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404 Publikationen

2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
Turki, M, and Eisfeld, Wolfgang. “Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3)”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7.8 (2005): 1700-1707.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024
Eisfeld, Wolfgang. “Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7.5 (2005): 832-839.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211
Eisfeld, Wolfgang. “Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7.23 (2005): 3924-3932.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
Eisfeld, Wolfgang, and Viel, A. “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”. JOURNAL OF CHEMICAL PHYSICS 122.20 (2005): 204317.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
van Harrevelt, R., Honkala, K., Norskov, J. K., and Manthe, Uwe. “The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations”. Journal of Chemical Physics 122.23 (2005): 234702.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Canac, Y, Conejero, S, Donnadieu, B, Schoeller, Wolfgang, and Bertrand, G. “Persistent (amino)(silyl)carbenes”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127.20 (2005): 7312-7313.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Bowman, J, Manthe, Uwe, and Zhang, DH. “Reaction dynamics in the gas phase - Preface”. CHEMICAL PHYSICS 308.3 (2005): 199-200.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Huarte-Larranaga, F, and Manthe, Uwe. “Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach”. JOURNAL OF CHEMICAL PHYSICS 123.20 (2005): 204114.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
Kato, T, Gornitzka, H, Schoeller, Wolfgang, Baceiredo, A, and Bertrand, G. “Dimerization of a cyclo-1 sigma(4),3 sigma(2) 4 sigma(2)- triphosphapentadienyl radical: Evidence for phosphorus-phosphorus odd-electron bonds”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44.34 (2005): 5497-5500.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
Koch, V, and Andrae, Dirk. “Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms”. THEORETICAL CHEMISTRY ACCOUNTS 114.4-5 (2005): 380-386.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
van Harrevelt, R., and Manthe, Uwe. “Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations”. JOURNAL OF CHEMICAL PHYSICS 123.6 (2005): 64106.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
Schoeller, Wolfgang, Schroeder, D, and Rozhenko, AB. “On the ligand properties of the P- versus the N-heterocyclic carbene for a Grubbs catalyst in olefin metathesis”. JOURNAL OF ORGANOMETALLIC CHEMISTRY 690.24-25 (2005): 6079-6088.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
van Harrevelt, R., and Manthe, Uwe. “Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations”. Journal of Chemical Physics 123.12 (2005): 124706.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
Martin, D, Baceiredo, A, Gornitzka, H, Schoeller, Wolfgang, and Bertrand, G. “A stable P-heterocyclic carbene”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44.11 (2005): 1700-1703.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
Rozhenko, Alexander B., Schoeller, Wolfgang, Letzel, Matthias, Decker, Björn, Agena, Ceno, and Mattay, Jochen. “Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory”. Journal of Molecular Structure: THEOCHEM 732.1-3 (2005): 7-20.
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2004 | Bielefelder E-Dissertation | PUB-ID: 2305962 OA
Tönsing, Thorsten. Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels. Bielefeld (Germany): Bielefeld University, 2004.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027
Eisfeld, Wolfgang. “Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)”. JOURNAL OF CHEMICAL PHYSICS 120.13 (2004): 6056-6063.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
Neumann, S, Eisfeld, Wolfgang, Sobolewski, A, and Domcke, W. “Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6.23 (2004): 5297-5303.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030
Viel, A, and Eisfeld, Wolfgang. “Effects of higher order Jahn-Teller coupling on the nuclear dynamics”. JOURNAL OF CHEMICAL PHYSICS 120.10 (2004): 4603-4613.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Viel, A, Krawczyk, RP, Manthe, Uwe, and Domcke, W. “Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation”. JOURNAL OF CHEMICAL PHYSICS 120.23 (2004): 11000-11010.
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