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400 Publikationen

1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
A. B. Rozhenko, W. Schoeller, and M. I. Povolotskii, “Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2”, MAGNETIC RESONANCE IN CHEMISTRY, 1999, 37, 551-563.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
W. Eisfeld, and M. Regitz, “Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes”, JOURNAL OF ORGANIC CHEMISTRY, 1998, 63, 2814-2823.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
W. Schoeller, and A. Sundermann, “Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation”, INORGANIC CHEMISTRY, 1998, 37, 3034-3039.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
A. Sundermann, M. Reiher, and W. Schoeller, “Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1998, 305-310.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
W. Schoeller, U. Tubbesing, and A. B. Rozhenko, “1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1998, 951-955.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
H. Schmidt, S. Keitemeyer, B. Neumann, H. - G. Stammler, W. Schoeller, and P. Jutzi, “Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand”, ORGANOMETALLICS, 1998, 17, 2149-2151.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
W. Schoeller, “On the electronic structure of dihalogenophosphenium cations”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 422, 285-291.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
O. Schmidt, A. Fuchs, D. Gudat, M. Nieger, W. Hoffbauer, E. Niecke, and W. Schoeller, “Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1998, 37, 949-952.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
C. Meier, V. Engel, and U. Manthe, “An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses”, JOURNAL OF CHEMICAL PHYSICS, 1998, 109, 36-41.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
U. Manthe, and F. Matzkies, “Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN”, CHEMICAL PHYSICS LETTERS, 1998, 282, 442-449.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
T. Gerdts, and U. Manthe, “A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine”, CHEMICAL PHYSICS LETTERS, 1998, 295, 167-174.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
L. Pesce, Y. Gerdts, U. Manthe, and P. Saalfrank, “Variational wave packet method for dissipative photodesorption problems”, CHEMICAL PHYSICS LETTERS, 1998, 288, 383-390.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
F. Matzkies, and U. Manthe, “Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH”, JOURNAL OF CHEMICAL PHYSICS, 1998, 108, 4828-4836.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Y. Canac, D. Bourissou, A. Baceiredo, H. Gornitzka, W. Schoeller, and G. Bertrand, “Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds”, SCIENCE, 1998, 279, 2080-2082.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
U. Siemeling, T. Turk, W. Schoeller, C. Redshaw, and V. C. Gibson, “Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring”, INORGANIC CHEMISTRY, 1998, 37, 4738-4739.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
W. Schoeller, and U. Tubbesing, “The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation”, INORGANIC CHEMISTRY, 1998, 37, 3183-3185.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
T. Gerdts, and U. Manthe, “The resonance Raman spectrum of CH3I: An application of the MCTDH approach”, JOURNAL OF CHEMICAL PHYSICS, 1997, 107, 6584-6593.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
W. Schoeller, and R. Schneider, “Donor complexes of silylene, germylene, and stannylene”, CHEMISCHE BERICHTE-RECUEIL, 1997, 130, 1013-1020.
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1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
M. Rosenberger, Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen, Bielefeld University, Bielefeld (Germany), 1997.
PUB | PDF
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
H. P. Schrodel, H. Noth, M. SchmidtAmelunxen, W. Schoeller, and A. Schmidpeter, “An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane”, CHEMISCHE BERICHTE-RECUEIL, 1997, 130, 1801-1805.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Y. Canac, A. Baceiredo, W. Schoeller, D. Gigmes, and G. Bertrand, “A room temperature stable 1,3-diphosphaallyl radical”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119, 7579-7580.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
J. Strutwolf, and W. Schoeller, “Digital simulation of potential step experiments using the extrapolation method”, ELECTROANALYSIS, 1997, 9, 1403-1408.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
T. Gerdts, and U. Manthe, “A wave packet approach to the Liouville-von Neumann equation for dissipative systems”, JOURNAL OF CHEMICAL PHYSICS, 1997, 106, 3017-3023.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
F. Matzkies, and U. Manthe, “A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants”, JOURNAL OF CHEMICAL PHYSICS, 1997, 106, 2646-2653.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
D. Andrae, “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, 1997, 30, 4435-4451.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
D. Andrae, and J. Hinze, “Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 63, 65-91.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
R. F. Salzgeber, U. Manthe, T. Weiss, and C. Schlier, “Improved L(2)-stabilization theory to compute resonances under multichannel conditions”, CHEMICAL PHYSICS LETTERS, 1996, 249, 237-243.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
V. Thelen, D. Schmidt, M. Nieger, E. Niecke, and W. Schoeller, “Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, 35, 313-315.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
G. Alcaraz, A. Baceiredo, M. Nieger, W. Schoeller, and G. Bertrand, “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, 1996, 35, 2458-2462.
