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407 Publikationen
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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.
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2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, U. (2002): Quantum Molecular Dynamics with Wave Packets. In: Grotendorst J.; Marx D.; Muramatsu A. (Hrsg.): NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. Jülich: NIC. (10). S. 361.
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen, C. K. G.; Nieger, M.; Schoeller, W.; Zenneck, U.; Niecke, E. (2002): 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): 2015-2015.
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab, M.; Sundermann, A.; Schick, G.; Nieger, M.; Schoeller, W.; Niecke, E. (2002): NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS,177:(8-9): 2153-2154.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu, A.; Gornitzka, H.; Schoeller, W.; Bourissou, D.; Bertrand, G. (2002): A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,(8): 1953-1956.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller, W.; Grigoleit, S. (2002): 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): 405-409.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller, W.; Rozhenko, A. B.; Grigoleit, S. (2001): On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,(11): 2891-2898.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole, S.; Gornitzka, H.; Schoeller, W.; Bourissou, D.; Bertrand, G. (2001): (Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent SCIENCE,292:(5523): 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab, M.; Sundermann, A.; Schick, G.; Loew, A.; Nieger, M.; Schoeller, W.; Niecke, E. (2001): (NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies ORGANOMETALLICS,20:(9): 1770-1775.
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, U. (2001): Reaction Rates. In: Jakubetz W. (Hrsg.): Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. Berlin/Heidelberg: Springer-Verlag. S. 167.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman, J. M.; Wang, D. Y.; Huang, X. C.; Huarte-Larranaga, F.; Manthe, U. (2001): 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): 9683-9684.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller, W.; Rozhenko, A. B. (2001): 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): 845-850.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller, W.; Rozhenko, A. J. B.; Alijah, A. (2001): 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): 435-443.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott, T.; Jutzi, P.; Schoeller, W.; Stammler, A.; Stammler, H. - G. (2001): Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes ORGANOMETALLICS,20:(25): 5492-5494.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner, M.; Nieger, M.; Ruban, A.; Schoeller, W.; Niecke, E. (2000): 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): 2768-2771.
PUB | DOI | WoS | PubMed | Europe PMC
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe, U. (2000): Direct Calculation of Reaction Rates. In: A. Riganelli; A. Lagana (Hrsg.): Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Berlin/Heidelberg: Springer-Verlag. S. 130.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae, D.; Reiher, M.; Hinze, J. (2000): Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,76:(4): 473-499.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat, D.; Hoffbauer, W.; Rozhenko, A. B.; Schoeller, W.; Povolotskii, M. I. (2000): NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes MAGNETIC RESONANCE IN CHEMISTRY,38:(10): 861-866.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato, T.; Gornitzka, H.; Baceiredo, A.; Schoeller, W.; Bertrand, G. (2000): A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations SCIENCE,289:(5480): 754-756.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, U. (2000): Reaction dynamics NACHRICHTEN AUS DER CHEMIE,48:(3): 305-308.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Vilsmaier, E.; Roth, W.; Eisfeld, W.; Preis, A.; Bergstrasser, U.; Philipp, R.; Schwarzl, S.; Schmadel, K.; Magnano, M. (1999): Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent JOURNAL OF MOLECULAR STRUCTURE,513:(1-3): 117-126.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Weber, L.; Uthmann, S.; Stammler, H. - G.; Neumann, B.; Schoeller, W.; Boese, R.; Bläser, D. (1999): Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles European Journal of Inorganic Chemistry,(12): 2369-2381.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
