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403 Publikationen

2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Malisch, W, Schumacher, D, Schmiedeskamp, B, Jehle, H, Eisner, D, Schoeller, Wolfgang, and Nieger, M. 2003. “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, no. 11: 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller, Wolfgang, Rozhenko, A, Bourissou, D, and Bertrand, G. 2003. “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 (15): 3611-3617.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
Schoeller, Wolfgang. 2003. “On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments”. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 629 (5): 816-827.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk, RP, Viel, A, Manthe, Uwe, and Domcke, W. 2003. “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 (3): 1397-1411.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu, T, and Manthe, Uwe. 2003. “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 (1): 14-23.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga, F, and Manthe, Uwe. 2003. “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 (18): 8261-8267.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub, E, Sole, S, Gornitzka, H, Rozhenko, AB, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2003. “(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125 (1): 124-130.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Grigoleit, Sonja. 2002. Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6. Bielefeld: Bielefeld University.
PUB | Dateien verfügbar
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
Schiffels, Peter. 2002. Quantum dynamics of triatomic molecules : a hyperspherical description. Bielefeld (Germany): Bielefeld University.
PUB | Datei
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Huarte-Larranaga, F, and Manthe, Uwe. 2002. “Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3”. JOURNAL OF CHEMICAL PHYSICS 117 (10): 4635-4638.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld, Wolfgang, and Morokuma, K. 2002. “Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum”. JOURNAL OF CHEMICAL PHYSICS 117 (9): 4361-4370.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld, Wolfgang, and Francisco, JS. 2002. “Are helionitronium trications stable?”. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99 (24): 15303-15307.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga, F, and Manthe, Uwe. 2002. “Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval”. JOURNAL OF CHEMICAL PHYSICS 116 (7): 2863-2869.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Pott, T, Jutzi, Peter, Kaim, W, Schoeller, Wolfgang, Neumann, B, Stammler, A, Stammler, Hans-Georg, and Wanner, M. 2002. “Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions”. ORGANOMETALLICS 21 (15): 3169-3172.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz, D, Amii, H, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2002. “Singlet diradicals: from transition states to crystalline compounds”. SCIENCE 295 (5561): 1880-1881.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet, E, Gornitzka, H, Rozhenko, AB, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2002. “Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41 (15): 2835-2837.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato, T, Gornitzka, H, Baceiredo, A, Schoeller, Wolfgang, and Bertrand, G. 2002. “Synthesis and rearrangement of diphosphorus analogues of amidinium salts”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124 (11): 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Manthe, Uwe. 2002. “Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems”. J. Theo. Comp. Chem. 1: 153.
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2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, Uwe. 2002. “Quantum Molecular Dynamics with Wave Packets”. In NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, ed. Grotendorst J., Marx D., and Muramatsu A., 10:361. Jülich: NIC.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott, TC, Aubert-Frecon, M, and Andrae, Dirk. 2002. “Asymptotics of quantum mechanical atom-ion systems”. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13 (3): 233-255.
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