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400 Publikationen

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
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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)
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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.
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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
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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.
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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.
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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.
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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.; Guo, H. (2018): Fermi resonance controlled product branching in the H plus HOD reaction PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20:(25): 17029-17037.
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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
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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.
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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
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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.
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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
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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
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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.
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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
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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
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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
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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.
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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
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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: 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: 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: 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: 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: 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: 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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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
Schiffel, G.; Manthe, U. (2010): A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality JOURNAL OF CHEMICAL PHYSICS,133:(17): 174124.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Schiffel, G.; Manthe, U.; Nyman, G. (2010): Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface JOURNAL OF PHYSICAL CHEMISTRY A,114:(36): 9617-9622.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Pustovit, Y. M.; Alekseenko, A. N.; Volkov, N. D.; Fedorchuk, M. Y.; Rozhenko, A. B. (2010): Halogen migration vs. hydrogen halogenide elimination in reactions of 1-chloro-2,2,2-trifluoroethansulfonyl chloride and 1,2,2,2-tetrafluoroethansulfonyl fluoride with amines: theoretical and experimental investigation JOURNAL OF FLUORINE CHEMISTRY,131:(2): 254-260.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
Schiffel, G.; Manthe, U. (2010): Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates JOURNAL OF CHEMICAL PHYSICS,132:(8): 084103.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Tarasevych, A.; Shevchenko, I.; Rozhenko, A. B.; Roeschenthaler, G. - V. (2010): Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,2010:(10): 1552-1558.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Timoshenko, V. M.; Siry, S. A.; Rozhenko, A. B.; Shermolovich, Y. G. (2010): Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates JOURNAL OF FLUORINE CHEMISTRY,131:(2): 172-183.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Schiffel, G.; Manthe, U. (2010): Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3 JOURNAL OF CHEMICAL PHYSICS,132:(19): 191101.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
Schoeller, W. (2010): van der Waals interactions in sterically crowded disilenes JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,957:(1-3): 66-71.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
Schiffel, G.; Manthe, U. (2010): On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator CHEMICAL PHYSICS,374:(1-3): 118-125.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Jutzi, P.; Leszczynska, K.; Mix, A.; Neumann, B.; Rummel, B.; Schoeller, W.; Stammler, H. - G. (2010): Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5 ORGANOMETALLICS,29:(21): 4759-4761.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
Stoll, I.; Brodbeck, R.; Neumann, B.; Stammler, H. - G.; Mattay, J. (2009): Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation CRYSTENGCOMM,11:(2): 306-317.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
Jutzi, P.; Leszczynska, K.; Mix, A.; Neumann, B.; Schoeller, W.; Stammler, H. - G. (2009): Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound ORGANOMETALLICS,28:(7): 1985-1987.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
Jutzi, P.; Leszczynska, K.; Neumann, B.; Schoeller, W.; Stammler, H. - G. (2009): [2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,48:(14): 2596-2599.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Schoeller, W. (2009): Autocatalytic degradation of white phosphorus with silylenes PHYSICAL CHEMISTRY CHEMICAL PHYSICS,11:(26): 5273-5280.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Rozhenko, A. B.; Schoeller, W.; Kozel, V. N.; Pashinnik, V. E.; Shermolovich, Y. G. (2009): Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds MAGNETIC RESONANCE IN CHEMISTRY,47:(9): 791-800.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Jutzi, P.; Mix, A.; Neumann, B.; Rummel, B.; Schoeller, W.; Stammler, H. - G.; Rozhenko, A. B. (2009): Reversible Transformation of a Stable Monomeric Silicon(II) Compound into a Stable Disilene by Phase Transfer: Experimental and Theoretical Studies of the System {[(Me3Si)(2)N](Me5C5)Si}(n) with n=1,2 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,131:(34): 12137-12143.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Eisfeld, W.; Francisco, J. S. (2009): Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical JOURNAL OF CHEMICAL PHYSICS,131:(13): 134313.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Rozhenko, A. B.; Trachevsky, V. V. (2009): Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS,184:(6): 1386-1405.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Schäfer, C.; Rozhenko, A. B.; Mattay, J. (2009): Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution Photochemical & Photobiological Sciences,8:(8): 1187-1194.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Francisco, J. S.; Eisfeld, W. (2009): Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide JOURNAL OF PHYSICAL CHEMISTRY A,113:(26): 7593-7600.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Hammer, T.; Coutinho-Neto, M. D.; Viel, A.; Manthe, U. (2009): Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde JOURNAL OF CHEMICAL PHYSICS,131:(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Andersson, S.; Nyman, G.; Arnaldsson, A.; Manthe, U.; Jonsson, H. (2009): Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate Journal of Physical Chemistry A,113:(16): 4468-4478.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
Manthe, U. (2009): Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach Journal of Chemical Physics,130:(5): 054109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
Schnatwinkel, B.; Rekharsky, M. V.; Brodbeck, R.; Borovkov, V. V.; Inoue, Y.; Mattay, J. (2009): Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations Tetrahedron,65:(13): 2711-2715.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
Letzel, M.; Schäfer, C.; Novara, F. R.; Speranza, M.; Rozhenko, A. B.; Schoeller, W.; Mattay, J. (2008): A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene Journal of Mass Spectrometry,43:(11): 1553-1564.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Evenhuis, C. R.; Manthe, U. (2008): Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces JOURNAL OF CHEMICAL PHYSICS,129:(2): 024104.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
Stoll, I.; Eberhard, J.; Brodbeck, R.; Eisfeld, W.; Mattay, J. (2008): A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions Chemistry. A European Journal,14:(4): 1155-1163.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Pirozhenko, V. V.; Rozhenko, A. B.; Avdeenko, A. P.; Konovalova, S. A.; Santalova, A. A. (2008): Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations MAGNETIC RESONANCE IN CHEMISTRY,46:(9): 811-817.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
Eisfeld, W.; Francisco, J. S. (2008): Excited states and photodissociation of hydroxymethyl hydroperoxide JOURNAL OF CHEMICAL PHYSICS,128:(17): 174304.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
Stoll, I.; Brodbeck, R.; Wiegmann, S.; Eberhard, J.; Kerruth, S.; Neumann, B.; Stammler, H. - G.; Mattay, J. (2008): New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State European Journal of Organic Chemistry,2008:(31): 5231-5238.
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