Please note that PUB no longer supports Internet Explorer versions 8 or 9 (or earlier).

We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.

403 Publikationen

1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Salzgeber, RF, Manthe, Uwe, Weiss, T, and Schlier, C. 1996. “Improved L(2)-stabilization theory to compute resonances under multichannel conditions”. CHEMICAL PHYSICS LETTERS 249 (3-4): 237-243.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
Thelen, V, Schmidt, D, Nieger, M, Niecke, E, and Schoeller, Wolfgang. 1996. “Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 35 (3): 313-315.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
Alcaraz, G, Baceiredo, A, Nieger, M, Schoeller, Wolfgang, and Bertrand, G. 1996. “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): 2458-2462.
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
Schoeller, Wolfgang, Strutwolf, J, and Niecke, E. 1996. “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): 674-674.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
Schoeller, Wolfgang, and Tubbesing, U. 1996. “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): 419-425.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Alcaraz, G, Piquet, V, Baceiredo, A, Dahan, F, Schoeller, Wolfgang, and Bertrand, G. 1996. “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): 1060-1065.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
Schoeller, Wolfgang, and Strutwolf, J. 1996. “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): 673-673.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
Strutwolf, J, and Schoeller, Wolfgang. 1996. “Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation”. ELECTROANALYSIS 8 (11): 1034-1039.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
Manthe, Uwe. 1996. “A time-dependent discrete variable representation for (multiconfiguration) Hartree methods”. JOURNAL OF CHEMICAL PHYSICS 105 (16): 6989-6994.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Manthe, Uwe. 1996. “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 Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, ed. Chergui M., 90. Singapore: World Scientific Publishing.
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Manthe, Uwe, and Matzkies, F. 1996. “Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates”. CHEMICAL PHYSICS LETTERS 252 (1-2): 71-76.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Niecke, E, Becker, P, Fuchs, A, Nieger, M, Schiffer, T, and Schoeller, Wolfgang. 1996. “Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds”. In Phosphorus, Sulfur, and Silicon and the Related Elements, 110:613-616. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. GORDON BREACH SCI PUBL LTD.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
Schoeller, Wolfgang, Haug, W, Strutwolf, J, and Busch, T. 1996. “The phospha-2-allyl-system: Electrochemical and quantum chemical investigations”. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 92 (10): 1751-1755.
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251 OA
Stiehler, Johannes. 1995. Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome. Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Manthe, Uwe. 1995. “Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets”. CHEMICAL PHYSICS LETTERS 241 (5-6): 497-501.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
Schoeller, Wolfgang, and TUBBESING, U. 1995. “RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 343: 49-55.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
Schoeller, Wolfgang, GOETTE, B, and TUBBESING, U. 1995. “ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE”. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 8 (11): 742-746.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
Schoeller, Wolfgang. 1995. “ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 332 (3): 225-229.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
Schoeller, Wolfgang, STRUTWOLF, J, TUBBESING, U, and BEGEMANN, C. 1995. “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): 2329-2334.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
NIECKE, E, BECKER, P, NIEGER, M, STALKE, D, and Schoeller, Wolfgang. 1995. “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): 1849-1852.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
NIECKE, E, FUCHS, A, BAUMEISTER, F, NIEGER, M, and Schoeller, Wolfgang. 1995. “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): 555-557.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
Manthe, Uwe. 1995. “A new time-dependent approach to the direct calculation of reaction rates”. JOURNAL OF CHEMICAL PHYSICS 102 (23): 9205-9213.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640583
Schoeller, Wolfgang. 1995. “VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE”. CHEMICAL PHYSICS LETTERS 241 (1-2): 21-25.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641125
Schoeller, Wolfgang, STRUTWOLF, J, and NIECKE, E. 1995. “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 (3): 249-260.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275
Manthe, Uwe. 1994. “Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states”. JOURNAL OF CHEMICAL PHYSICS 101 (3): 2652-2653.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641856
GALLIOT, C, CAMINADE, AM, DAHAN, F, MAJORAL, JP, and Schoeller, Wolfgang. 1994. “PHOSPHORUS-CONTAINING N-METHYLENEAMINE TYPE COMPOUNDS - SYNTHESIS, STRUCTURE, AND REACTIVITY”. INORGANIC CHEMISTRY 33 (26): 6351-6356.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642373
Schoeller, Wolfgang, and BUSCH, T. 1994. “ON THE ELECTRONIC-STRUCTURE OF THE CATIONS, RADICALS AND ANIONS OF H2SIP, H2PSI AND RELATED-COMPOUNDS”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 119 (1): 27-40.
PUB | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644234
DAVID, G, NIECKE, E, NIEGER, M, RADSECK, J, and Schoeller, Wolfgang. 1994. “DONOR STABILIZATION, TRANSFER-REACTIONS, AND BONDING PROPERTIES OF A METHYLENEDIYLPHOSPHENIUM ION”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 116 (5): 2191-2192.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643798
Schoeller, Wolfgang, and BUSCH, T. 1994. “ELECTRONIC-STRUCTURE OF THE DISILENYL RADICAL-ANION”. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 7 (5): 251-255.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642571
DAVID, G, VONDERGONNA, V, NIECKE, E, BUSCH, T, Schoeller, Wolfgang, and RADEMACHER, P. 1994. “SPECTROSCOPIC INVESTIGATIONS ON IMINOPHOSPHANES AND METHYLENEPHOSPHANES”. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 90 (18): 2611-2616.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643036
GUDAT, D, HOFFBAUER, W, NIECKE, E, Schoeller, Wolfgang, FLEISCHER, U, and KUTZELNIGG, W. 1994. “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 (16): 7325-7331.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644135
Schoeller, Wolfgang, and STRUTWOLF, J. 1994. “ON THE ELECTRONIC HYPERSURFACE OF THE METHYLENEPHOSPHENIUM CATION”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 111: 127-137.
PUB | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
Vef, A, Manthe, Uwe, Gütlich, P, and Hauser, A. 1994. “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 (11): 9326-9332.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
Hammerich, AD, Manthe, Uwe, Kosloff, R, Meyer, HD, and Cederbaum, LS. 1994. “Time-dependent photodissociation of methyl iodide with five active modes”. JOURNAL OF CHEMICAL PHYSICS 101 (7): 5623-5646.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642096
NIECKE, E, FROST, M, NIEGER, M, VONDERGONNA, V, RUBAN, A, and Schoeller, Wolfgang. 1994. “MONOMERIC TRIS(IMINO)METAPHOSPHATES”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 33 (20): 2111-2113.
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271
Manthe, Uwe, Seideman, T., and Miller, W. H. 1994. “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 (6): 4759-4768.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645358
Schoeller, Wolfgang. 1993. “SMALL RING CYCLOPHOSPHENES - A THEORETICAL EVALUATION OF BONDING PROPERTIES”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 103 (1-2): 61-66.
PUB | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645864
Schoeller, Wolfgang, and BUSCH, T. 1993. “AZA-SUBSTITUTION VERSUS PHOSPHA-SUBSTITUTION IN CYCLOBUTADIENE - A THEORETICAL EVALUATION OF BONDING PROPERTIES”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 32 (4): 617-619.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646420
NIECKE, E, DETSCH, R, NIEGER, M, REICHERT, F, and Schoeller, Wolfgang. 1993. “FROM COVALENT TO IONIC BONDING - SPONTANEOUS BOND-DISSOCIATION IN OXY-SUBSTITUTED IMINOPHOSPHANES”. BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE 130 (1): 25-31.
PUB | WoS
 
