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402 Publikationen

2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
D. Williams, A. Viel, and W. Eisfeld, “Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.”, The Journal of chemical physics, 2019, 151, 164118.
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
D. Schäpers, and U. Manthe, “Vibronic coupling in the F·CH4 prereactive complex.”, The Journal of chemical physics, 2019, 151.
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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, 2019, 150, : 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, 2019, 150.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
A. Schlimm, R. Loew, T. Rusch, F. Roehricht, T. Strunskus, T. Tellkamp, F. Soennichsen, U. Manthe, O. Magnussen, F. Tuczek, et al., “Long-Distance Rate Acceleration by Bulk Gold”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 58, 6574-6578.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2019, 150, : 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, 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, 2018, 509, 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, 2018, 212, 217-235.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2018, 515, 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, 2018, 20, 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, 2018, 148, : 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
J. Pieper, S. Schmitt, C. Hemken, E. Davies, J. Wullenkord, A. Brockhinke, J. Krüger, G. A. Garcia, L. Nahon, A. Lucassen, 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, 2018, 232, 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, 2018, 148, : 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, 2018, 509, 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, 2017, 147, : 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, 2017, 147, : 4.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2017, 72, 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, 2017, 146, : 064117.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2017, 147, : 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
U. Manthe, “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”, JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 29, : 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, 2017, 482, 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, 2017, 146, : 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, 2017, 146, : 144110.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2017, 146, : 034303.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2017, 147, : 144104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
N. Wittenbrink, F. Venghaus, D. Williams, and W. Eisfeld, “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”, JOURNAL OF CHEMICAL PHYSICS, 2016, 145, : 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, 2016, 144, : 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, 2016, 120, 3186-3195.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2016, 144, : 204119.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2016, 144, : 224109.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
G. D. Frey, W. Schoeller, E. Herdtweck, and W. A. Herrmann, “Catalyst deactivation through "Oxo-assembling"”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2016, 810, 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, 2016, 144, : 104108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
J. Qi, H. Song, M. Yang, J. Palma, U. Manthe, and H. Guo, “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”, JOURNAL OF CHEMICAL PHYSICS, 2016, 144, : 171101.
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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, 2015, 6, 4229-4232.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2015, 119, 12209-12217.
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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, 2015, 142, : 064309.
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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, 2015, 6, 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, 2015, 142, 244109.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2014, 140.
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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, 2014, 140.
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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, 2014, 141.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
T. Westermann, J. B. Kim, M. L. Weichman, C. Hock, T. I. Yacovitch, J. Palma, D. M. Neumark, and U. Manthe, “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”, Angewandte Chemie International Edition, 2014, 53, 1122-1126.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2014, 53, 4840-4846.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2014, 69, 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, 2014, 141.
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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, 2014, 118, 1479-1488.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
A. B. Rozhenko, W. Schoeller, M. C. Letzel, B. Decker, and J. Mattay, “Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation”, New Journal Of Chemistry, 2013, 37, 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, 2013, 744, 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, 2013, 138, 164118.
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