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404 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
Siemeling, U., Scheppelmann, I., Neumann, B., Stammler, H.-G. & Schoeller, W. (2004). Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one. ORGANOMETALLICS, 23(4), 626-628. AMER CHEMICAL SOC. doi:10.1021/om030615f.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Scott, T.C., Aubert-Frecon, M., Hadinger, G., Andrae, D., Grotendorst, J. & Morgan, J.D. (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. IOP PUBLISHING LTD. doi:10.1088/0953-4075/37/22/005.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi, P., Mix, A., Rummel, B., Schoeller, W., Neumann, B. & Stammler, H.-G. (2004). The (Me5C5)Si+ cation: A stable derivative of HSi+. SCIENCE, 305(5685), 849-851. AMER ASSOC ADVANCEMENT SCIENCE. doi:10.1126/science.1099879.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko, A.B., Povolotskii, M.I. & Schoeller, W. (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. MAIK NAUKA/INTERPERIODICA. doi:10.1023/B:RUGC.0000031848.63647.5f.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott, T.C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J.D. & Glasser, M.L. (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. SPRINGER. doi:10.1007/s00200-004-0156-6.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel, M., Decker, B., Rozhenko, A.B., Schoeller, W. & Mattay, J. (2004). Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(31), 9669-9674. AMER CHEMICAL SOC. doi:10.1021/ja049128x.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz, D., Amii, H., Gornitzka, H., Schoeller, W., Bourissou, D. & Bertrand, G. (2004). alpha-bond stretching: A static approach for dynamic process. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43(5), 585-587. WILEY-V C H VERLAG GMBH. doi:10.1002/anie.200352944.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Schoeller, W. (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. AMER CHEMICAL SOC.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu, A., Rudzevich, V.L., Romanenko, V.D., Mari, A., Schoeller, W., Bourissou, D. & 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. AMER CHEMICAL SOC. doi:10.1021/ic049152b.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez, A., Tham, F.S., Schoeller, W. & Bertrand, G. (2004). Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43(37), 4876-4880. WILEY-V C H VERLAG GMBH. doi:10.1002/anie.200460473.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu, T., Werner, H.J. & Manthe, U. (2004). First-principles theory for the H+CH4 -> H2+CH3 reaction. Science, 306(5705), 2227-2229. American Association for the Advancement of Science (AAAS). doi:10.1126/science.1104085.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto, M.D., Viel, A. & Manthe, U. (2004). The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics, 121(19), 9207-9210. AIP Publishing. doi:10.1063/1.1814356.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
Schoeller, W. & 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. AMER CHEMICAL SOC. doi:10.1021/ic030234u.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo, V., Mafhouz, J., Canac, Y., Donnadieu, B., Schoeller, W. & Bertrand, G. (2004). Synthesis, reactivity, and ligand properties of a stable alkyl carbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(28), 8670-8671. AMER CHEMICAL SOC. doi:10.1021/ja047503f.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
Manthe, U., Capecchi, G. & 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. Royal Society of Chemistry (RSC). doi:10.1039/B409587A.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
van Harrevelt, R. & Manthe, U. (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. AIP Publishing. doi:10.1063/1.1782811.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
van Harrevelt, R. & Manthe, U. (2004). Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics, 121(8), 3829-3835. AIP Publishing. doi:10.1063/1.1775785.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
Bruder, A. (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, W. & Morokuma, K. (2003). Theoretical study of the potential stability of the peroxo nitrate radical. JOURNAL OF CHEMICAL PHYSICS, 119(9), 4682-4688. AIP Publishing. doi:10.1063/1.1594712.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel, A., Krawczyk, R.P., Manthe, U. & Domcke, W. (2003). The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 42(29), 3434-3436. Wiley. doi:10.1002/anie.200351193.
PUB | DOI | WoS | PubMed | Europe PMC
 

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