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403 Publikationen

2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Schoeller, Wolfgang, and Rozhenko, A. “Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2 (2000): 375-381.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, Uwe. “Reaction dynamics”. NACHRICHTEN AUS DER CHEMIE 48.3 (2000): 305-308.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Huarte-Larranaga, F, and Manthe, Uwe. “Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate”. JOURNAL OF CHEMICAL PHYSICS 113.13 (2000): 5115.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Matzkies, F, and Manthe, Uwe. “Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl”. JOURNAL OF CHEMICAL PHYSICS 112.1 (2000): 130-136.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. “Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 498.1-3 (2000): 1-20.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, Wolfgang. “On the electronic properties of substituted phosphanylcarbenes”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2 (2000): 369-374.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Andrae, Dirk. “Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules”. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS 336.6 (2000): 413-525.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Vilsmaier, E, Roth, W, Eisfeld, Wolfgang, Preis, A, Bergstrasser, U, Philipp, R, Schwarzl, S, Schmadel, K, and Magnano, M. “Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent”. JOURNAL OF MOLECULAR STRUCTURE 513.1-3 (1999): 117-126.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Eisfeld, Wolfgang, and Maurer, G. “Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations”. JOURNAL OF PHYSICAL CHEMISTRY B 103.27 (1999): 5716-5729.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Weber, Lothar, Uthmann, Stefan, Stammler, Hans-Georg, Neumann, Beate, Schoeller, Wolfgang, Boese, Roland, and Bläser, Dieter. “Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles”. European Journal of Inorganic Chemistry 12 (1999): 2369-2381.
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1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Schoeller, Wolfgang, Schneider, R, and Tubbesing, U. “Interaction of donors with electron deficient low-coordinated phosphorus compounds”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 146 (1999): 781-784.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
Schoeller, Wolfgang, Sundermann, A, Reiher, M, and Rozhenko, A. “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 (1999): 1155-1159.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke, E, Fuchs, A, Nieger, M, Schmidt, O, and Schoeller, Wolfgang. “1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38.20 (1999): 3031-3034.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Weber, Lothar, Schnieder, M., Stammler, Hans-Georg, Neumann, Beate, and Schoeller, Wolfgang. “Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles”. European Journal of Inorganic Chemistry 7 (1999): 1193-1198.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Schoeller, Wolfgang, Friedrich, O, Sundermann, A, and Rozhenko, A. “Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)”. ORGANOMETALLICS 18.11 (1999): 2099-2106.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke, E, Nieger, M, Schmidt, O, Gudat, D, and Schoeller, Wolfgang. “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 (1999): 519-522.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann, A, and Schoeller, Wolfgang. “Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes”. INORGANIC CHEMISTRY 38.26 (1999): 6261-6270.
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Canac, Y, Bourissou, D, Gornitzka, H, Schoeller, Wolfgang, Baceiredo, A, and Bertrand, G. “2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 146 (1999): 37-40.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Weber, Lothar, Scheffer, Matthias H., Stammler, Hans-Georg, Neumann, Beate, Schoeller, Wolfgang, Sundermann, A., and Laali, Kenneth. “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 (1999): 4216-4221.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp, UH, Jutzi, Peter, Mix, Andreas, Neumam, B, Stammler, Hans-Georg, and Schoeller, Wolfgang. “Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38.13-14 (1999): 2048-2050.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Manthe, Uwe, Bian, WS, and Werner, HJ. “Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction”. CHEMICAL PHYSICS LETTERS 313.3-4 (1999): 647-654.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Matzkies, F, and Manthe, Uwe. “Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach”. JOURNAL OF CHEMICAL PHYSICS 110.1 (1999): 88-96.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Schoeller, Wolfgang, Sundermann, A, and Reiher, M. “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 (1999): 29-37.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. “Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2”. MAGNETIC RESONANCE IN CHEMISTRY 37.8 (1999): 551-563.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Eisfeld, Wolfgang, and Regitz, M. “Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes”. JOURNAL OF ORGANIC CHEMISTRY 63.9 (1998): 2814-2823.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Schoeller, Wolfgang, and Sundermann, A. “Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation”. INORGANIC CHEMISTRY 37.12 (1998): 3034-3039.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Sundermann, A, Reiher, M, and Schoeller, Wolfgang. “Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 3 (1998): 305-310.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller, Wolfgang, Tubbesing, U, and Rozhenko, AB. “1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 7 (1998): 951-955.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt, H, Keitemeyer, S, Neumann, B, Stammler, Hans-Georg, Schoeller, Wolfgang, and Jutzi, Peter. “Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand”. ORGANOMETALLICS 17.11 (1998): 2149-2151.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
