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404 Publikationen

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

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