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 U, Weiss T, 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, Schoeller W (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 W, 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 W, Strutwolf J, 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 W, 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 W, 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 W, 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, Schoeller W (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 U (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 U (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. M. C (Ed); Singapore: World Scientific Publishing: 90.
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Manthe U, 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, Schoeller W (1996)
Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 110(1-4): 613-616.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
Schoeller W, Haug W, Strutwolf J, 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 J (1995)
Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Manthe U (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 W, 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 W, GOETTE B, 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 W (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 W, STRUTWOLF J, TUBBESING U, 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, Schoeller W (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, Schoeller W (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 U (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 W (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 W, STRUTWOLF J, 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 U (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, Schoeller W (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 W, 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, Schoeller W (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 W, 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 W, 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 W, FLEISCHER U, 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 W, 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 U, Gütlich P, 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 U, Kosloff R, Meyer HD, 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, Schoeller W (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 U, Seideman T, Miller WH (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 W (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 W, 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, Schoeller W (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 W, BUSCH T, HAUG W, 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, Schoeller W (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 U, Seideman T, 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 U, 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 W, STRUTWOLF J, HAUG W, 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 W, HAUG W, 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 U, 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 U, Meyer HD, 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. M, Manthe U, J. K, L. S. C (1992)
Approximate methods for time evolution of wave packets.
In: Time-dependent Quantum Molecular Dynamics. J. B, L. L (Eds); New York: Plenum Press: 223.
PUB
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647965
DETSCH R, NIECKE E, NIEGER M, Schoeller W (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 W, 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: bio1

Export / Einbettung