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404 Publikationen

2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
W. Schoeller, “Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems”, NEW ASPECTS IN PHOSPHORUS CHEMISTRY III, 2003, 229, 75-94.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | Dateien verfügbar
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
P. Schiffels, Quantum dynamics of triatomic molecules : a hyperspherical description, Bielefeld University, Bielefeld (Germany), 2002.
PUB | Datei
 
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.
PUB
 
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.
PUB
 
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.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
C. K. G. Boelsen, M. Nieger, W. Schoeller, U. Zenneck, and E. Niecke, “From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2002, 177, 2015-2015.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
M. Raab, A. Sundermann, G. Schick, M. Nieger, W. Schoeller, and E. Niecke, “NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2002, 177, 2153-2154.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
A. Dumitrescu, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2002, 1953-1956.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
W. Schoeller, and S. Grigoleit, “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, 2002, 405-409.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
S. Grigoleit, A. Alijah, A. B. Rozhenko, R. Streubel, and W. Schoeller, “Donor-acceptor interactions with electrophilic terminal phosphinidene complexes”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2002, 643-644, 223-230.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
W. Schoeller, C. Begemann, E. Niecke, and D. Gudat, “Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives”, JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105, 10731-10738.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
W. Schoeller, A. B. Rozhenko, and S. Grigoleit, “On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2001, 2891-2898.
PUB | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
D. Andrae, R. Brodbeck, and J. Hinze, “Examination of several density functionals in numerical Kohn-Sham calculations for atoms”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 82, 227-241.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
S. Sole, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent”, SCIENCE, 2001, 292, 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
M. Raab, A. Sundermann, G. Schick, A. Loew, M. Nieger, W. Schoeller, and E. Niecke, “(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies”, ORGANOMETALLICS, 2001, 20, 1770-1775.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
U. Manthe, and F. Huarte-Larranaga, “Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation”, CHEMICAL PHYSICS LETTERS, 2001, 349, 321-328.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
F. Huarte-Larranaga, and U. Manthe, “Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations”, JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105, 2522-2529.
PUB | DOI | WoS
 
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
U. Manthe, in Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics (Ed.: J. W.), Springer-Verlag, Berlin/Heidelberg, 2001, p. 167.
PUB
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
M. Santer, U. Manthe, and G. Stock, “Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics”, JOURNAL OF CHEMICAL PHYSICS, 2001, 114, 2001-2012.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
C. Meier, and U. Manthe, “Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster”, JOURNAL OF CHEMICAL PHYSICS, 2001, 115, 5477-5484.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
J. M. Bowman, D. Y. Wang, X. C. Huang, F. Huarte-Larranaga, and U. Manthe, “The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction”, JOURNAL OF CHEMICAL PHYSICS, 2001, 114, 9683-9684.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
W. Schoeller, and A. B. Rozhenko, “On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2001, 845-850.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
W. Schoeller, A. J. B. Rozhenko, and A. Alijah, “Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2001, 617-618, 435-443.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
T. Pott, P. Jutzi, W. Schoeller, A. Stammler, and H. - G. Stammler, “Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes”, ORGANOMETALLICS, 2001, 20, 5492-5494.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
D. Andrae, “Numerical self-consistent field method for polyatomic molecules”, MOLECULAR PHYSICS, 2001, 99, 327-334.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
M. Blattner, M. Nieger, A. Ruban, W. Schoeller, and E. Niecke, “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, 2000, 39, 2768-2771.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
G. Bertrand, W. Eisfeld, L. Nyulaszi, R. Reau, M. Regitz, and D. Szieberth, “Diphosphetes-substituent stabilized ring systems”, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 2000, 2324-2327.
PUB | DOI | WoS
 
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
U. Manthe, in Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics (Eds.: A. Riganelli, A. Lagana), Springer-Verlag, Berlin/Heidelberg, 2000, p. 130.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
D. Andrae, M. Reiher, and J. Hinze, “Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, 76, 473-499.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
W. Schoeller, D. Eisner, S. Grigoleit, A. B. Rozhenko, and A. Alijah, “On the transition metal complexation (Fischer-type) of phosphanylcarbenes”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122, 10115-10120.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
D. Gudat, W. Hoffbauer, A. B. Rozhenko, W. Schoeller, and M. I. Povolotskii, “NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes”, MAGNETIC RESONANCE IN CHEMISTRY, 2000, 38, 861-866.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
T. Kato, H. Gornitzka, A. Baceiredo, W. Schoeller, and G. Bertrand, “A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations”, SCIENCE, 2000, 289, 754-756.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
U. Manthe, and F. Matzkies, “Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results”, JOURNAL OF CHEMICAL PHYSICS, 2000, 113, 5725-5731.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
A. Sundermann, and W. Schoeller, “Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122, 4729-4734.
PUB | DOI | WoS
 

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