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403 Publikationen

2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Malisch, W., Schumacher, D., Schmiedeskamp, B., Jehle, H., Eisner, D., Schoeller, W., Nieger, M.: Iron-fragment-substituted heterosiloxanes of gallium [Cp(OC)(2)Fe-SiR2OGaR'(2)](2) (R, R' = alkyl, aryl) - Structures of [Cp(OC)(2)Fe-SiR2OGaMe2](2) (R = Me, Ph). EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 2133-2138 (2003).
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller, W., Rozhenko, A., Bourissou, D., Bertrand, G.: On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL. 9, 3611-3617 (2003).
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
Schoeller, W.: On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE. 629, 816-827 (2003).
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk, R.P., Viel, A., Manthe, U., Domcke, W.: Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections. JOURNAL OF CHEMICAL PHYSICS. 119, 1397-1411 (2003).
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu, T., Manthe, U.: A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS. 119, 14-23 (2003).
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga, F., Manthe, U.: Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results. JOURNAL OF CHEMICAL PHYSICS. 118, 8261-8267 (2003).
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub, E., Sole, S., Gornitzka, H., Rozhenko, A.B., Schoeller, W., Bourissou, D., Bertrand, G.: (Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 125, 124-130 (2003).
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Grigoleit, S.: Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6. Bielefeld University, Bielefeld (2002).
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
Schiffels, P.: Quantum dynamics of triatomic molecules : a hyperspherical description. Bielefeld University, Bielefeld (Germany) (2002).
PUB | Datei
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Huarte-Larranaga, F., Manthe, U.: Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS. 117, 4635-4638 (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld, W., Morokuma, K.: Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum. JOURNAL OF CHEMICAL PHYSICS. 117, 4361-4370 (2002).
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld, W., Francisco, J.S.: Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 99, 15303-15307 (2002).
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga, F., Manthe, U.: Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval. JOURNAL OF CHEMICAL PHYSICS. 116, 2863-2869 (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Pott, T., Jutzi, P., Kaim, W., Schoeller, W., Neumann, B., Stammler, A., Stammler, H.-G., Wanner, M.: Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions. ORGANOMETALLICS. 21, 3169-3172 (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz, D., Amii, H., Gornitzka, H., Schoeller, W., Bourissou, D., Bertrand, G.: Singlet diradicals: from transition states to crystalline compounds. SCIENCE. 295, 1880-1881 (2002).
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet, E., Gornitzka, H., Rozhenko, A.B., Schoeller, W., Bourissou, D., Bertrand, G.: Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 41, 2835-2837 (2002).
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W., Bertrand, G.: Synthesis and rearrangement of diphosphorus analogues of amidinium salts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 124, 2506-2512 (2002).
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Manthe, U.: Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem. 1, 153 (2002).
PUB
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, U.: Quantum Molecular Dynamics with Wave Packets. In: J., G., D., M., and A., M. (eds.) NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. 10, p. 361. NIC, Jülich (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott, T.C., Aubert-Frecon, M., Andrae, D.: Asymptotics of quantum mechanical atom-ion systems. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING. 13, 233-255 (2002).
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