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403 Publikationen

1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Salzgeber, R.F., Manthe, U., Weiss, T., Schlier, C.: Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS. 249, 237-243 (1996).
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
Thelen, V., Schmidt, D., Nieger, M., Niecke, E., Schoeller, W.: Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH. 35, 313-315 (1996).
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
Alcaraz, G., Baceiredo, A., Nieger, M., Schoeller, W., 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, 2458-2462 (1996).
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
Schoeller, W., Strutwolf, J., 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, 674-674 (1996).
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
Schoeller, W., 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, 419-425 (1996).
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Alcaraz, G., Piquet, V., Baceiredo, A., Dahan, F., Schoeller, W., 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, 1060-1065 (1996).
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
Schoeller, W., 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, 673-673 (1996).
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
Strutwolf, J., Schoeller, W.: Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation. ELECTROANALYSIS. 8, 1034-1039 (1996).
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
Manthe, U.: A time-dependent discrete variable representation for (multiconfiguration) Hartree methods. JOURNAL OF CHEMICAL PHYSICS. 105, 6989-6994 (1996).
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Manthe, U.: Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. In: M., C. (ed.) Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. p. 90. World Scientific Publishing, Singapore (1996).
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Manthe, U., Matzkies, F.: Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates. CHEMICAL PHYSICS LETTERS. 252, 71-76 (1996).
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1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Niecke, E., Becker, P., Fuchs, A., Nieger, M., Schiffer, T., Schoeller, W.: 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. 110, p. 613-616. GORDON BREACH SCI PUBL LTD (1996).
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
Schoeller, W., Haug, W., Strutwolf, J., Busch, T.: The phospha-2-allyl-system: Electrochemical and quantum chemical investigations. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS. 92, 1751-1755 (1996).
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1995 | Bielefelder E-Dissertation | PUB-ID: 2306251 OA
Stiehler, J.: Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome. Bielefeld University, Bielefeld (Germany) (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Manthe, U.: Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets. CHEMICAL PHYSICS LETTERS. 241, 497-501 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
Schoeller, W., TUBBESING, U.: RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 343, 49-55 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
Schoeller, W., GOETTE, B., TUBBESING, U.: ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY. 8, 742-746 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
Schoeller, W.: ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 332, 225-229 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
Schoeller, W., STRUTWOLF, J., TUBBESING, U., 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, 2329-2334 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
NIECKE, E., BECKER, P., NIEGER, M., STALKE, D., Schoeller, W.: 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, 1849-1852 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
NIECKE, E., FUCHS, A., BAUMEISTER, F., NIEGER, M., Schoeller, W.: 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, 555-557 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
Manthe, U.: A new time-dependent approach to the direct calculation of reaction rates. JOURNAL OF CHEMICAL PHYSICS. 102, 9205-9213 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640583
Schoeller, W.: VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE. CHEMICAL PHYSICS LETTERS. 241, 21-25 (1995).
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641125
Schoeller, W., STRUTWOLF, J., NIECKE, E.: 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. 333, 249-260 (1995).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275
Manthe, U.: Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states. JOURNAL OF CHEMICAL PHYSICS. 101, 2652-2653 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642373
Schoeller, W., BUSCH, T.: ON THE ELECTRONIC-STRUCTURE OF THE CATIONS, RADICALS AND ANIONS OF H2SIP, H2PSI AND RELATED-COMPOUNDS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. 119, 27-40 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641856
GALLIOT, C., CAMINADE, A.M., DAHAN, F., MAJORAL, J.P., Schoeller, W.: PHOSPHORUS-CONTAINING N-METHYLENEAMINE TYPE COMPOUNDS - SYNTHESIS, STRUCTURE, AND REACTIVITY. INORGANIC CHEMISTRY. 33, 6351-6356 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644234
DAVID, G., NIECKE, E., NIEGER, M., RADSECK, J., Schoeller, W.: DONOR STABILIZATION, TRANSFER-REACTIONS, AND BONDING PROPERTIES OF A METHYLENEDIYLPHOSPHENIUM ION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 116, 2191-2192 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643798
Schoeller, W., BUSCH, T.: ELECTRONIC-STRUCTURE OF THE DISILENYL RADICAL-ANION. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY. 7, 251-255 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642571
DAVID, G., VONDERGONNA, V., NIECKE, E., BUSCH, T., Schoeller, W., RADEMACHER, P.: SPECTROSCOPIC INVESTIGATIONS ON IMINOPHOSPHANES AND METHYLENEPHOSPHANES. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS. 90, 2611-2616 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643036
GUDAT, D., HOFFBAUER, W., NIECKE, E., Schoeller, W., FLEISCHER, U., KUTZELNIGG, W.: 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. 116, 7325-7331 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644135
Schoeller, W., STRUTWOLF, J.: ON THE ELECTRONIC HYPERSURFACE OF THE METHYLENEPHOSPHENIUM CATION. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 111, 127-137 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
Vef, A., Manthe, U., Gütlich, P., Hauser, A.: 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. 101, 9326-9332 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
Hammerich, A.D., Manthe, U., Kosloff, R., Meyer, H.D., Cederbaum, L.S.: Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS. 101, 5623-5646 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642096
NIECKE, E., FROST, M., NIEGER, M., VONDERGONNA, V., RUBAN, A., Schoeller, W.: MONOMERIC TRIS(IMINO)METAPHOSPHATES. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH. 33, 2111-2113 (1994).
