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403 Publikationen

2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
T. Weike and U. Manthe, “The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.”, The Journal of chemical physics, vol. 152, 2020, : 34101.
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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, vol. 150, 2019, : 64102.
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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, vol. 151, 2019, : 164118.
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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, vol. 151, 2019, : 104106.
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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, vol. 150, 2019, : 244115.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
A. Schlimm, et al., “Long-Distance Rate Acceleration by Bulk Gold”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 58, 2019, pp. 6574-6578.
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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, vol. 150, 2019, : 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, vol. 2019, 2019, pp. 1495-1506.
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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, vol. 148, 2018, : 224303.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
J. Pieper, 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, vol. 232, 2018, pp. 153–187.
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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, vol. 509, 2018, pp. 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, vol. 212, 2018, pp. 217-235.
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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, vol. 515, 2018, pp. 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, vol. 20, 2018, pp. 17029-17037.
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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, vol. 148, 2018, : 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, vol. 509, 2018, pp. 81-90.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
U. Manthe, “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”, JOURNAL OF PHYSICS-CONDENSED MATTER, vol. 29, 2017, : 253001.
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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, vol. 147, 2017, : 84105.
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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, vol. 147, 2017, : 84103.
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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, vol. 146, 2017, : 214117.
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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, vol. 147, 2017, : 144104.
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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, vol. 146, 2017, : 144110.
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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, vol. 146, 2017, : 64117.
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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, vol. 146, 2017, : 34303.
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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, vol. 147, 2017, : 241104.
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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, vol. 72, 2017, pp. 895-901.
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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, vol. 482, 2017, pp. 106-112.
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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, vol. 144, 2016, : 114110.
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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, vol. 144, 2016, : 104108.
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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, vol. 144, 2016, : 224109.
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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, vol. 144, 2016, : 204119.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
J. Qi, et al., “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 171101.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
N. Wittenbrink, et al., “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”, JOURNAL OF CHEMICAL PHYSICS, vol. 145, 2016, : 184108.
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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, vol. 120, 2016, pp. 3186-3195.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
G.D. Frey, et al., “Catalyst deactivation through "Oxo-assembling"”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol. 810, 2016, pp. 46-50.
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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, vol. 142, 2015, : 64309.
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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, vol. 119, 2015, pp. 12209-12217.
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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, vol. 6, 2015, pp. 4229-4232.
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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, vol. 6, 2015, pp. 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, vol. 142, 2015, : 244109.
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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, vol. 141, 2014, : 51102.
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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, vol. 141, 2014, : 174313.
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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, vol. 140, 2014, : 224109.
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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, vol. 140, 2014, : 244113.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
T. Westermann, et al., “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”, Angewandte Chemie International Edition, vol. 53, 2014, pp. 1122-1126.
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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, vol. 53, 2014, pp. 4840-4846.
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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, vol. 69, 2014, pp. 839-843.
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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, vol. 118, 2014, pp. 1479-1488.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
A.B. Rozhenko, et al., “Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation”, New Journal Of Chemistry, vol. 37, 2013, pp. 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, vol. 744, 2013, pp. 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, vol. 138, 2013, : 164118.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
V. Koch and D. Andrae, “Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states”, The European Physical Journal D, vol. 67, 2013, : 139.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
R. Wodraszka and U. Manthe, “Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates”, The Journal Of Physical Chemistry A, vol. 117, 2013, pp. 7246-7255.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
T. Westermann, W. Eisfeld, and U. Manthe, “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, vol. 139, 2013, : 14309.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
N. Wittenbrink, H. Ndome, and W. Eisfeld, “Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation”, The Journal Of Physical Chemistry A, vol. 117, 2013, pp. 7408-7420.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
T. Westermann and U. Manthe, “Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine”, The Journal Of Chemical Physics, vol. 137, 2012, : 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
