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403 Publikationen

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.
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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.
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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.
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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: 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 | Bielefelder E-Dissertation | PUB-ID: 2306251 OA
J. Stiehler, Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome, Bielefeld University, Bielefeld (Germany), 1995.
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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 | 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.
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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.
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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.
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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: 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: 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: 1897258
U. Manthe, “A new time-dependent approach to the direct calculation of reaction rates”, JOURNAL OF CHEMICAL PHYSICS, 1995, 102, 9205-9213.
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640583
W. Schoeller, “VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE”, CHEMICAL PHYSICS LETTERS, 1995, 241, 21-25.
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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.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275
U. Manthe, “Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states”, JOURNAL OF CHEMICAL PHYSICS, 1994, 101, 2652-2653.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641856
C. GALLIOT, A. M. CAMINADE, F. DAHAN, J. P. MAJORAL, and W. Schoeller, “PHOSPHORUS-CONTAINING N-METHYLENEAMINE TYPE COMPOUNDS - SYNTHESIS, STRUCTURE, AND REACTIVITY”, INORGANIC CHEMISTRY, 1994, 33, 6351-6356.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642373
W. Schoeller, and T. BUSCH, “ON THE ELECTRONIC-STRUCTURE OF THE CATIONS, RADICALS AND ANIONS OF H2SIP, H2PSI AND RELATED-COMPOUNDS”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 119, 27-40.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644234
G. DAVID, E. NIECKE, M. NIEGER, J. RADSECK, and W. Schoeller, “DONOR STABILIZATION, TRANSFER-REACTIONS, AND BONDING PROPERTIES OF A METHYLENEDIYLPHOSPHENIUM ION”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116, 2191-2192.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643798
W. Schoeller, and T. BUSCH, “ELECTRONIC-STRUCTURE OF THE DISILENYL RADICAL-ANION”, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 1994, 7, 251-255.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642571
G. DAVID, V. VONDERGONNA, E. NIECKE, T. BUSCH, W. Schoeller, and P. RADEMACHER, “SPECTROSCOPIC INVESTIGATIONS ON IMINOPHOSPHANES AND METHYLENEPHOSPHANES”, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1994, 90, 2611-2616.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643036
D. GUDAT, W. HOFFBAUER, E. NIECKE, W. Schoeller, U. FLEISCHER, and W. KUTZELNIGG, “P-31 SOLID-STATE NMR-STUDY OF IMINOPHOSPHINES - INFLUENCE OF ELECTRONIC-STRUCTURE AND CONFIGURATION OF THE DOUBLE-BOND ON PHOSPHORUS SHIELDING”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116, 7325-7331.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644135
W. Schoeller, and J. STRUTWOLF, “ON THE ELECTRONIC HYPERSURFACE OF THE METHYLENEPHOSPHENIUM CATION”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1994, 111, 127-137.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
A. Vef, U. Manthe, P. Gütlich, and A. Hauser, “Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH)”, JOURNAL OF CHEMICAL PHYSICS, 1994, 101, 9326-9332.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
A. D. Hammerich, U. Manthe, R. Kosloff, H. D. Meyer, and L. S. Cederbaum, “Time-dependent photodissociation of methyl iodide with five active modes”, JOURNAL OF CHEMICAL PHYSICS, 1994, 101, 5623-5646.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642096
E. NIECKE, M. FROST, M. NIEGER, V. VONDERGONNA, A. RUBAN, and W. Schoeller, “MONOMERIC TRIS(IMINO)METAPHOSPHATES”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1994, 33, 2111-2113.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271
U. Manthe, T. Seideman, and W. H. Miller, “Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models”, JOURNAL OF CHEMICAL PHYSICS, 1994, 101, 4759-4768.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645358
W. Schoeller, “SMALL RING CYCLOPHOSPHENES - A THEORETICAL EVALUATION OF BONDING PROPERTIES”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1993, 103, 61-66.
PUB | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645864
W. Schoeller, and T. BUSCH, “AZA-SUBSTITUTION VERSUS PHOSPHA-SUBSTITUTION IN CYCLOBUTADIENE - A THEORETICAL EVALUATION OF BONDING PROPERTIES”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1993, 32, 617-619.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646420
E. NIECKE, R. DETSCH, M. NIEGER, F. REICHERT, and W. Schoeller, “FROM COVALENT TO IONIC BONDING - SPONTANEOUS BOND-DISSOCIATION IN OXY-SUBSTITUTED IMINOPHOSPHANES”, BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE, 1993, 130, 25-31.
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1993 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1645157
W. Schoeller, T. BUSCH, W. HAUG, and J. STRUTWOLF, “PHOSPHORUS IN STRAINED RING-SYSTEMS”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1993, 77, 645-648.
PUB | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645486
G. DAVID, E. NIECKE, M. NIEGER, V. VONDERGONNA, and W. Schoeller, “[N+2]-CYCLOADDITION REACTIONS OF THE (ARYLIMINO)PHOSPHENIUM ION, [PNAR]+ - KATIONIC PN HETEROCYCLES WITH UNUSUAL STRUCTURE AND BONDING SITUATION”, CHEMISCHE BERICHTE-RECUEIL, 1993, 126, 1513-1517.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277
U. Manthe, T. Seideman, and W. H. Miller, “Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction”, JOURNAL OF CHEMICAL PHYSICS, 1993, 99, 10078-10081.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284
U. Manthe, and A. D. Hammerich, “Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide”, CHEMICAL PHYSICS LETTERS, 1993, 211, 7-14.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646980
W. Schoeller, J. STRUTWOLF, W. HAUG, and T. BUSCH, “ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY”, JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14, 3-7.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644939
W. Schoeller, W. HAUG, and J. STRUTWOLF, “ON THE ELECTRONIC HYPERSURFACE OF THE PHOSPHIRANYL CATION - A THEORETICAL-STUDY”, BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE, 1993, 130, 636-641.
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
U. Manthe, and W. H. Miller, “The Cumulative Reaction Probability as Eigenvalue Problem”, JOURNAL OF CHEMICAL PHYSICS, 1993, 99, 3411-3419.
PUB | DOI | WoS
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287
U. Manthe, H. D. Meyer, and L. S. Cederbaum, “Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2”, JOURNAL OF CHEMICAL PHYSICS, 1992, 97, 9062-9071.
PUB | DOI | WoS
 
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
M. H.-D., U. Manthe, K. J., and C. L. S., in Time-dependent Quantum Molecular Dynamics (Eds.: B. J., L. L.), Plenum Press, New York, 1992, p. 223.
PUB
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647965
R. DETSCH, E. NIECKE, M. NIEGER, and W. Schoeller, “MONOMER AND DIMER 1,3-DIAZA-2-PHOSPHAALLYLLITHIUM COMPLEXES - STRUCTURES AND AMBIDENT REACTIVITY”, CHEMISCHE BERICHTE-RECUEIL, 1992, 125, 1119-1124.
PUB | DOI | WoS
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647877
W. Schoeller, and T. BUSCH, “BIS(METHYLENE)PHOSPHORANE AND RELATED-COMPOUNDS - ELECTROCYCLIZATION TO RING-SYSTEMS”, CHEMISCHE BERICHTE-RECUEIL, 1992, 125, 1319-1323.
PUB | DOI | WoS
 

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