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402 Publikationen

2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Manthe, Uwe. “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”. JOURNAL OF PHYSICS-CONDENSED MATTER 29.25 (2017): 253001.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
Ellerbrock, Roman, and Manthe, Uwe. “H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces”. CHEMICAL PHYSICS 482 (2017): 106-112.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma, Juliana, and Manthe, Uwe. “Non-adiabatic effects in F + CHD3 reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 146.21 (2017): 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink, Nils, and Eisfeld, Wolfgang. “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”. JOURNAL OF CHEMICAL PHYSICS 146.14 (2017): 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, Wolfgang, and Viel, Alexandra. “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”. JOURNAL OF CHEMICAL PHYSICS 146.3 (2017): 034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao, Bin, and Manthe, Uwe. “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 147.14 (2017): 144104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
Wittenbrink, Nils, Venghaus, Florian, Williams, David, and Eisfeld, Wolfgang. “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”. JOURNAL OF CHEMICAL PHYSICS 145.18 (2016): 184108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Venghaus, Florian, and Eisfeld, Wolfgang. “Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 144.11 (2016): 114110.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Schaepers, Daniela, and Manthe, Uwe. “Quasi -Bound States of the F center dot CH4 Complex”. JOURNAL OF PHYSICAL CHEMISTRY A 120.19 (2016): 3186-3195.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
Manthe, Uwe, and Ellerbrock, Roman. “S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 144.20 (2016): 204119.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz, V., Goddard, B. D., and Manthe, Uwe. “Wave packet dynamics in the optimal superadiabatic approximation”. JOURNAL OF CHEMICAL PHYSICS 144.22 (2016): 224109.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Frey, Guido D., Schoeller, Wolfgang, Herdtweck, Eberhardt, and Herrmann, Wolfgang A. “Catalyst deactivation through "Oxo-assembling"”. JOURNAL OF ORGANOMETALLIC CHEMISTRY 810 (2016): 46-50.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Weike, Thomas, and Eisfeld, Wolfgang. “Development of multi-mode diabatic spin-orbit models at arbitrary order”. JOURNAL OF CHEMICAL PHYSICS 144.10 (2016): 104108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, and Guo, Hua. “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”. JOURNAL OF CHEMICAL PHYSICS 144.17 (2016): 171101.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
Welsch, Ralph, and Manthe, Uwe. “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 (2015): 064309.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Wodraszka, Robert, and Manthe, Uwe. “Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule”. Journal of Physical Chemistry Letters 6.21 (2015): 4229-4232.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
Palma, Juliana, and Manthe, Uwe. “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 (2015): 12209-12217.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Welsch, Ralph, and Manthe, Uwe. “Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering”. The Journal of Physical Chemistry Letters 6.3 (2015): 338-342.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
Manthe, Uwe. “The multi-configurational time-dependent Hartree approach revisited”. The Journal of Chemical Physics 142.24 (2015): 244109.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
Eisfeld, Wolfgang, Vieuxmaire, Olivier, and Viel, Alexandra. “Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3”. The Journal of Chemical Physics 140.22 (2014).
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Manthe, Uwe, and Welsch, Ralph. “Correlation functions for fully or partially state-resolved reactive scattering calculations”. The Journal of Chemical Physics 140.24 (2014).
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch, Ralph, and Manthe, Uwe. “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 (2014).
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Westermann, Till, Kim, Jongjin B., Weichman, Marissa L., Hock, Christian, Yacovitch, Tara I., Palma, Juliana, Neumark, Daniel M., and Manthe, Uwe. “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”. Angewandte Chemie International Edition 53.4 (2014): 1122-1126.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller, Wolfgang, and Frey, Guido D. “White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism”. Inorganic Chemistry 53.10 (2014): 4840-4846.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey, Guido D., Schoeller, Wolfgang, and Herdtweck, Eberhardt. “Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole”. Zeitschrift für Naturforschung B 69.7 (2014): 839-843.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch, Ralph, and Manthe, Uwe. “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 (2014).
