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401 Publikationen

2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Schäpers, D. & Manthe, U. (2019). Vibronic coupling in the F·CH4 prereactive complex. The Journal of chemical physics, 151(10). American Institute of Physics (AIP). doi:10.1063/1.5110246.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Lenzen, T. & 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(6): 064102. American Institute of Physics (AIP). doi:10.1063/1.5063907.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Lenzen, T., Eisfeld, W. & 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(24). American Institute of Physics (AIP). doi:10.1063/1.5109877.
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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. & Herges, R. (2019). Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58(20), 6574-6578. Wiley-v C H Verlag Gmbh. doi:10.1002/anie.201814342.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Zhao, B. & Manthe, U. (2019). Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of chemical physics, 150(18): 184103. doi:10.1063/1.5097997.
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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, (11-12), 1495-1506. Wiley-v C H Verlag Gmbh. doi:10.1002/ejic.201801218.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Schapers, D., Zhao, B. & 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. Elsevier Science Bv. doi:10.1016/j.chemphys.2018.02.025.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Ellerbrock, R. & Mantheuwe, U. (2018). Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS, 212, 217-235. ROYAL SOC CHEMISTRY. doi:10.1039/c8fd00081f.
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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. Elsevier Science BV. doi:10.1016/j.chemphys.2018.05.004.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Zhao, B., Manthe, U. & Guo, H. (2018). Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(25), 17029-17037. Royal Soc Chemistry. doi:10.1039/c8cp02279h.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Ellerbrock, R. & 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(22): 7. Amer Inst Physics. doi:10.1063/1.5037797.
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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., Eisfeld, W. & Kohse-Höinghaus, K. (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(2), 153–187. Walter de Gruyter GmbH. doi:10.1515/zpch-2017-1009.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Wittenbrink, N. & 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(9): 12. Amer Inst Physics. doi:10.1063/1.5011757.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
Viel, A. & Eisfeld, W. (2018). NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited. CHEMICAL PHYSICS, 509, 81-90. Elsevier Science BV. doi:10.1016/j.chemphys.2018.01.003.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Lenzen, T. & Manthe, U. (2017). Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics, 147(8): 084105. Amer Inst Physics. doi:10.1063/1.4997995.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Ellerbrock, R. & Manthe, U. (2017). Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS, 147(24): 4. Amer Inst Physics. doi:10.1063/1.5018254.
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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(11), 895-901. Walter de Gruyter GmbH. doi:10.1515/znb-2017-0132.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
Manthe, U. & Weike, T. (2017). On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS, 146(6): 064117. Amer Inst Physics. doi:10.1063/1.4975662.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Mondelo-Martell, M., Huarte-Larranaga, F. & 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(8): 084103. Amer Inst Physics. doi:10.1063/1.4995550.
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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(25): 253001. Iop Publishing Ltd. doi:10.1088/1361-648X/aa6e96.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
Ellerbrock, R. & Manthe, U. (2017). H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS, 482, 106-112. Elsevier Science BV. doi:10.1016/j.chemphys.2016.08.032.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma, J. & Manthe, U. (2017). Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 146(21): 214117. Amer Inst Physics. doi:10.1063/1.4984593.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink, N. & 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(14): 144110. Amer Inst Physics. doi:10.1063/1.4979949.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, W. & Viel, A. (2017). Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS, 146(3): 034303. Amer Inst Physics. doi:10.1063/1.4973983.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao, B. & Manthe, U. (2017). A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 147(14): 144104. Amer Inst Physics. doi:10.1063/1.5003226.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
Wittenbrink, N., Venghaus, F., Williams, D. & 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(18): 184108. Amer Inst Physics. doi:10.1063/1.4967258.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Venghaus, F. & Eisfeld, W. (2016). Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 144(11): 114110. Amer Inst Physics. doi:10.1063/1.4943869.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Schaepers, D. & Manthe, U. (2016). Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A, 120(19), 3186-3195. Amer Chemical Soc. doi:10.1021/acs.jpca.5b11694.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
Manthe, U. & Ellerbrock, R. (2016). S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 144(20): 204119. Amer Inst Physics. doi:10.1063/1.4952478.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz, V., Goddard, B.D. & Manthe, U. (2016). Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS, 144(22): 224109. Amer Inst Physics. doi:10.1063/1.4953577.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Frey, G.D., Schoeller, W., Herdtweck, E. & Herrmann, W.A. (2016). Catalyst deactivation through "Oxo-assembling". JOURNAL OF ORGANOMETALLIC CHEMISTRY, 810, 46-50. Elsevier Science SA. doi:10.1016/j.jorganchem.2016.03.011.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Weike, T. & Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS, 144(10): 104108. Amer Inst Physics. doi:10.1063/1.4943116.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Qi, J., Song, H., Yang, M., Palma, J., Manthe, U. & Guo, H. (2016). Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS, 144(17): 171101. Amer Inst Physics. doi:10.1063/1.4948547.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
Welsch, R. & 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(6): 064309. American Institute Of Physics. doi:10.1063/1.4906825.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Wodraszka, R. & Manthe, U. (2015). Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters, 6(21), 4229-4232. Amer Chemical Soc. doi:10.1021/acs.jpclett.5b01869.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
Palma, J. & 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(50), 12209-12217. Amer Chemical Soc. doi:10.1021/acs.jpca.5b06184.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Welsch, R. & Manthe, U. (2015). Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters, 6(3), 338-342. American Chemical Society. doi:10.1021/jz502525p.
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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(24), 244109. American Institute Of Physics. doi:10.1063/1.4922889.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
Eisfeld, W., Vieuxmaire, O. & Viel, A. (2014). Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3. The Journal of Chemical Physics, 140(22). AIP Publishing. doi:10.1063/1.4879655.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Manthe, U. & Welsch, R. (2014). Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics, 140(24). AIP Publishing. doi:10.1063/1.4884716.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch, R. & 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(17). AIP Publishing. doi:10.1063/1.4900735.
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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. & Manthe, U. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), 1122-1126. Wiley-Blackwell. doi:10.1002/anie.201307822.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller, W. & Frey, G.D. (2014). White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism. Inorganic Chemistry, 53(10), 4840-4846. American Chemical Society (ACS). doi:10.1021/ic402649b.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey, G.D., Schoeller, W. & Herdtweck, E. (2014). Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B, 69(7), 839-843. Walter de Gruyter GmbH. doi:10.5560/ZNB.2014-4064.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch, R. & 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(5). AIP Publishing. doi:10.1063/1.4891917.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko, A.B., Schoeller, W. & Leszczynski, J. (2014). On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study. The Journal of Physical Chemistry A, 118(8), 1479-1488. American Chemical Society (ACS). doi:10.1021/jp408778x.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko, A.B., Schoeller, W., Letzel, M.C., Decker, B. & 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(2), 356-365. Royal Society of Chemistry (RSC). doi:10.1039/c2nj40670e.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller, W. & 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. Elsevier BV. doi:10.1016/j.jorganchem.2013.06.031.
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch, R. & 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(16), 164118. AIP Publishing. doi:10.1063/1.4802059.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka, R. & Manthe, U. (2013). Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A, 117(32), 7246-7255. American Chemical Society (ACS). doi:10.1021/jp401129t.
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