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403 Publikationen

2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Malisch, W., Schumacher, D., Schmiedeskamp, B., Jehle, H., Eisner, D., Schoeller, W., 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, 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller, W., 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, 3611-3617.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
Schoeller, W. (2003). On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 629, 816-827.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk, R. P., Viel, A., Manthe, U., 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, 1397-1411.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu, T., and Manthe, U. (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, 14-23.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga, F., and Manthe, U. (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, 8261-8267.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub, E., Sole, S., Gornitzka, H., Rozhenko, A. B., Schoeller, W., Bourissou, D., and Bertrand, G. (2003). (Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125, 124-130.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Grigoleit, S. (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, P. (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, U. (2002). Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS 117, 4635-4638.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld, W., 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, 4361-4370.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld, W., and Francisco, J. S. (2002). Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99, 15303-15307.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga, F., and Manthe, U. (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, 2863-2869.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Pott, T., Jutzi, P., Kaim, W., Schoeller, W., Neumann, B., Stammler, A., Stammler, H. - G., 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, 3169-3172.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz, D., Amii, H., Gornitzka, H., Schoeller, W., Bourissou, D., and Bertrand, G. (2002). Singlet diradicals: from transition states to crystalline compounds. SCIENCE 295, 1880-1881.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet, E., Gornitzka, H., Rozhenko, A. B., Schoeller, W., Bourissou, D., and Bertrand, G. (2002). Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41, 2835-2837.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W., and Bertrand, G. (2002). Synthesis and rearrangement of diphosphorus analogues of amidinium salts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124, 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Manthe, U. (2002). Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem. 1, 153.
PUB
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, U. (2002). “Quantum Molecular Dynamics with Wave Packets” in NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, J., G., D., M., and A., M. eds., vol. 10, (Jülich: NIC), 361.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott, T. C., Aubert-Frecon, M., and Andrae, D. (2002). Asymptotics of quantum mechanical atom-ion systems. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13, 233-255.
PUB | DOI | WoS
 

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