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400 Publikationen

1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko AB, Schoeller W, Povolotskii MI (1999)
Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2.
MAGNETIC RESONANCE IN CHEMISTRY 37(8): 551-563.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Eisfeld W, Regitz M (1998)
Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes.
JOURNAL OF ORGANIC CHEMISTRY 63(9): 2814-2823.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Schoeller W, Sundermann A (1998)
Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation.
INORGANIC CHEMISTRY 37(12): 3034-3039.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Sundermann A, Reiher M, Schoeller W (1998)
Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (3): 305-310.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller W, Tubbesing U, Rozhenko AB (1998)
1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (7): 951-955.
PUB | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt H, Keitemeyer S, Neumann B, Stammler H-G, Schoeller W, Jutzi P (1998)
Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand.
ORGANOMETALLICS 17(11): 2149-2151.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
Schoeller W (1998)
On the electronic structure of dihalogenophosphenium cations.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 422(1-3): 285-291.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt O, Fuchs A, Gudat D, Nieger M, Hoffbauer W, Niecke E, Schoeller W (1998)
Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 37(7): 949-952.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
Meier C, Engel V, Manthe U (1998)
An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses.
JOURNAL OF CHEMICAL PHYSICS 109(1): 36-41.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Manthe U, Matzkies F (1998)
Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN.
CHEMICAL PHYSICS LETTERS 282(5-6): 442-449.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
Gerdts T, Manthe U (1998)
A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine.
CHEMICAL PHYSICS LETTERS 295(3): 167-174.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Pesce L, Gerdts Y, Manthe U, Saalfrank P (1998)
Variational wave packet method for dissipative photodesorption problems.
CHEMICAL PHYSICS LETTERS 288(2-4): 383-390.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Matzkies F, Manthe U (1998)
Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH.
JOURNAL OF CHEMICAL PHYSICS 108(12): 4828-4836.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Canac Y, Bourissou D, Baceiredo A, Gornitzka H, Schoeller W, Bertrand G (1998)
Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds.
SCIENCE 279(5359): 2080-2082.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Siemeling U, Turk T, Schoeller W, Redshaw C, Gibson VC (1998)
Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring.
INORGANIC CHEMISTRY 37(18): 4738-4739.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
Schoeller W, Tubbesing U (1998)
The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation.
INORGANIC CHEMISTRY 37(13): 3183-3185.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
Gerdts T, Manthe U (1997)
The resonance Raman spectrum of CH3I: An application of the MCTDH approach.
JOURNAL OF CHEMICAL PHYSICS 107(17): 6584-6593.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
Schoeller W, Schneider R (1997)
Donor complexes of silylene, germylene, and stannylene.
CHEMISCHE BERICHTE-RECUEIL 130(7): 1013-1020.
PUB | DOI | WoS
 
1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
Rosenberger M (1997)
Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
Schrodel HP, Noth H, SchmidtAmelunxen M, Schoeller W, Schmidpeter A (1997)
An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane.
CHEMISCHE BERICHTE-RECUEIL 130(12): 1801-1805.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Canac Y, Baceiredo A, Schoeller W, Gigmes D, Bertrand G (1997)
A room temperature stable 1,3-diphosphaallyl radical.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 119(32): 7579-7580.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
Strutwolf J, Schoeller W (1997)
Digital simulation of potential step experiments using the extrapolation method.
ELECTROANALYSIS 9(18): 1403-1408.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
Gerdts T, Manthe U (1997)
A wave packet approach to the Liouville-von Neumann equation for dissipative systems.
JOURNAL OF CHEMICAL PHYSICS 106(8): 3017-3023.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
Matzkies F, Manthe U (1997)
A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants.
JOURNAL OF CHEMICAL PHYSICS 106(7): 2646-2653.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
Andrae D (1997)
Recursive evaluation of expectation values (r(k)) for arbitrary states of the relativistic one-electron atom.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 30(20): 4435-4451.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
Andrae D, Hinze J (1997)
Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 63(1): 65-91.
PUB | WoS
 
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 | 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 | 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: 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: 1638204
Schoeller W, Tubbesing U, Begeman C, Strutwolf J (1996)
Cation and anion stabilities of low-coordinated ii-bonded phosphorus systems. An ab initio quantum chemical investigation.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 110(1-4): 101-104.
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 | 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 | Bielefelder E-Dissertation | PUB-ID: 2306251
Stiehler J (1995)
Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
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
 

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