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404 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
Siemeling, U., et al., 2004. Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one. ORGANOMETALLICS, 23(4), p 626-628.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Scott, T.C., et al., 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), p 4451-4469.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi, P., et al., 2004. The (Me5C5)Si+ cation: A stable derivative of HSi+. SCIENCE, 305(5685), p 849-851.
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), p 500-514.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott, T.C., et al., 2004. Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 15(2), p 101-128.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel, M., et al., 2004. Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(31), p 9669-9674.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz, D., et al., 2004. alpha-bond stretching: A static approach for dynamic process. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43(5), p 585-587.
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.
PUB | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu, A., et al., 2004. Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group. INORGANIC CHEMISTRY, 43(21), p 6546-6548.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez, A., et al., 2004. Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43(37), p 4876-4880.
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), p 2227-2229.
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), p 9207-9210.
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), p 2585-2589.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo, V., et al., 2004. Synthesis, reactivity, and ligand properties of a stable alkyl carbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(28), p 8670-8671.
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), p 5026-5030.
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), p 5623-5628.
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), p 3829-3835.
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.
PUB | PDF
 
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), p 4682-4688.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel, A., et al., 2003. The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 42(29), p 3434-3436.
PUB | DOI | WoS | PubMed | Europe PMC
 

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