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400 Publikationen

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: 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: 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: 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: 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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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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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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