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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 (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 (11): 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller W, Rozhenko A, Bourissou D, 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 W (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 U, 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, 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(1): 14-23.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga F, 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(18): 8261-8267.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub E, Sole S, Gornitzka H, Rozhenko AB, Schoeller W, Bourissou D, 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 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, Manthe U (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.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld W, 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 W, 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, 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(7): 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, 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 W, Bourissou D, 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 W, Bourissou D, 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 W, 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 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, A. M (Eds);10. Jülich: NIC: 361.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott TC, Aubert-Frecon M, Andrae D (2002)
Asymptotics of quantum mechanical atom-ion systems.
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13(3): 233-255.
PUB | DOI | WoS
 

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