R. Wodraszka, J. Palma, and U. Manthe, “Vibrational Dynamics of the CH4 center dot F(-)Complex”, The Journal Of Physical Chemistry A, vol. 116, 2012, pp. 11249-11259.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
R. Welsch and U. Manthe, “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, vol. 137, 2012, : 244106.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
J. Palma and U. Manthe, “A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-”, The Journal of Chemical Physics, vol. 137, 2012, : 44306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
T. Westermann and U. Manthe, “First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy”, The Journal of Chemical Physics, vol. 136, 2012, : 204116.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
H. Ndome and W. Eisfeld, “Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation”, The Journal of Chemical Physics, vol. 137, 2012, : 64101.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
C.R. Evenhuis and U. Manthe, “Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study”, The Journal of Physical Chemistry A, vol. 115, 2011, pp. 5992-6001.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
T. Hammer and U. Manthe, “Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations”, The Journal of Chemical Physics, vol. 134, 2011, : 224305.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
A. Marchenko, et al., “Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes”, Tetrahedron, vol. 67, 2011, pp. 7748-7758.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
S. Bringmann, et al., “Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features”, Organic & Biomolecular Chemistry, vol. 9, 2011, pp. 7491-7499.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
U. Manthe, “Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept”, Molecular Physics, vol. 109, 2011, pp. 1415-1426.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
W. Eisfeld, “Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-”, The Journal of Chemical Physics, vol. 134, 2011, : 54303.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
K.V. Turcheniuk, A.B. Rozhenko, and I.V. Shevchenko, “Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane”, European Journal of Inorganic Chemistry, vol. 2011, 2011, pp. 1762-1767.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
V. Koch and D. Andrae, “Static Electric Dipole Polarizabilities for Isoelectronic Sequences”, International Journal of Quantum Chemistry, vol. 111, 2011, pp. 891-903.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
M. Michelswirth, et al., “Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation”, Chem. Phys. Chem., vol. 12, 2011, pp. 785-789.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
W. Schoeller, “Computational Insight into the Rh-Mediated Activation of White Phosphorus”, Inorganic Chemistry, vol. 50, 2011, pp. 22-29.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
W. Schoeller, “Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid”, Inorganic Chemistry, vol. 50, 2011, pp. 2629-2633.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
W. Schoeller, “Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects”, THEORETICAL CHEMISTRY ACCOUNTS, vol. 127, 2010, pp. 223-229.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
G. Schiffel and U. Manthe, “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, vol. 133, 2010, : 174124.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
G. Schiffel, U. Manthe, and G. Nyman, “Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 114, 2010, pp. 9617-9622.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Y.M. Pustovit, et al., “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, vol. 131, 2010, pp. 254-260.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
G. Schiffel and U. Manthe, “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, vol. 132, 2010, : 84103.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
V.M. Timoshenko, et al., “Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates”, JOURNAL OF FLUORINE CHEMISTRY, vol. 131, 2010, pp. 172-183.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
A. Tarasevych, et al., “Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, vol. 2010, 2010, pp. 1552-1558.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
G. Schiffel and U. Manthe, “Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3”, JOURNAL OF CHEMICAL PHYSICS, vol. 132, 2010, : 191101.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
W. Schoeller, “van der Waals interactions in sterically crowded disilenes”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 957, 2010, pp. 66-71.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
G. Schiffel and U. Manthe, “On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator”, CHEMICAL PHYSICS, vol. 374, 2010, pp. 118-125.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
P. Jutzi, et al., “Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5”, ORGANOMETALLICS, vol. 29, 2010, pp. 4759-4761.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
I. Stoll, et al., “Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation”, CRYSTENGCOMM, vol. 11, 2009, pp. 306-317.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
P. Jutzi, et al., “Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound”, ORGANOMETALLICS, vol. 28, 2009, pp. 1985-1987.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
P. Jutzi, et al., “[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 48, 2009, pp. 2596-2599.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
W. Schoeller, “Autocatalytic degradation of white phosphorus with silylenes”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 11, 2009, pp. 5273-5280.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
A.B. Rozhenko, et al., “Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 47, 2009, pp. 791-800.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
P. Jutzi, et al., “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, vol. 131, 2009, pp. 12137-12143.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
W. Eisfeld and J.S. Francisco, “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”, JOURNAL OF CHEMICAL PHYSICS, vol. 131, 2009, pp. 134313.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
A.B. Rozhenko and V.V. Trachevsky, “Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 184, 2009, pp. 1386-1405.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
C. Schäfer, A.B. Rozhenko, and J. Mattay, “Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution”, Photochemical & Photobiological Sciences, vol. 8, 2009, pp. 1187-1194.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
J.S. Francisco and W. Eisfeld, “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 113, 2009, pp. 7593-7600.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
T. Hammer, et al., “Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde”, JOURNAL OF CHEMICAL PHYSICS, vol. 131, 2009, pp. 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
S. Andersson, et al., “Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate”, Journal of Physical Chemistry A, vol. 113, 2009, pp. 4468-4478.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
U. Manthe, “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”, Journal of Chemical Physics, vol. 130, 2009, pp. 054109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
B. Schnatwinkel, et al., “Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations”, Tetrahedron, vol. 65, 2009, pp. 2711-2715.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
M. Letzel, et al., “A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene”, Journal of Mass Spectrometry, vol. 43, 2008, pp. 1553-1564.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
C.R. Evenhuis and U. Manthe, “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, vol. 129, 2008, : 24104.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
I. Stoll, et al., “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”, Chemistry. A European Journal, vol. 14, 2008, pp. 1155-1163.
PUB | DOI | WoS | PubMed | Europe PMC
 

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