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400 Publikationen

2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma, J. & Manthe, U. (2017). Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 146(21): 214117. Amer Inst Physics. doi:10.1063/1.4984593.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink, N. & Eisfeld, W. (2017). An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method. JOURNAL OF CHEMICAL PHYSICS, 146(14): 144110. Amer Inst Physics. doi:10.1063/1.4979949.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, W. & Viel, A. (2017). Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS, 146(3): 034303. Amer Inst Physics. doi:10.1063/1.4973983.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao, B. & Manthe, U. (2017). A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 147(14): 144104. Amer Inst Physics. doi:10.1063/1.5003226.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
Wittenbrink, N., Venghaus, F., Williams, D. & Eisfeld, W. (2016). A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz. JOURNAL OF CHEMICAL PHYSICS, 145(18): 184108. Amer Inst Physics. doi:10.1063/1.4967258.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Venghaus, F. & Eisfeld, W. (2016). Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 144(11): 114110. Amer Inst Physics. doi:10.1063/1.4943869.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Schaepers, D. & Manthe, U. (2016). Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A, 120(19), 3186-3195. Amer Chemical Soc. doi:10.1021/acs.jpca.5b11694.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
Manthe, U. & Ellerbrock, R. (2016). S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 144(20): 204119. Amer Inst Physics. doi:10.1063/1.4952478.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz, V., Goddard, B.D. & Manthe, U. (2016). Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS, 144(22): 224109. Amer Inst Physics. doi:10.1063/1.4953577.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Frey, G.D., Schoeller, W., Herdtweck, E. & Herrmann, W.A. (2016). Catalyst deactivation through "Oxo-assembling". JOURNAL OF ORGANOMETALLIC CHEMISTRY, 810, 46-50. Elsevier Science SA. doi:10.1016/j.jorganchem.2016.03.011.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Weike, T. & Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS, 144(10): 104108. Amer Inst Physics. doi:10.1063/1.4943116.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Qi, J., Song, H., Yang, M., Palma, J., Manthe, U. & Guo, H. (2016). Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS, 144(17): 171101. Amer Inst Physics. doi:10.1063/1.4948547.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
Welsch, R. & Manthe, U. (2015). Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES. The Journal of Chemical Physics, 142(6): 064309. American Institute Of Physics. doi:10.1063/1.4906825.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
Palma, J. & Manthe, U. (2015). A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A, 119(50), 12209-12217. Amer Chemical Soc. doi:10.1021/acs.jpca.5b06184.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Wodraszka, R. & Manthe, U. (2015). Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters, 6(21), 4229-4232. Amer Chemical Soc. doi:10.1021/acs.jpclett.5b01869.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Welsch, R. & Manthe, U. (2015). Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters, 6(3), 338-342. American Chemical Society. doi:10.1021/jz502525p.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
Manthe, U. (2015). The multi-configurational time-dependent Hartree approach revisited. The Journal of Chemical Physics, 142(24), 244109. American Institute Of Physics. doi:10.1063/1.4922889.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
Eisfeld, W., Vieuxmaire, O. & Viel, A. (2014). Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3. The Journal of Chemical Physics, 140(22). AIP Publishing. doi:10.1063/1.4879655.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Manthe, U. & Welsch, R. (2014). Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics, 140(24). AIP Publishing. doi:10.1063/1.4884716.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch, R. & Manthe, U. (2014). The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction. The Journal of Chemical Physics, 141(17). AIP Publishing. doi:10.1063/1.4900735.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Westermann, T., Kim, J.B., Weichman, M.L., Hock, C., Yacovitch, T.I., Palma, J., Neumark, D.M. & Manthe, U. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), 1122-1126. Wiley-Blackwell. doi:10.1002/anie.201307822.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller, W. & Frey, G.D. (2014). White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism. Inorganic Chemistry, 53(10), 4840-4846. American Chemical Society (ACS). doi:10.1021/ic402649b.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey, G.D., Schoeller, W. & Herdtweck, E. (2014). Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B, 69(7), 839-843. Walter de Gruyter GmbH. doi:10.5560/ZNB.2014-4064.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch, R. & Manthe, U. (2014). Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics, 141(5). AIP Publishing. doi:10.1063/1.4891917.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko, A.B., Schoeller, W. & Leszczynski, J. (2014). On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study. The Journal of Physical Chemistry A, 118(8), 1479-1488. American Chemical Society (ACS). doi:10.1021/jp408778x.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko, A.B., Schoeller, W., Letzel, M.C., Decker, B. & Mattay, J. (2013). Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation. New Journal Of Chemistry, 37(2), 356-365. Royal Society of Chemistry (RSC). doi:10.1039/c2nj40670e.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller, W. & Frey, G.D. (2013). On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry, 744, 172-177. Elsevier BV. doi:10.1016/j.jorganchem.2013.06.031.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch, R. & Manthe, U. (2013). Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics, 138(16), 164118. AIP Publishing. doi:10.1063/1.4802059.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch, V. & Andrae, D. (2013). Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states. The European Physical Journal D, 67(7). Springer Science + Business Media. doi:10.1140/epjd/e2013-40191-5.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka, R. & Manthe, U. (2013). Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A, 117(32), 7246-7255. American Chemical Society (ACS). doi:10.1021/jp401129t.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann, T., Eisfeld, W. & Manthe, U. (2013). Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment. The Journal of Chemical Physics, 139(1), 014309. AIP Publishing. doi:10.1063/1.4812251.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink, N., Ndome, H. & Eisfeld, W. (2013). Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation. The Journal Of Physical Chemistry A, 117(32), 7408-7420. American Chemical Society (ACS). doi:10.1021/jp401438x.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann, T. & Manthe, U. (2012). Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics, 137(22), 22A509. AIP Publishing. doi:10.1063/1.4733676.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka, R., Palma, J. & Manthe, U. (2012). Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A, 116(46), 11249-11259. American Chemical Society (ACS). doi:10.1021/jp3052642.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch, R. & Manthe, U. (2012). Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics, 137(24), 244106. AIP Publishing. doi:10.1063/1.4772585.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma, J. & Manthe, U. (2012). A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics, 137(4), 044306. AIP Publishing. doi:10.1063/1.4737382.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann, T. & Manthe, U. (2012). First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics, 136(20), 204116. AIP Publishing. doi:10.1063/1.4720567.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, H. & Eisfeld, W. (2012). Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics, 137(6), 064101. AIP Publishing. doi:10.1063/1.4740248.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer, T. & Manthe, U. (2011). Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics, 134(22), 224305. AIP Publishing. doi:10.1063/1.3598110.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Evenhuis, C.R. & Manthe, U. (2011). Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A, 115(23), 5992-6001. American Chemical Society (ACS). doi:10.1021/jp1103998.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Marchenko, A., Koidan, H., Hurieva, A., Merkulov, A., Pinchuk, A., Yurchenko, A., Rozhenko, A.B., Jones, P.G., Thoennessen, H. & Kostyuk, A. (2011). Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes. Tetrahedron, 67(40), 7748-7758. Elsevier BV. doi:10.1016/j.tet.2011.08.007.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Bringmann, S., Brodbeck, R., Hartmann, R., Schäfer, C. & Mattay, J. (2011). Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features. Organic & Biomolecular Chemistry, 9(21), 7491-7499. doi:10.1039/C1OB06030A.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Manthe, U. (2011). Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept. Molecular Physics, 109(11), 1415-1426. Informa UK Limited. doi:10.1080/00268976.2011.564594.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Eisfeld, W. (2011). Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-. The Journal of Chemical Physics, 134(5), 054303. AIP Publishing. doi:10.1063/1.3544213.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Turcheniuk, K.V., Rozhenko, A.B. & Shevchenko, I.V. (2011). Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane. European Journal of Inorganic Chemistry, 2011(11), 1762-1767. Wiley-Blackwell. doi:10.1002/ejic.201001192.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch, V. & Andrae, D. (2011). Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry, 111(4), 891-903. Wiley-Blackwell. doi:10.1002/qua.22911.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Michelswirth, M., Räkers, M., Schnatwinkel, B., Brodbeck, R., Mattay, J., Neumann, M. & Heinzmann, U. (2011). Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation. Chem. Phys. Chem., 12(4), 785-789. Wiley-Blackwell. doi:10.1002/cphc.201000719.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Schoeller, W. (2011). Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid. Inorganic Chemistry, 50(6), 2629-2633. American Chemical Society (ACS). doi:10.1021/ic102525b.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller, W. (2011). Computational Insight into the Rh-Mediated Activation of White Phosphorus. Inorganic Chemistry, 50(1), 22-29. American Chemical Society (ACS). doi:10.1021/ic100803m.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Schoeller, W. (2010). Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS, 127(3), 223-229. Springer Science + Business Media. doi:10.1007/s00214-010-0750-6.
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