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403 Publikationen

2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
W. Malisch, D. Schumacher, B. Schmiedeskamp, H. Jehle, D. Eisner, W. Schoeller, and M. Nieger, “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, 2003, 2133-2138.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
W. Schoeller, A. Rozhenko, D. Bourissou, and G. Bertrand, “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, 2003, 9, 3611-3617.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
W. Schoeller, “On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments”, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2003, 629, 816-827.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
R. P. Krawczyk, A. Viel, U. Manthe, and W. Domcke, “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, 2003, 119, 1397-1411.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
T. Wu, and U. Manthe, “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, 2003, 119, 14-23.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
F. Huarte-Larranaga, and U. Manthe, “Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results”, JOURNAL OF CHEMICAL PHYSICS, 2003, 118, 8261-8267.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
E. Despagnet-Ayoub, S. Sole, H. Gornitzka, A. B. Rozhenko, W. Schoeller, D. Bourissou, and G. Bertrand, “(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125, 124-130.
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
S. Grigoleit, 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
P. Schiffels, Quantum dynamics of triatomic molecules : a hyperspherical description, Bielefeld University, Bielefeld (Germany), 2002.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
F. Huarte-Larranaga, and U. Manthe, “Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3”, JOURNAL OF CHEMICAL PHYSICS, 2002, 117, 4635-4638.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
W. Eisfeld, and K. Morokuma, “Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum”, JOURNAL OF CHEMICAL PHYSICS, 2002, 117, 4361-4370.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
W. Eisfeld, and J. S. Francisco, “Are helionitronium trications stable?”, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2002, 99, 15303-15307.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
F. Huarte-Larranaga, and U. Manthe, “Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval”, JOURNAL OF CHEMICAL PHYSICS, 2002, 116, 2863-2869.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
T. Pott, P. Jutzi, W. Kaim, W. Schoeller, B. Neumann, A. Stammler, H. - G. Stammler, and M. Wanner, “Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions”, ORGANOMETALLICS, 2002, 21, 3169-3172.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
D. Scheschkewitz, H. Amii, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “Singlet diradicals: from transition states to crystalline compounds”, SCIENCE, 2002, 295, 1880-1881.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
E. Despagnet, H. Gornitzka, A. B. Rozhenko, W. Schoeller, D. Bourissou, and G. Bertrand, “Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2002, 41, 2835-2837.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
T. Kato, H. Gornitzka, A. Baceiredo, W. Schoeller, and G. Bertrand, “Synthesis and rearrangement of diphosphorus analogues of amidinium salts”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124, 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
U. Manthe, “Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems”, J. Theo. Comp. Chem., 2002, 1, 153.
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2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
U. Manthe, in NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s (Eds.: G. J., M. D., M. A.), Nic, Jülich, 2002, p. 361.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
T. C. Scott, M. Aubert-Frecon, and D. Andrae, “Asymptotics of quantum mechanical atom-ion systems”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 2002, 13, 233-255.
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