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404 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
Siemeling, U, Scheppelmann, I, Neumann, B, Stammler, Hans-Georg, and Schoeller, Wolfgang. “Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one”. ORGANOMETALLICS 23.4 (2004): 626-628.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Scott, TC, Aubert-Frecon, M, Hadinger, G, Andrae, Dirk, Grotendorst, J, and Morgan, JD. “Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method”. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37.22 (2004): 4451-4469.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi, Peter, Mix, Andreas, Rummel, B, Schoeller, Wolfgang, Neumann, B, and Stammler, Hans-Georg. “The (Me5C5)Si+ cation: A stable derivative of HSi+”. SCIENCE 305.5685 (2004): 849-851.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko, AB, Povolotskii, MI, and Schoeller, Wolfgang. “Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them”. RUSSIAN JOURNAL OF GENERAL CHEMISTRY 74.4 (2004): 500-514.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott, TC, Aubert-Frecon, M, Andrae, Dirk, Grotendorst, J, Morgan, JD, and Glasser, ML. “Exchange energy for two-active-electron diatomic systems within the surface integral method”. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15.2 (2004): 101-128.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel, Matthias, Decker, B, Rozhenko, AB, Schoeller, Wolfgang, and Mattay, Jochen. “Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126.31 (2004): 9669-9674.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz, D, Amii, H, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “alpha-bond stretching: A static approach for dynamic process”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43.5 (2004): 585-587.
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2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Schoeller, Wolfgang. “Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.”. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 227 (2004): 021-COMP.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu, A, Rudzevich, VL, Romanenko, VD, Mari, A, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group”. INORGANIC CHEMISTRY 43.21 (2004): 6546-6548.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez, A, Tham, FS, Schoeller, Wolfgang, and Bertrand, G. “Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43.37 (2004): 4876-4880.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu, T, Werner, HJ, and Manthe, Uwe. “First-principles theory for the H+CH4 -> H2+CH3 reaction”. Science 306.5705 (2004): 2227-2229.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto, M. D., Viel, A., and Manthe, Uwe. “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”. Journal of Chemical Physics 121.19 (2004): 9207-9210.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
Schoeller, Wolfgang, and Eisner, D. “The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study”. INORGANIC CHEMISTRY 43.8 (2004): 2585-2589.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo, V, Mafhouz, J, Canac, Y, Donnadieu, B, Schoeller, Wolfgang, and Bertrand, G. “Synthesis, reactivity, and ligand properties of a stable alkyl carbene”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126.28 (2004): 8670-8671.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
Manthe, Uwe, Capecchi, G., and Werner, H. J. “The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6.21 (2004): 5026-5030.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
van Harrevelt, R., and Manthe, Uwe. “Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 121.12 (2004): 5623-5628.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
van Harrevelt, R., and Manthe, Uwe. “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”. Journal of Chemical Physics 121.8 (2004): 3829-3835.
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2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
Bruder, Andreas. SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D. Bielefeld (Germany): Bielefeld University, 2003.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
Eisfeld, Wolfgang, and Morokuma, K. “Theoretical study of the potential stability of the peroxo nitrate radical”. JOURNAL OF CHEMICAL PHYSICS 119.9 (2003): 4682-4688.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel, A, Krawczyk, RP, Manthe, Uwe, and Domcke, W. “The sudden-polarization effect and its role in the ultrafast photochemistry of ethene”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42.29 (2003): 3434-3436.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
Schoeller, Wolfgang. “Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems”. NEW ASPECTS IN PHOSPHORUS CHEMISTRY III 229 (2003): 75-94.
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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.
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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.
PUB | Datei
 
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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