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271
Manthe, U., Seideman, T., Miller, W.H.: 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. 101, 4759-4768 (1994).
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645358
Schoeller, W.: SMALL RING CYCLOPHOSPHENES - A THEORETICAL EVALUATION OF BONDING PROPERTIES. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 103, 61-66 (1993).
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645864
Schoeller, W., BUSCH, T.: AZA-SUBSTITUTION VERSUS PHOSPHA-SUBSTITUTION IN CYCLOBUTADIENE - A THEORETICAL EVALUATION OF BONDING PROPERTIES. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH. 32, 617-619 (1993).
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646420
NIECKE, E., DETSCH, R., NIEGER, M., REICHERT, F., Schoeller, W.: FROM COVALENT TO IONIC BONDING - SPONTANEOUS BOND-DISSOCIATION IN OXY-SUBSTITUTED IMINOPHOSPHANES. BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE. 130, 25-31 (1993).
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1993 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1645157
Schoeller, W., BUSCH, T., HAUG, W., STRUTWOLF, J.: PHOSPHORUS IN STRAINED RING-SYSTEMS. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 77, 645-648 (1993).
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645486
DAVID, G., NIECKE, E., NIEGER, M., VONDERGONNA, V., Schoeller, W.: [N+2]-CYCLOADDITION REACTIONS OF THE (ARYLIMINO)PHOSPHENIUM ION, [PNAR]+ - KATIONIC PN HETEROCYCLES WITH UNUSUAL STRUCTURE AND BONDING SITUATION. CHEMISCHE BERICHTE-RECUEIL. 126, 1513-1517 (1993).
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277
Manthe, U., Seideman, T., Miller, W.H.: Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction. JOURNAL OF CHEMICAL PHYSICS. 99, 10078-10081 (1993).
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284
Manthe, U., Hammerich, A.D.: Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide. CHEMICAL PHYSICS LETTERS. 211, 7-14 (1993).
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646980
Schoeller, W., STRUTWOLF, J., HAUG, W., BUSCH, T.: ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY. JOURNAL OF COMPUTATIONAL CHEMISTRY. 14, 3-7 (1993).
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644939
Schoeller, W., HAUG, W., STRUTWOLF, J.: ON THE ELECTRONIC HYPERSURFACE OF THE PHOSPHIRANYL CATION - A THEORETICAL-STUDY. BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE. 130, 636-641 (1993).
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
Manthe, U., Miller, W.H.: The Cumulative Reaction Probability as Eigenvalue Problem. JOURNAL OF CHEMICAL PHYSICS. 99, 3411-3419 (1993).
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1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287
Manthe, U., Meyer, H.D., Cederbaum, L.S.: Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2. JOURNAL OF CHEMICAL PHYSICS. 97, 9062-9071 (1992).
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1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
H.-D., M., Manthe, U., J., K., L. S., C.: Approximate methods for time evolution of wave packets. In: J., B. and L., L. (eds.) Time-dependent Quantum Molecular Dynamics. p. 223. Plenum Press, New York (1992).
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1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647965
DETSCH, R., NIECKE, E., NIEGER, M., Schoeller, W.: MONOMER AND DIMER 1,3-DIAZA-2-PHOSPHAALLYLLITHIUM COMPLEXES - STRUCTURES AND AMBIDENT REACTIVITY. CHEMISCHE BERICHTE-RECUEIL. 125, 1119-1124 (1992).
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1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647877
Schoeller, W., BUSCH, T.: BIS(METHYLENE)PHOSPHORANE AND RELATED-COMPOUNDS - ELECTROCYCLIZATION TO RING-SYSTEMS. CHEMISCHE BERICHTE-RECUEIL. 125, 1319-1323 (1992).
PUB | DOI | WoS
 

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