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko, Alexander B., Schoeller, Wolfgang, and Leszczynski, Jerzy. “On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study”. The Journal of Physical Chemistry A 118.8 (2014): 1479-1488.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko, Alexander B., Schoeller, Wolfgang, Letzel, Matthias C., Decker, Bjoern, and Mattay, Jochen. “Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation”. New Journal Of Chemistry 37.2 (2013): 356-365.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller, Wolfgang, and Frey, Guido D. “On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation”. Journal Of Organometallic Chemistry 744 (2013): 172-177.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch, Ralph, and Manthe, Uwe. “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 (2013): 164118.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch, Volker, and Andrae, Dirk. “Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states”. The European Physical Journal D 67.7 (2013).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka, Robert, and Manthe, Uwe. “Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates”. The Journal Of Physical Chemistry A 117.32 (2013): 7246-7255.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann, Till, Eisfeld, Wolfgang, and Manthe, Uwe. “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 (2013): 014309.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink, Nils, Ndome, Hameth, and Eisfeld, Wolfgang. “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 (2013): 7408-7420.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann, Till, and Manthe, Uwe. “Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine”. The Journal Of Chemical Physics 137.22 (2012): 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka, Robert, Palma, Juliana, and Manthe, Uwe. “Vibrational Dynamics of the CH4 center dot F(-)Complex”. The Journal Of Physical Chemistry A 116.46 (2012): 11249-11259.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch, Ralph, and Manthe, Uwe. “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 (2012): 244106.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma, Juliana, and Manthe, Uwe. “A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-”. The Journal of Chemical Physics 137.4 (2012): 044306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann, Till, and Manthe, Uwe. “First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy”. The Journal of Chemical Physics 136.20 (2012): 204116.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, Hameth, and Eisfeld, Wolfgang. “Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation”. The Journal of Chemical Physics 137.6 (2012): 064101.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer, Thorsten, and Manthe, Uwe. “Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations”. The Journal of Chemical Physics 134.22 (2011): 224305.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Evenhuis, Christian R., and Manthe, Uwe. “Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study”. The Journal of Physical Chemistry A 115.23 (2011): 5992-6001.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Marchenko, Anatolyi, Koidan, Heorgii, Hurieva, Anastasiya, Merkulov, Anatolyi, Pinchuk, Aleksandr, Yurchenko, Aleksandr, Rozhenko, Alexander B., Jones, Peter G., Thoennessen, Holger, and Kostyuk, Aleksandr. “Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes”. Tetrahedron 67.40 (2011): 7748-7758.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Bringmann, Sebastian, Brodbeck, Ralf, Hartmann, Ramona, Schäfer, Christian, and Mattay, Jochen. “Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features”. Organic & Biomolecular Chemistry 9.21 (2011): 7491-7499.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Manthe, Uwe. “Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept”. Molecular Physics 109.11 (2011): 1415-1426.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Eisfeld, Wolfgang. “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 (2011): 054303.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Turcheniuk, Kostiantyn V., Rozhenko, Alexander B., and Shevchenko, Igor V. “Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane”. European Journal of Inorganic Chemistry 2011.11 (2011): 1762-1767.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch, Volker, and Andrae, Dirk. “Static Electric Dipole Polarizabilities for Isoelectronic Sequences”. International Journal of Quantum Chemistry 111.4 (2011): 891-903.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Michelswirth, Martin, Räkers, Michael, Schnatwinkel, Björn, Brodbeck, Ralf, Mattay, Jochen, Neumann, Manfred, and Heinzmann, Ulrich. “Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation”. Chem. Phys. Chem. 12.4 (2011): 785-789.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller, Wolfgang. “Computational Insight into the Rh-Mediated Activation of White Phosphorus”. Inorganic Chemistry 50.1 (2011): 22-29.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Schoeller, Wolfgang. “Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid”. Inorganic Chemistry 50.6 (2011): 2629-2633.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Schoeller, Wolfgang. “Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects”. THEORETICAL CHEMISTRY ACCOUNTS 127.3 (2010): 223-229.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
Schiffel, Gerd, and Manthe, Uwe. “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 (2010): 174124.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Schiffel, Gerd, Manthe, Uwe, and Nyman, Gunnar. “Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface”. JOURNAL OF PHYSICAL CHEMISTRY A 114.36 (2010): 9617-9622.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Pustovit, Yuriy M., Alekseenko, Anatoliy N., Volkov, Nikolai D., Fedorchuk, Mykhailo Yu, and Rozhenko, Alexander B. “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 (2010): 254-260.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
