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404 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
Siemeling, U, Scheppelmann, I, Neumann, B, Stammler, Hans-Georg, and Schoeller, Wolfgang. 2004. “Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one”. ORGANOMETALLICS 23 (4): 626-628.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Scott, TC, Aubert-Frecon, M, Hadinger, G, Andrae, Dirk, Grotendorst, J, and Morgan, JD. 2004. “Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method”. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37 (22): 4451-4469.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi, Peter, Mix, Andreas, Rummel, B, Schoeller, Wolfgang, Neumann, B, and Stammler, Hans-Georg. 2004. “The (Me5C5)Si+ cation: A stable derivative of HSi+”. SCIENCE 305 (5685): 849-851.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko, AB, Povolotskii, MI, and Schoeller, Wolfgang. 2004. “Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them”. RUSSIAN JOURNAL OF GENERAL CHEMISTRY 74 (4): 500-514.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott, TC, Aubert-Frecon, M, Andrae, Dirk, Grotendorst, J, Morgan, JD, and Glasser, ML. 2004. “Exchange energy for two-active-electron diatomic systems within the surface integral method”. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15 (2): 101-128.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel, Matthias, Decker, B, Rozhenko, AB, Schoeller, Wolfgang, and Mattay, Jochen. 2004. “Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (31): 9669-9674.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz, D, Amii, H, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2004. “alpha-bond stretching: A static approach for dynamic process”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (5): 585-587.
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2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Schoeller, Wolfgang. 2004. “Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.”, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 227: 021-COMP.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu, A, Rudzevich, VL, Romanenko, VD, Mari, A, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2004. “Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group”. INORGANIC CHEMISTRY 43 (21): 6546-6548.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez, A, Tham, FS, Schoeller, Wolfgang, and Bertrand, G. 2004. “Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (37): 4876-4880.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu, T, Werner, HJ, and Manthe, Uwe. 2004. “First-principles theory for the H+CH4 -> H2+CH3 reaction”. Science 306 (5705): 2227-2229.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto, M. D., Viel, A., and Manthe, Uwe. 2004. “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”. Journal of Chemical Physics 121 (19): 9207-9210.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
Schoeller, Wolfgang, and Eisner, D. 2004. “The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study”. INORGANIC CHEMISTRY 43 (8): 2585-2589.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo, V, Mafhouz, J, Canac, Y, Donnadieu, B, Schoeller, Wolfgang, and Bertrand, G. 2004. “Synthesis, reactivity, and ligand properties of a stable alkyl carbene”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (28): 8670-8671.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
Manthe, Uwe, Capecchi, G., and Werner, H. J. 2004. “The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6 (21): 5026-5030.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
van Harrevelt, R., and Manthe, Uwe. 2004. “Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 121 (12): 5623-5628.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
van Harrevelt, R., and Manthe, Uwe. 2004. “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”. Journal of Chemical Physics 121 (8): 3829-3835.
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2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
Bruder, Andreas. 2003. SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D. Bielefeld (Germany): Bielefeld University.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
Eisfeld, Wolfgang, and Morokuma, K. 2003. “Theoretical study of the potential stability of the peroxo nitrate radical”. JOURNAL OF CHEMICAL PHYSICS 119 (9): 4682-4688.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel, A, Krawczyk, RP, Manthe, Uwe, and Domcke, W. 2003. “The sudden-polarization effect and its role in the ultrafast photochemistry of ethene”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42 (29): 3434-3436.
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