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400 Publikationen

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
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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
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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
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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
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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
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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
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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.
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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
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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
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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.
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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
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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
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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
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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.
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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.
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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.
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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.
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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)
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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)
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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)
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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.
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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.
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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.
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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)
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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.
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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.
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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.
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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.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch, V.; Andrae, D. (2013): Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states The European Physical Journal D,67:(7)
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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.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann, T.; Eisfeld, W.; Manthe, U. (2013): Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment The Journal of Chemical Physics,139:(1): 014309.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink, N.; Ndome, H.; Eisfeld, W. (2013): Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation The Journal Of Physical Chemistry A,117:(32): 7408-7420.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann, T.; Manthe, U. (2012): Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine The Journal Of Chemical Physics,137:(22): 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka, R.; Palma, J.; Manthe, U. (2012): Vibrational Dynamics of the CH4 center dot F(-)Complex The Journal Of Physical Chemistry A,116:(46): 11249-11259.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch, R.; Manthe, U. (2012): Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials The Journal Of Chemical Physics,137:(24): 244106.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma, J.; Manthe, U. (2012): A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4- The Journal of Chemical Physics,137:(4): 044306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann, T.; Manthe, U. (2012): First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy The Journal of Chemical Physics,136:(20): 204116.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, H.; Eisfeld, W. (2012): Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation The Journal of Chemical Physics,137:(6): 064101.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer, T.; Manthe, U. (2011): Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations The Journal of Chemical Physics,134:(22): 224305.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Evenhuis, C. R.; Manthe, U. (2011): Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study The Journal of Physical Chemistry A,115:(23): 5992-6001.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Marchenko, A.; Koidan, H.; Hurieva, A.; Merkulov, A.; Pinchuk, A.; Yurchenko, A.; Rozhenko, A. B.; Jones, P. G.; Thoennessen, H.; Kostyuk, A. (2011): Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes Tetrahedron,67:(40): 7748-7758.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Bringmann, S.; Brodbeck, R.; Hartmann, R.; Schäfer, C.; Mattay, J. (2011): Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features Organic & Biomolecular Chemistry,9:(21): 7491-7499.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Manthe, U. (2011): Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept Molecular Physics,109:(11): 1415-1426.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Eisfeld, W. (2011): Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6- The Journal of Chemical Physics,134:(5): 054303.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Turcheniuk, K. V.; Rozhenko, A. B.; Shevchenko, I. V. (2011): Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane European Journal of Inorganic Chemistry,2011:(11): 1762-1767.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch, V.; Andrae, D. (2011): Static Electric Dipole Polarizabilities for Isoelectronic Sequences International Journal of Quantum Chemistry,111:(4): 891-903.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Michelswirth, M.; Räkers, M.; Schnatwinkel, B.; Brodbeck, R.; Mattay, J.; Neumann, M.; Heinzmann, U. (2011): Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation Chem. Phys. Chem.,12:(4): 785-789.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Schoeller, W. (2011): Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid Inorganic Chemistry,50:(6): 2629-2633.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller, W. (2011): Computational Insight into the Rh-Mediated Activation of White Phosphorus Inorganic Chemistry,50:(1): 22-29.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Schoeller, W. (2010): Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects THEORETICAL CHEMISTRY ACCOUNTS,127:(3): 223-229.
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