Schiffel, Gerd, and Manthe, Uwe. “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 (2010): 084103.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Tarasevych, Arkadii, Shevchenko, Igor, Rozhenko, Alexander B., and Roeschenthaler, Gerd-Volker. “Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2010.10 (2010): 1552-1558.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Timoshenko, Vadim M., Siry, Sergiy A., Rozhenko, Alexander B., and Shermolovich, Yuriy G. “Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates”. JOURNAL OF FLUORINE CHEMISTRY 131.2 (2010): 172-183.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Schiffel, Gerd, and Manthe, Uwe. “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 (2010): 191101.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
Schoeller, Wolfgang. “van der Waals interactions in sterically crowded disilenes”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 957.1-3 (2010): 66-71.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
Schiffel, Gerd, and Manthe, Uwe. “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 (2010): 118-125.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Jutzi, Peter, Leszczynska, Kinga, Mix, Andreas, Neumann, Beate, Rummel, Britta, Schoeller, Wolfgang, and Stammler, Hans-Georg. “Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5”. ORGANOMETALLICS 29.21 (2010): 4759-4761.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
Stoll, Ion, Brodbeck, Ralf, Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. “Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation”. CRYSTENGCOMM 11.2 (2009): 306-317.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
Jutzi, Peter, Leszczynska, Kinga, Mix, Andreas, Neumann, Beate, Schoeller, Wolfgang, and Stammler, Hans-Georg. “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 (2009): 1985-1987.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
Jutzi, Peter, Leszczynska, Kinga, Neumann, Beate, Schoeller, Wolfgang, and Stammler, Hans-Georg. “[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48.14 (2009): 2596-2599.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Schoeller, Wolfgang. “Autocatalytic degradation of white phosphorus with silylenes”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11.26 (2009): 5273-5280.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Rozhenko, A. B., Schoeller, Wolfgang, Kozel, V. N., Pashinnik, V. E., and Shermolovich, Yu. G. “Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds”. MAGNETIC RESONANCE IN CHEMISTRY 47.9 (2009): 791-800.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Jutzi, Peter, Mix, Andreas, Neumann, Beate, Rummel, Britta, Schoeller, Wolfgang, Stammler, Hans-Georg, and Rozhenko, A. B. “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 (2009): 12137-12143.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Eisfeld, Wolfgang, and Francisco, Joseph S. “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”. JOURNAL OF CHEMICAL PHYSICS 131.13 (2009): 134313.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Rozhenko, Alexander B., and Trachevsky, Vladimir V. “Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 184.6 (2009): 1386-1405.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Schäfer, Christian, Rozhenko, Alexander B., and Mattay, Jochen. “Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution”. Photochemical & Photobiological Sciences 8.8 (2009): 1187-1194.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Francisco, Joseph S., and Eisfeld, Wolfgang. “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”. JOURNAL OF PHYSICAL CHEMISTRY A 113.26 (2009): 7593-7600.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Hammer, Thorsten, Coutinho-Neto, Mauricio D., Viel, Alexandra, and Manthe, Uwe. “Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde”. JOURNAL OF CHEMICAL PHYSICS 131.22 (2009): 224109.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Andersson, Stefan, Nyman, Gunnar, Arnaldsson, Andri, Manthe, Uwe, and Jonsson, Hannes. “Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate”. Journal of Physical Chemistry A 113.16 (2009): 4468-4478.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
Manthe, Uwe. “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 130.5 (2009): 054109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
Schnatwinkel, Björn, Rekharsky, Mikhail V., Brodbeck, Ralf, Borovkov, Victor V., Inoue, Yoshihisa, and Mattay, Jochen. “Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations”. Tetrahedron 65.13 (2009): 2711-2715.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
Letzel, Matthias, Schäfer, Christian, Novara, Francesca R., Speranza, Maurizio, Rozhenko, Alexander B., Schoeller, Wolfgang, and Mattay, Jochen. “A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene”. Journal of Mass Spectrometry 43.11 (2008): 1553-1564.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Evenhuis, Christian R., and Manthe, Uwe. “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 129.2 (2008): 024104.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
Stoll, Ion, Eberhard, Jens, Brodbeck, Ralf, Eisfeld, Wolfgang, and Mattay, Jochen. “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”. Chemistry. A European Journal 14.4 (2008): 1155-1163.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
Eisfeld, Wolfgang, and Francisco, Joseph S. “Excited states and photodissociation of hydroxymethyl hydroperoxide”. JOURNAL OF CHEMICAL PHYSICS 128.17 (2008): 174304.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Pirozhenko, V. V., Rozhenko, A. B., Avdeenko, A. P., Konovalova, S. A., and Santalova, A. A. “Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations”. MAGNETIC RESONANCE IN CHEMISTRY 46.9 (2008): 811-817.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
Stoll, Ion, Brodbeck, Ralf, Wiegmann, Sebastian, Eberhard, Jens, Kerruth, Silke, Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. “New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State”. European Journal of Organic Chemistry 2008.31 (2008): 5231-5238.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
Brodbeck, Ralf, Tönsing, Thorsten, Andrae, Dirk, and Volkmer, Dirk. “Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution”. JOURNAL OF PHYSICAL CHEMISTRY B 112.16 (2008): 5153-5162.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
Faraji, Shirin, Koeppel, Horst, Eisfeld, Wolfgang, and Mahapatra, Susanta. “Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3”. CHEMICAL PHYSICS 347.1-3 (2008): 110-119.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Stoll, Ion, Mix, Andreas, Rozhenko, Alexander B., Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. “Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines”. Tetrahedron 64.17 (2008): 3813-3825.
