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404 Publikationen

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

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