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403 Publikationen

1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
R.F. Salzgeber, et al., “Improved L(2)-stabilization theory to compute resonances under multichannel conditions”, CHEMICAL PHYSICS LETTERS, vol. 249, 1996, pp. 237-243.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
V. Thelen, et al., “Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, vol. 35, 1996, pp. 313-315.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
G. Alcaraz, et al., “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, vol. 35, 1996, pp. 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, vol. 111, 1996, pp. 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, vol. 129, 1996, pp. 419-425.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
G. Alcaraz, et al., “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, vol. 118, 1996, pp. 1060-1065.
PUB | DOI | WoS
 
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, vol. 111, 1996, pp. 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, vol. 8, 1996, pp. 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, vol. 105, 1996, pp. 6989-6994.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
U. Manthe, “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, C. M., ed., Singapore: World Scientific Publishing, 1996, pp.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, vol. 252, 1996, pp. 71-76.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
E. Niecke, et al., “Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds”, Phosphorus, Sulfur, and Silicon and the Related Elements, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 110, GORDON BREACH SCI PUBL LTD, 1996, pp.613-616.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
W. Schoeller, et al., “The phospha-2-allyl-system: Electrochemical and quantum chemical investigations”, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, vol. 92, 1996, pp. 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 (Germany): Bielefeld University, 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, vol. 241, 1995, pp. 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, vol. 343, 1995, pp. 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, vol. 8, 1995, pp. 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, vol. 332, 1995, pp. 225-229.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
W. Schoeller, et al., “HALOGEN SUBSTITUTION AT PHOSPHORUS IN PHOSPHAALKENES AND PHOSPHASILENES VERSUS BIS(METHYLENE)PHOSPHORANES - A QUANTUM-CHEMICAL EVALUATION OF BONDING PROPERTIES”, JOURNAL OF PHYSICAL CHEMISTRY, vol. 99, 1995, pp. 2329-2334.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
E. NIECKE, et al., “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, vol. 34, 1995, pp. 1849-1852.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
E. NIECKE, et al., “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, vol. 34, 1995, pp. 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, vol. 102, 1995, pp. 9205-9213.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640583
W. Schoeller, “VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE”, CHEMICAL PHYSICS LETTERS, vol. 241, 1995, pp. 21-25.
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, vol. 333, 1995, pp. 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, vol. 101, 1994, pp. 2652-2653.
PUB | DOI | WoS
 
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, vol. 119, 1994, pp. 27-40.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641856
C. GALLIOT, et al., “PHOSPHORUS-CONTAINING N-METHYLENEAMINE TYPE COMPOUNDS - SYNTHESIS, STRUCTURE, AND REACTIVITY”, INORGANIC CHEMISTRY, vol. 33, 1994, pp. 6351-6356.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644234
G. DAVID, et al., “DONOR STABILIZATION, TRANSFER-REACTIONS, AND BONDING PROPERTIES OF A METHYLENEDIYLPHOSPHENIUM ION”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 116, 1994, pp. 2191-2192.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643798
W. Schoeller and T. BUSCH, “ELECTRONIC-STRUCTURE OF THE DISILENYL RADICAL-ANION”, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, vol. 7, 1994, pp. 251-255.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642571
G. DAVID, et al., “SPECTROSCOPIC INVESTIGATIONS ON IMINOPHOSPHANES AND METHYLENEPHOSPHANES”, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, vol. 90, 1994, pp. 2611-2616.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643036
D. GUDAT, et al., “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, vol. 116, 1994, pp. 7325-7331.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644135
W. Schoeller and J. STRUTWOLF, “ON THE ELECTRONIC HYPERSURFACE OF THE METHYLENEPHOSPHENIUM CATION”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 111, 1994, pp. 127-137.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
A. Vef, et al., “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, vol. 101, 1994, pp. 9326-9332.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
A.D. Hammerich, et al., “Time-dependent photodissociation of methyl iodide with five active modes”, JOURNAL OF CHEMICAL PHYSICS, vol. 101, 1994, pp. 5623-5646.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642096
E. NIECKE, et al., “MONOMERIC TRIS(IMINO)METAPHOSPHATES”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, vol. 33, 1994, pp. 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, vol. 101, 1994, pp. 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, vol. 103, 1993, pp. 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, vol. 32, 1993, pp. 617-619.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646420
E. NIECKE, et al., “FROM COVALENT TO IONIC BONDING - SPONTANEOUS BOND-DISSOCIATION IN OXY-SUBSTITUTED IMINOPHOSPHANES”, BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE, vol. 130, 1993, pp. 25-31.
PUB | WoS
 
1993 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1645157
W. Schoeller, et al., “PHOSPHORUS IN STRAINED RING-SYSTEMS”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 77, 1993, pp. 645-648.
PUB | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645486
G. DAVID, et al., “[N+2]-CYCLOADDITION REACTIONS OF THE (ARYLIMINO)PHOSPHENIUM ION, [PNAR]+ - KATIONIC PN HETEROCYCLES WITH UNUSUAL STRUCTURE AND BONDING SITUATION”, CHEMISCHE BERICHTE-RECUEIL, vol. 126, 1993, pp. 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, vol. 99, 1993, pp. 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, vol. 211, 1993, pp. 7-14.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646980
W. Schoeller, et al., “ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY”, JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 14, 1993, pp. 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, vol. 130, 1993, pp. 636-641.
PUB | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
U. Manthe and W.H. Miller, “The Cumulative Reaction Probability as Eigenvalue Problem”, JOURNAL OF CHEMICAL PHYSICS, vol. 99, 1993, pp. 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, vol. 97, 1992, pp. 9062-9071.
PUB | DOI | WoS
 
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
M. H.-D., et al., “Approximate methods for time evolution of wave packets”, Time-dependent Quantum Molecular Dynamics, B. J. and L. L., eds., New York: Plenum Press, 1992, pp.223.
PUB
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647965
R. DETSCH, et al., “MONOMER AND DIMER 1,3-DIAZA-2-PHOSPHAALLYLLITHIUM COMPLEXES - STRUCTURES AND AMBIDENT REACTIVITY”, CHEMISCHE BERICHTE-RECUEIL, vol. 125, 1992, pp. 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, vol. 125, 1992, pp. 1319-1323.
PUB | DOI | WoS
 

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