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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. “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 (2003): 2133-2138.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller, Wolfgang, Rozhenko, A, Bourissou, D, and 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 9.15 (2003): 3611-3617.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
Schoeller, Wolfgang. “On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments”. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 629.5 (2003): 816-827.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk, RP, Viel, A, Manthe, Uwe, and 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 119.3 (2003): 1397-1411.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu, T, and Manthe, Uwe. “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 (2003): 14-23.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga, F, and Manthe, Uwe. “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 (2003): 8261-8267.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub, E, Sole, S, Gornitzka, H, Rozhenko, AB, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125.1 (2003): 124-130.
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Grigoleit, Sonja. Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6. Bielefeld: Bielefeld University, 2002.
PUB | Dateien verfügbar
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
Schiffels, Peter. Quantum dynamics of triatomic molecules : a hyperspherical description. Bielefeld (Germany): Bielefeld University, 2002.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Huarte-Larranaga, F, and Manthe, Uwe. “Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3”. JOURNAL OF CHEMICAL PHYSICS 117.10 (2002): 4635-4638.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld, Wolfgang, and Morokuma, K. “Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum”. JOURNAL OF CHEMICAL PHYSICS 117.9 (2002): 4361-4370.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld, Wolfgang, and Francisco, JS. “Are helionitronium trications stable?”. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99.24 (2002): 15303-15307.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga, F, and Manthe, Uwe. “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 (2002): 2863-2869.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Pott, T, Jutzi, Peter, Kaim, W, Schoeller, Wolfgang, Neumann, B, Stammler, A, Stammler, Hans-Georg, and 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 21.15 (2002): 3169-3172.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz, D, Amii, H, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “Singlet diradicals: from transition states to crystalline compounds”. SCIENCE 295.5561 (2002): 1880-1881.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet, E, Gornitzka, H, Rozhenko, AB, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41.15 (2002): 2835-2837.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato, T, Gornitzka, H, Baceiredo, A, Schoeller, Wolfgang, and Bertrand, G. “Synthesis and rearrangement of diphosphorus analogues of amidinium salts”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124.11 (2002): 2506-2512.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Manthe, Uwe. “Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems”. J. Theo. Comp. Chem. 1 (2002): 153.
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2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, Uwe. “Quantum Molecular Dynamics with Wave Packets”. NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. Ed. Grotendorst J., Marx D., and Muramatsu A. Jülich: NIC, 2002.Vol. 10. 361.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott, TC, Aubert-Frecon, M, and Andrae, Dirk. “Asymptotics of quantum mechanical atom-ion systems”. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13.3 (2002): 233-255.
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen, CKG, Nieger, M, Schoeller, Wolfgang, Zenneck, U, and Niecke, E. “From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177.8-9 (2002): 2015-2015.
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab, M, Sundermann, A, Schick, G, Nieger, M, Schoeller, Wolfgang, and Niecke, E. “NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177.8-9 (2002): 2153-2154.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu, A, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 8 (2002): 1953-1956.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller, Wolfgang, and Grigoleit, S. “On the electronic structure of main group diazadiene complexes, with boron, aluminium, gallium and indium, a density functional evaluation”. JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS 3 (2002): 405-409.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit, S, Alijah, A, Rozhenko, AB, Streubel, R, and Schoeller, Wolfgang. “Donor-acceptor interactions with electrophilic terminal phosphinidene complexes”. JOURNAL OF ORGANOMETALLIC CHEMISTRY 643-644 (2002): 223-230.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller, Wolfgang, Begemann, C, Niecke, E, and Gudat, D. “Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives”. JOURNAL OF PHYSICAL CHEMISTRY A 105.47 (2001): 10731-10738.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller, Wolfgang, Rozhenko, AB, and Grigoleit, S. “On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 11 (2001): 2891-2898.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae, Dirk, Brodbeck, R, and Hinze, J. “Examination of several density functionals in numerical Kohn-Sham calculations for atoms”. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82.5 (2001): 227-241.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole, S, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent”. SCIENCE 292.5523 (2001): 1901-1903.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab, M, Sundermann, A, Schick, G, Loew, A, Nieger, M, Schoeller, Wolfgang, and Niecke, E. “(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies”. ORGANOMETALLICS 20.9 (2001): 1770-1775.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe, Uwe, and Huarte-Larranaga, F. “Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation”. CHEMICAL PHYSICS LETTERS 349.3-4 (2001): 321-328.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga, F, and Manthe, Uwe. “Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations”. JOURNAL OF PHYSICAL CHEMISTRY A 105.12 (2001): 2522-2529.