Schoeller, Wolfgang. “On the electronic structure of dihalogenophosphenium cations”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 422.1-3 (1998): 285-291.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt, O, Fuchs, A, Gudat, D, Nieger, M, Hoffbauer, W, Niecke, E, and Schoeller, Wolfgang. “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 (1998): 949-952.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
Meier, C, Engel, V, and Manthe, Uwe. “An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses”. JOURNAL OF CHEMICAL PHYSICS 109.1 (1998): 36-41.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Manthe, Uwe, and Matzkies, F. “Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN”. CHEMICAL PHYSICS LETTERS 282.5-6 (1998): 442-449.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
Gerdts, T, and Manthe, Uwe. “A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine”. CHEMICAL PHYSICS LETTERS 295.3 (1998): 167-174.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Pesce, L, Gerdts, Y, Manthe, Uwe, and Saalfrank, P. “Variational wave packet method for dissipative photodesorption problems”. CHEMICAL PHYSICS LETTERS 288.2-4 (1998): 383-390.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Matzkies, F, and Manthe, Uwe. “Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH”. JOURNAL OF CHEMICAL PHYSICS 108.12 (1998): 4828-4836.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Canac, Y, Bourissou, D, Baceiredo, A, Gornitzka, H, Schoeller, Wolfgang, and Bertrand, G. “Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds”. SCIENCE 279.5359 (1998): 2080-2082.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Siemeling, U, Turk, T, Schoeller, Wolfgang, Redshaw, C, and Gibson, VC. “Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring”. INORGANIC CHEMISTRY 37.18 (1998): 4738-4739.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
Schoeller, Wolfgang, and Tubbesing, U. “The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation”. INORGANIC CHEMISTRY 37.13 (1998): 3183-3185.
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1997 | Bielefelder E-Dissertation | PUB-ID: 2305135 OA
Rosenberger, Martina. Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. Bielefeld (Germany): Bielefeld University, 1997.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
Gerdts, T, and Manthe, Uwe. “The resonance Raman spectrum of CH3I: An application of the MCTDH approach”. JOURNAL OF CHEMICAL PHYSICS 107.17 (1997): 6584-6593.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
Schoeller, Wolfgang, and Schneider, R. “Donor complexes of silylene, germylene, and stannylene”. CHEMISCHE BERICHTE-RECUEIL 130.7 (1997): 1013-1020.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Canac, Y, Baceiredo, A, Schoeller, Wolfgang, Gigmes, D, and Bertrand, G. “A room temperature stable 1,3-diphosphaallyl radical”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 119.32 (1997): 7579-7580.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
Schrodel, HP, Noth, H, SchmidtAmelunxen, M, Schoeller, Wolfgang, and Schmidpeter, A. “An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane”. CHEMISCHE BERICHTE-RECUEIL 130.12 (1997): 1801-1805.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
Strutwolf, J, and Schoeller, Wolfgang. “Digital simulation of potential step experiments using the extrapolation method”. ELECTROANALYSIS 9.18 (1997): 1403-1408.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
Gerdts, T, and Manthe, Uwe. “A wave packet approach to the Liouville-von Neumann equation for dissipative systems”. JOURNAL OF CHEMICAL PHYSICS 106.8 (1997): 3017-3023.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
Matzkies, F, and Manthe, Uwe. “A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants”. JOURNAL OF CHEMICAL PHYSICS 106.7 (1997): 2646-2653.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
Andrae, Dirk. “Recursive evaluation of expectation values (r(k)) for arbitrary states of the relativistic one-electron atom”. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 30.20 (1997): 4435-4451.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
Andrae, Dirk, and Hinze, J. “Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations”. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 63.1 (1997): 65-91.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Schoeller, Wolfgang, Tubbesing, Ulrike, Begeman, C., and Strutwolf, J. “Cation and anion stabilities of low-coordinated π-bonded phosphorus systems. An ab initio quantum chemical investigation”. Phosphorus, Sulfur, and Silicon and the Related Elements. GORDON BREACH SCI PUBL LTD, 1996.Vol. 109. Phosphorus, Sulfur, and Silicon and the Related Elements. 101-104.
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