1993 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1645157
Schoeller, Wolfgang, BUSCH, T, HAUG, W, and STRUTWOLF, J. 1993. “PHOSPHORUS IN STRAINED RING-SYSTEMS”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 77 (1-4): 645-648.
PUB | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645486
DAVID, G, NIECKE, E, NIEGER, M, VONDERGONNA, V, and Schoeller, Wolfgang. 1993. “[N+2]-CYCLOADDITION REACTIONS OF THE (ARYLIMINO)PHOSPHENIUM ION, [PNAR]+ - KATIONIC PN HETEROCYCLES WITH UNUSUAL STRUCTURE AND BONDING SITUATION”. CHEMISCHE BERICHTE-RECUEIL 126 (7): 1513-1517.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277
Manthe, Uwe, Seideman, T, and Miller, WH. 1993. “Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction”. JOURNAL OF CHEMICAL PHYSICS 99 (12): 10078-10081.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284
Manthe, Uwe, and Hammerich, AD. 1993. “Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide”. CHEMICAL PHYSICS LETTERS 211 (1): 7-14.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646980
Schoeller, Wolfgang, STRUTWOLF, J, HAUG, W, and BUSCH, T. 1993. “ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY”. JOURNAL OF COMPUTATIONAL CHEMISTRY 14 (1): 3-7.
PUB | DOI | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644939
Schoeller, Wolfgang, HAUG, W, and STRUTWOLF, J. 1993. “ON THE ELECTRONIC HYPERSURFACE OF THE PHOSPHIRANYL CATION - A THEORETICAL-STUDY”. BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE 130 (5): 636-641.
PUB | WoS
 
1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
Manthe, Uwe, and Miller, WH. 1993. “The Cumulative Reaction Probability as Eigenvalue Problem”. JOURNAL OF CHEMICAL PHYSICS 99 (5): 3411-3419.
PUB | DOI | WoS
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287
Manthe, Uwe, Meyer, HD, and Cederbaum, LS. 1992. “Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2”. JOURNAL OF CHEMICAL PHYSICS 97 (12): 9062-9071.
PUB | DOI | WoS
 
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
H.-D., Meyer, Manthe, Uwe, J., Kucar, and L. S., Cederbaum. 1992. “Approximate methods for time evolution of wave packets”. In Time-dependent Quantum Molecular Dynamics, ed. Broeckhove J. and Lathouwers L., 223. New York: Plenum Press.
PUB
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647965
DETSCH, R, NIECKE, E, NIEGER, M, and Schoeller, Wolfgang. 1992. “MONOMER AND DIMER 1,3-DIAZA-2-PHOSPHAALLYLLITHIUM COMPLEXES - STRUCTURES AND AMBIDENT REACTIVITY”. CHEMISCHE BERICHTE-RECUEIL 125 (5): 1119-1124.
PUB | DOI | WoS
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647877
Schoeller, Wolfgang, and BUSCH, T. 1992. “BIS(METHYLENE)PHOSPHORANE AND RELATED-COMPOUNDS - ELECTROCYCLIZATION TO RING-SYSTEMS”. CHEMISCHE BERICHTE-RECUEIL 125 (6): 1319-1323.
PUB | DOI | WoS
 

Filter und Suchbegriffe

department=17982

Suche

Publikationen filtern

Darstellung / Sortierung

Zitationsstil: chicago

Export / Einbettung