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400 Publikationen

1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko, A. B., Schoeller, W., & Povolotskii, M. I. (1999). Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2. MAGNETIC RESONANCE IN CHEMISTRY, 37(8), 551-563. doi:10.1002/(SICI)1097-458X(199908)37:8<551::AID-MRC503>3.0.CO;2-3
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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. doi:10.1021/jo971441c
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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. doi:10.1021/ic9712129
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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. doi:10.1002/(SICI)1099-0682(199803)1998:3<305::AID-EJIC305>3.0.CO;2-0
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller, W., Tubbesing, U., & Rozhenko, A. B. (1998). 1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(7), 951-955.
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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. doi:10.1021/om980156w
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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. doi:10.1016/S0166-1280(97)00108-5
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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. doi:10.1002/(SICI)1521-3773(19980420)37:7<949::AID-ANIE949>3.0.CO;2-H
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. doi:10.1063/1.476537
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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. doi:10.1016/S0009-2614(97)01236-0
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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. doi:10.1016/S0009-2614(98)00959-2
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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. doi:10.1016/S0009-2614(98)00313-3
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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. doi:10.1063/1.475892
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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. doi:10.1126/science.279.5359.2080
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Siemeling, U., Turk, T., Schoeller, W., Redshaw, C., & Gibson, V. C. (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. doi:10.1021/ic9800381
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. doi:10.1021/ic9701524
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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. doi:10.1063/1.474901
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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. doi:10.1002/cber.19971300731
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1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
Rosenberger, M. (1997). Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. Bielefeld (Germany): Bielefeld University.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
Schrodel, H. P., Noth, H., SchmidtAmelunxen, M., Schoeller, W., & Schmidpeter, A. (1997). An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane. CHEMISCHE BERICHTE-RECUEIL, 130(12), 1801-1805. doi:10.1002/cber.19971301215
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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. doi:10.1021/ja970584d
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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. doi:10.1002/elan.1140091806
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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. doi:10.1063/1.473075
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. doi:10.1063/1.473359
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. doi:10.1088/0953-4075/30/20/008
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.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Salzgeber, R. F., 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. doi:10.1016/0009-2614(95)01390-3
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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. doi:10.1002/anie.199603131
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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. doi:10.1021/ic951474f
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. doi:10.1002/cber.19961290410
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.
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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. doi:10.1021/ja9532143
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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.
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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. doi:10.1002/elan.1140081111
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. doi:10.1063/1.471847
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 C. M. (Ed.), Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems (p. 90). Singapore: World Scientific Publishing.
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. doi:10.1016/S0009-2614(96)00189-3
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. doi:10.1080/10426509608046208
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. doi:10.1080/10426509608046336
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. doi:10.1039/ft9969201751
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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. doi:10.1016/0009-2614(95)00689-2
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1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
Stiehler, J. (1995). Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome. Bielefeld (Germany): Bielefeld University.
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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. doi:10.1016/0166-1280(95)90523-5
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. doi:10.1002/poc.610081107
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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. doi:10.1021/j100008a014
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. doi:10.1002/anie.199518491
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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. doi:10.1002/anie.199505551
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. doi:10.1063/1.468870
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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. doi:10.1016/0009-2614(95)00585-R
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