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400 Publikationen

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.
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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, 2017, 146, : 034303.
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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, 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.
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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, 2016, 144, : 204119.
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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, 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: 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: 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: 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.
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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.
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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, 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.
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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.
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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, 2014, 53, 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, 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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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, 2013, 67.
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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, 2013, 117, 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, 2013, 139, 014309.
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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, 2013, 117, 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, 2012, 137, 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, 2012, 116, 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, 2012, 137, 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, 2012, 137, 044306.
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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, 2012, 136, 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, 2012, 137, 064101.
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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, 2011, 134, 224305.
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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, 2011, 115, 5992-6001.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
A. Marchenko, H. Koidan, A. Hurieva, A. Merkulov, A. Pinchuk, A. Yurchenko, A. B. Rozhenko, P. G. Jones, H. Thoennessen, and A. Kostyuk, “Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes”, Tetrahedron, 2011, 67, 7748-7758.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
S. Bringmann, R. Brodbeck, R. Hartmann, C. Schäfer, and J. Mattay, “Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features”, Organic & Biomolecular Chemistry, 2011, 9, 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, 2011, 109, 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, 2011, 134, 054303.
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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, 2011, 2011, 1762-1767.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
V. Koch, and D. Andrae, “Static Electric Dipole Polarizabilities for Isoelectronic Sequences”, International Journal of Quantum Chemistry, 2011, 111, 891-903.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
M. Michelswirth, M. Räkers, B. Schnatwinkel, R. Brodbeck, J. Mattay, M. Neumann, and U. Heinzmann, “Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation”, Chem. Phys. Chem., 2011, 12, 785-789.
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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, 2011, 50, 2629-2633.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
W. Schoeller, “Computational Insight into the Rh-Mediated Activation of White Phosphorus”, Inorganic Chemistry, 2011, 50, 22-29.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2010, 127, 223-229.
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