Schoeller, W.; Sundermann, A.; Reiher, M.; Rozhenko, A. (1999): On the bonding properties of diphosphanylmethanide complexes with the group-14 elements silicon, germanium, tin, and lead in their divalent oxidation states EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,(7): 1155-1159.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke, E.; Fuchs, A.; Nieger, M.; Schmidt, O.; Schoeller, W. (1999): 1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,38:(20): 3031-3034.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke, E.; Nieger, M.; Schmidt, O.; Gudat, D.; Schoeller, W. (1999): Spectroscopic and structural characterization of a phosphavinylidene carbenoid, Mes*-P=C(Cl){Li(DME)(2)}: Stabilization of a carbenanionic center by a cisoid lone pair interaction JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,121:(3): 519-522.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann, A.; Schoeller, W. (1999): Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes INORGANIC CHEMISTRY,38:(26): 6261-6270.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Weber, L.; Scheffer, M. H.; Stammler, H. - G.; Neumann, B.; Schoeller, W.; Sundermann, A.; Laali, K. (1999): Formation of Ferriophosphanyl- and Ferrioarsanyl-Functionalized Carbocation Salts by Alkylation, Protonation and Silylation of (η5-C5Me5)(CO)2FePn=C(NMe2)2 (Pn = P, As) Organometallics,18:(20): 4216-4221.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp, U. H.; Jutzi, P.; Mix, A.; Neumam, B.; Stammler, H. - G.; Schoeller, W. (1999): Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,38:(13-14): 2048-2050.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Matzkies, F.; Manthe, U. (1999): Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach JOURNAL OF CHEMICAL PHYSICS,110:(1): 88-96.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Schoeller, W.; Sundermann, A.; Reiher, M. (1999): Bonding properties of amidinate complexes of the group 14 elements silicon, germanium, tin, and lead in their divalent and tetravalent oxidation states INORGANIC CHEMISTRY,38:(1): 29-37.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt, H.; Keitemeyer, S.; Neumann, B.; Stammler, H. - G.; Schoeller, W.; Jutzi, P. (1998): Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand ORGANOMETALLICS,17:(11): 2149-2151.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt, O.; Fuchs, A.; Gudat, D.; Nieger, M.; Hoffbauer, W.; Niecke, E.; Schoeller, W. (1998): Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,37:(7): 949-952.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Canac, Y.; Bourissou, D.; Baceiredo, A.; Gornitzka, H.; Schoeller, W.; Bertrand, G. (1998): Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds SCIENCE,279:(5359): 2080-2082.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Siemeling, U.; Turk, T.; Schoeller, W.; Redshaw, C.; Gibson, V. C. (1998): Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring INORGANIC CHEMISTRY,37:(18): 4738-4739.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Schoeller, W.; Tubbesing, U.; Begeman, C.; Strutwolf, J. (1996): Cation and anion stabilities of low-coordinated π-bonded phosphorus systems. An ab initio quantum chemical investigation. In: Phosphorus, Sulfur, and Silicon and the Related Elements. GORDON BREACH SCI PUBL LTD. (Phosphorus, Sulfur, and Silicon and the Related Elements, 109). S. 101-104.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
Alcaraz, G.; Baceiredo, A.; Nieger, M.; Schoeller, W.; Bertrand, G. (1996): X-ray crystal structure, ab initio calculations, and reactivity of 1,3,2 lambda(5)-diazaphosphetes: A new type of 4-pi-electron 4-membered heterocycle INORGANIC CHEMISTRY,35:(9): 2458-2462.
PUB | DOI | WoS | PubMed | Europe PMC
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
Schoeller, W.; Tubbesing, U. (1996): The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation CHEMISCHE BERICHTE,129:(4): 419-425.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Alcaraz, G.; Piquet, V.; Baceiredo, A.; Dahan, F.; Schoeller, W.; Bertrand, G. (1996): Mechanism of the exchange reaction of halodiazirines with nucleophiles revisited. Synthesis of neutral, mono- or dicationic 4-16-membered phosphorus heterocycles JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,118:(5): 1060-1065.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Manthe, U. (1996): Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. In: Chergui M. (Hrsg.): Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Singapore: World Scientific Publishing. S. 90.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Manthe, U.; Matzkies, F. (1996): Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates CHEMICAL PHYSICS LETTERS,252:(1-2): 71-76.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Niecke, E.; Becker, P.; Fuchs, A.; Nieger, M.; Schiffer, T.; Schoeller, W. (1996): Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds. In: Phosphorus, Sulfur, and Silicon and the Related Elements. GORDON BREACH SCI PUBL LTD. (PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 110). S. 613-616.
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