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400 Publikationen

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: 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: 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: 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.
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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.
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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 | 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 | Bielefelder E-Dissertation | PUB-ID: 2305135
Rosenberger, Martina. Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. Bielefeld (Germany): Bielefeld University, 1997.
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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: 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: 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 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Salzgeber, RF, Manthe, Uwe, Weiss, T, and Schlier, C. “Improved L(2)-stabilization theory to compute resonances under multichannel conditions”. CHEMICAL PHYSICS LETTERS 249.3-4 (1996): 237-243.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
Thelen, V, Schmidt, D, Nieger, M, Niecke, E, and Schoeller, Wolfgang. “Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 35.3 (1996): 313-315.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
Alcaraz, G, Baceiredo, A, Nieger, M, Schoeller, Wolfgang, and Bertrand, G. “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 (1996): 2458-2462.
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
Schoeller, Wolfgang, Strutwolf, J, and Niecke, E. “Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 111.1-4 (1996): 674-674.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
Schoeller, Wolfgang, and Tubbesing, U. “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 (1996): 419-425.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Alcaraz, G, Piquet, V, Baceiredo, A, Dahan, F, Schoeller, Wolfgang, and Bertrand, G. “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 (1996): 1060-1065.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
Schoeller, Wolfgang, and Strutwolf, J. “On the electronic structures of metaphosphate PX(3)((-)) and metaphosphite PX(2)((-)) anions, X=CH2,SIH2,NH,PH,O,S”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 111.1-4 (1996): 673-673.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
Strutwolf, J, and Schoeller, Wolfgang. “Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation”. ELECTROANALYSIS 8.11 (1996): 1034-1039.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
Manthe, Uwe. “A time-dependent discrete variable representation for (multiconfiguration) Hartree methods”. JOURNAL OF CHEMICAL PHYSICS 105.16 (1996): 6989-6994.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Manthe, Uwe. “Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems”. Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Ed. Chergui M. Singapore: World Scientific Publishing, 1996. 90.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Manthe, Uwe, and Matzkies, F. “Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates”. CHEMICAL PHYSICS LETTERS 252.1-2 (1996): 71-76.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Schoeller, Wolfgang, Tubbesing, U, Begeman, C, and Strutwolf, J. “Cation and anion stabilities of low-coordinated ii-bonded phosphorus systems. An ab initio quantum chemical investigation”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 110.1-4 (1996): 101-104.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Niecke, E, Becker, P, Fuchs, A, Nieger, M, Schiffer, T, and Schoeller, Wolfgang. “Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 110.1-4 (1996): 613-616.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
Schoeller, Wolfgang, Haug, W, Strutwolf, J, and Busch, T. “The phospha-2-allyl-system: Electrochemical and quantum chemical investigations”. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 92.10 (1996): 1751-1755.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Manthe, Uwe. “Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets”. CHEMICAL PHYSICS LETTERS 241.5-6 (1995): 497-501.
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1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
Stiehler, Johannes. Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome. Bielefeld (Germany): Bielefeld University, 1995.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
Schoeller, Wolfgang, and TUBBESING, U. “RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 343 (1995): 49-55.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
Schoeller, Wolfgang, GOETTE, B, and TUBBESING, U. “ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE”. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 8.11 (1995): 742-746.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
Schoeller, Wolfgang. “ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 332.3 (1995): 225-229.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
Schoeller, Wolfgang, STRUTWOLF, J, TUBBESING, U, and BEGEMANN, C. “HALOGEN SUBSTITUTION AT PHOSPHORUS IN PHOSPHAALKENES AND PHOSPHASILENES VERSUS BIS(METHYLENE)PHOSPHORANES - A QUANTUM-CHEMICAL EVALUATION OF BONDING PROPERTIES”. JOURNAL OF PHYSICAL CHEMISTRY 99.8 (1995): 2329-2334.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
NIECKE, E, BECKER, P, NIEGER, M, STALKE, D, and Schoeller, Wolfgang. “CARBENOID OR LITHIUM COMPLEX OF A CARBANION - SYNTHESIS AND STRUCTURE OF (ME(3)SI)(2)C=P(ARYL)=C(CL)LI(THF)(3) AND LICL ELIMINATION TO GIVE THE PHOSPHIRENE”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 34.17 (1995): 1849-1852.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
NIECKE, E, FUCHS, A, BAUMEISTER, F, NIEGER, M, and Schoeller, Wolfgang. “A P2C2 4-MEMBERED RING WITH UNUSUAL BONDING - SYNTHESIS, STRUCTURE, AND RING-OPENING OF A 1,3-DIPHOSPHACYCLOBUTANE-2,4-DIYL”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 34.5 (1995): 555-557.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
Manthe, Uwe. “A new time-dependent approach to the direct calculation of reaction rates”. JOURNAL OF CHEMICAL PHYSICS 102.23 (1995): 9205-9213.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640583
Schoeller, Wolfgang. “VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE”. CHEMICAL PHYSICS LETTERS 241.1-2 (1995): 21-25.
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