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
W. Schoeller, J. Strutwolf, and E. Niecke, “Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1996, 111, 674-674.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
W. Schoeller, and U. Tubbesing, “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, 1996, 129, 419-425.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
G. Alcaraz, V. Piquet, A. Baceiredo, F. Dahan, W. Schoeller, and G. Bertrand, “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, 1996, 118, 1060-1065.
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
W. Schoeller, and J. Strutwolf, “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, 1996, 111, 673-673.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
J. Strutwolf, and W. Schoeller, “Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation”, ELECTROANALYSIS, 1996, 8, 1034-1039.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
U. Manthe, “A time-dependent discrete variable representation for (multiconfiguration) Hartree methods”, JOURNAL OF CHEMICAL PHYSICS, 1996, 105, 6989-6994.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
U. Manthe, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems (Ed.: C. M.), World Scientific Publishing, Singapore, 1996, p. 90.
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
U. Manthe, and F. Matzkies, “Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates”, CHEMICAL PHYSICS LETTERS, 1996, 252, 71-76.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
W. Schoeller, U. Tubbesing, C. Begeman, and J. Strutwolf, “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, 1996, 110, 101-104.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
E. Niecke, P. Becker, A. Fuchs, M. Nieger, T. Schiffer, and W. Schoeller, “Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1996, 110, 613-616.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
W. Schoeller, W. Haug, J. Strutwolf, and T. Busch, “The phospha-2-allyl-system: Electrochemical and quantum chemical investigations”, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996, 92, 1751-1755.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
U. Manthe, “Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets”, CHEMICAL PHYSICS LETTERS, 1995, 241, 497-501.
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
J. Stiehler, Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome, Bielefeld University, Bielefeld (Germany), 1995.
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
W. Schoeller, and U. TUBBESING, “RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1995, 343, 49-55.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
W. Schoeller, B. GOETTE, and U. TUBBESING, “ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE”, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 1995, 8, 742-746.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
W. Schoeller, “ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1995, 332, 225-229.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
W. Schoeller, J. STRUTWOLF, U. TUBBESING, and C. BEGEMANN, “HALOGEN SUBSTITUTION AT PHOSPHORUS IN PHOSPHAALKENES AND PHOSPHASILENES VERSUS BIS(METHYLENE)PHOSPHORANES - A QUANTUM-CHEMICAL EVALUATION OF BONDING PROPERTIES”, JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99, 2329-2334.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
E. NIECKE, A. FUCHS, F. BAUMEISTER, M. NIEGER, and W. Schoeller, “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, 1995, 34, 555-557.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
E. NIECKE, P. BECKER, M. NIEGER, D. STALKE, and W. Schoeller, “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, 1995, 34, 1849-1852.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
U. Manthe, “A new time-dependent approach to the direct calculation of reaction rates”, JOURNAL OF CHEMICAL PHYSICS, 1995, 102, 9205-9213.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641125
W. Schoeller, J. STRUTWOLF, and E. NIECKE, “ON THE ELECTRONIC-STRUCTURES OF THE METAPHOSPHATE (METAPHOSPHITE) ANIONS PX(3)((-))(PX(2)((-))), X=CH2, SIH2, NH, PH, O, S”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1995, 333, 249-260.
PUB | DOI | WoS
 

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