PUB | DOI | WoS
 
2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648
Eisfeld, Wolfgang. “PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3”. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235 (2008): 74-PHYS.
PUB | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Schoeller, Wolfgang, Frey, Guido D., and Bertrand, Guy. “Tuning the nucleophilicity in cyclopropenylidenes”. CHEMISTRY-A EUROPEAN JOURNAL 14.15 (2008): 4711-4718.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
Schröder, Tobias, Brodbeck, Ralf, Letzel, Matthias, Mix, Andreas, Schnatwinkel, Bjoern, Tonigold, Markus, Volkmer, Dirk, and Mattay, Jochen. “A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits”. TETRAHEDRON LETTERS 49.41 (2008): 5939-5942.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
Manthe, Uwe. “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”. JOURNAL OF CHEMICAL PHYSICS 128.6 (2008): 064108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Viel, Alexandra, Eisfeld, Wolfgang, Evenhuis, Christian R., and Manthe, Uwe. “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”. Chemical Physics 347.1-3 (2008): 331-339.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
Manthe, Uwe. “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 128.16 (2008): 164116.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Evenhuis, Chris, Nyman, Gunnar, and Manthe, Uwe. “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”. Journal of Chemical Physics 127.14 (2007): 144302.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Nyman, Gunnar, van Harrevelt, Rob, and Manthe, Uwe. “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”. JOURNAL OF PHYSICAL CHEMISTRY A 111.41 (2007): 10331-10337.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
Schmidt, Andreas, Habeck, Tobias, Snovydovych, Bohdan, and Eisfeld, Wolfgang. “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”. ORGANIC LETTERS 9.18 (2007): 3515-3518.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
Vignolle, Joan, Gornitzka, Heinz, Maron, Laurent, Schoeller, Wolfgang, Bourissou, Didier, and Bertrand, Guy. “Transient palladadiphosphanylcarbenes: Singlet carbenes with an "inverse" electronic configuration (p(pi)(2) instead of sigma(2)) and unusual transannular metal-carbene interactions (pi(C -> Pd) donation and sigma(Pd -> C) back-donation)”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129.4 (2007): 978-985.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
Rodik, R., Rozhenko, A. B., Boyko, V., Pirozhenko, V. V., Danylyuk, O., Suwinska, K., Lipkowski, J., and Kalchenko, V. “Calix[4]arenequinazolinones. Synthesis and structure”. TETRAHEDRON 63.46 (2007): 11451-11457.
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Mueller, Astrid M., Avlasevich, Yuri S., Schoeller, Wolfgang, Muellen, Klaus, and Bardeen, Christopher J. “Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129.46 (2007): 14240-14250.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
Zhou, Jia, Garand, Etienne, Eisfeld, Wolfgang, and Neumark, Daniel M. “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”. JOURNAL OF CHEMICAL PHYSICS 127.3 (2007): 034304.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765
Mahapatra, Susanta, Eisfeld, Wolfgang, and Koeppel, Horst. “Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)”. CHEMICAL PHYSICS LETTERS 441.1-3 (2007): 7-15.
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Huarte-Larranaga, Fermin, and Manthe, Uwe. “Thermal rate constants for polyatomic reactions: First principles quantum theory”. ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221.2 (2007): 171-213.
PUB | DOI | WoS
 

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