., and Eisfeld, W. (2016). Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 144:114110.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Schaepers, D., and Manthe, U. (2016). Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A 120, 3186-3195.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
Manthe, U., and Ellerbrock, R. (2016). S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS 144:204119.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz, V., Goddard, B. D., and Manthe, U. (2016). Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS 144:224109.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Frey, G. D., Schoeller, W., Herdtweck, E., and Herrmann, W. A. (2016). Catalyst deactivation through "Oxo-assembling". JOURNAL OF ORGANOMETALLIC CHEMISTRY 810, 46-50.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Weike, T., and Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS 144:104108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Qi, J., Song, H., Yang, M., Palma, J., Manthe, U., and Guo, H. (2016). Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS 144:171101.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
Welsch, R., and Manthe, U. (2015). Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES. The Journal of Chemical Physics 142:064309.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
Palma, J., and Manthe, U. (2015). A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A 119, 12209-12217.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Wodraszka, R., and Manthe, U. (2015). Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters 6, 4229-4232.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Welsch, R., and Manthe, U. (2015). Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters 6, 338-342.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
Manthe, U. (2015). The multi-configurational time-dependent Hartree approach revisited. The Journal of Chemical Physics 142, 244109.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
Eisfeld, W., Vieuxmaire, O., and Viel, A. (2014). Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3. The Journal of Chemical Physics 140.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Manthe, U., and Welsch, R. (2014). Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics 140.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch, R., and Manthe, U. (2014). The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction. The Journal of Chemical Physics 141.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Westermann, T., Kim, J. B., Weichman, M. L., Hock, C., Yacovitch, T. I., Palma, J., Neumark, D. M., and Manthe, U. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition 53, 1122-1126.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller, W., and Frey, G. D. (2014). White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism. Inorganic Chemistry 53, 4840-4846.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey, G. D., Schoeller, W., and Herdtweck, E. (2014). Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B 69, 839-843.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch, R., and Manthe, U. (2014). Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics 141.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko, A. B., Schoeller, W., and Leszczynski, J. (2014). On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study. The Journal of Physical Chemistry A 118, 1479-1488.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko, A. B., Schoeller, W., Letzel, M. C., Decker, B., and Mattay, J. (2013). Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation. New Journal Of Chemistry 37, 356-365.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller, W., and Frey, G. D. (2013). On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry 744, 172-177.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch, R., and Manthe, U. (2013). Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics 138, 164118.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch, V., and Andrae, D. (2013). Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states. The European Physical Journal D 67.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka, R., and Manthe, U. (2013). Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A 117, 7246-7255.
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