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, Uwe. “Reaction Rates”. Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. Ed. Jakubetz W. Berlin/Heidelberg: Springer-Verlag, 2001. 167.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer, M, Manthe, Uwe, and Stock, G. “Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics”. JOURNAL OF CHEMICAL PHYSICS 114.5 (2001): 2001-2012.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier, C, and Manthe, Uwe. “Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster”. JOURNAL OF CHEMICAL PHYSICS 115.12 (2001): 5477-5484.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman, JM, Wang, DY, Huang, XC, Huarte-Larranaga, F, and Manthe, Uwe. “The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction”. JOURNAL OF CHEMICAL PHYSICS 114.21 (2001): 9683-9684.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller, Wolfgang, and Rozhenko, AB. “On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 3 (2001): 845-850.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller, Wolfgang, Rozhenko, AJB, and Alijah, A. “Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods”. JOURNAL OF ORGANOMETALLIC CHEMISTRY 617-618.1 (2001): 435-443.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott, T, Jutzi, Peter, Schoeller, Wolfgang, Stammler, A, and Stammler, Hans-Georg. “Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes”. ORGANOMETALLICS 20.25 (2001): 5492-5494.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae, Dirk. “Numerical self-consistent field method for polyatomic molecules”. MOLECULAR PHYSICS 99.4 (2001): 327-334.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner, M, Nieger, M, Ruban, A, Schoeller, Wolfgang, and Niecke, E. “Synthesis of the adduct DMAP center dot BrP(=N-Mes)(2) and of the salt [(DMAP)(2)P(=NMes)(2)]Br+”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 39.15 (2000): 2768-2771.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Bertrand, G, Eisfeld, Wolfgang, Nyulaszi, L, Reau, R, Regitz, M, and Szieberth, D. “Diphosphetes-substituent stabilized ring systems”. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 11 (2000): 2324-2327.
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe, Uwe. “Direct Calculation of Reaction Rates”. Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Ed. A. Riganelli and A. Lagana. Berlin/Heidelberg: Springer-Verlag, 2000. 130.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae, Dirk, Reiher, M, and Hinze, J. “Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations”. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 76.4 (2000): 473-499.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
Schoeller, Wolfgang, Eisner, D, Grigoleit, S, Rozhenko, AB, and Alijah, A. “On the transition metal complexation (Fischer-type) of phosphanylcarbenes”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122.41 (2000): 10115-10120.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat, D, Hoffbauer, W, Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. “NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes”. MAGNETIC RESONANCE IN CHEMISTRY 38.10 (2000): 861-866.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato, T, Gornitzka, H, Baceiredo, A, Schoeller, Wolfgang, and Bertrand, G. “A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations”. SCIENCE 289.5480 (2000): 754-756.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Manthe, Uwe, and Matzkies, F. “Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results”. JOURNAL OF CHEMICAL PHYSICS 113.14 (2000): 5725-5731.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Sundermann, A, and Schoeller, Wolfgang. “Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122.19 (2000): 4729-4734.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
Andrae, Dirk, Reiher, M, and Hinze, J. “A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms”. CHEMICAL PHYSICS LETTERS 320.5-6 (2000): 457-468.
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