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400 Publikationen

1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko, A.B., Schoeller, W., Povolotskii, M.I.: Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2. MAGNETIC RESONANCE IN CHEMISTRY. 37, 551-563 (1999).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Eisfeld, W., Regitz, M.: Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes. JOURNAL OF ORGANIC CHEMISTRY. 63, 2814-2823 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Schoeller, W., Sundermann, A.: Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation. INORGANIC CHEMISTRY. 37, 3034-3039 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Sundermann, A., Reiher, M., Schoeller, W.: Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 305-310 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller, W., Tubbesing, U., Rozhenko, A.B.: 1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 951-955 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt, H., Keitemeyer, S., Neumann, B., Stammler, H.-G., Schoeller, W., Jutzi, P.: Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand. ORGANOMETALLICS. 17, 2149-2151 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
Schoeller, W.: On the electronic structure of dihalogenophosphenium cations. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. 422, 285-291 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt, O., Fuchs, A., Gudat, D., Nieger, M., Hoffbauer, W., Niecke, E., Schoeller, W.: 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, 949-952 (1998).
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
Meier, C., Engel, V., Manthe, U.: An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses. JOURNAL OF CHEMICAL PHYSICS. 109, 36-41 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Manthe, U., Matzkies, F.: Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN. CHEMICAL PHYSICS LETTERS. 282, 442-449 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
Gerdts, T., Manthe, U.: A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine. CHEMICAL PHYSICS LETTERS. 295, 167-174 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Pesce, L., Gerdts, Y., Manthe, U., Saalfrank, P.: Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS. 288, 383-390 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Matzkies, F., Manthe, U.: Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH. JOURNAL OF CHEMICAL PHYSICS. 108, 4828-4836 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Canac, Y., Bourissou, D., Baceiredo, A., Gornitzka, H., Schoeller, W., Bertrand, G.: Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds. SCIENCE. 279, 2080-2082 (1998).
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Siemeling, U., Turk, T., Schoeller, W., Redshaw, C., Gibson, V.C.: Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring. INORGANIC CHEMISTRY. 37, 4738-4739 (1998).
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
Schoeller, W., Tubbesing, U.: The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation. INORGANIC CHEMISTRY. 37, 3183-3185 (1998).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
Gerdts, T., Manthe, U.: The resonance Raman spectrum of CH3I: An application of the MCTDH approach. JOURNAL OF CHEMICAL PHYSICS. 107, 6584-6593 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
Schoeller, W., Schneider, R.: Donor complexes of silylene, germylene, and stannylene. CHEMISCHE BERICHTE-RECUEIL. 130, 1013-1020 (1997).
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1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
Rosenberger, M.: Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. Bielefeld University, Bielefeld (Germany) (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
Schrodel, H.P., Noth, H., SchmidtAmelunxen, M., Schoeller, W., Schmidpeter, A.: An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane. CHEMISCHE BERICHTE-RECUEIL. 130, 1801-1805 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Canac, Y., Baceiredo, A., Schoeller, W., Gigmes, D., Bertrand, G.: A room temperature stable 1,3-diphosphaallyl radical. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 119, 7579-7580 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
Strutwolf, J., Schoeller, W.: Digital simulation of potential step experiments using the extrapolation method. ELECTROANALYSIS. 9, 1403-1408 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
Gerdts, T., Manthe, U.: A wave packet approach to the Liouville-von Neumann equation for dissipative systems. JOURNAL OF CHEMICAL PHYSICS. 106, 3017-3023 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
Matzkies, F., Manthe, U.: A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants. JOURNAL OF CHEMICAL PHYSICS. 106, 2646-2653 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
Andrae, D.: 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, 4435-4451 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
Andrae, D., Hinze, J.: Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 63, 65-91 (1997).
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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 | 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 | 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: 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).
PUB | DOI | WoS
 
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).
PUB | DOI | WoS
 
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).
PUB
 
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: 1638204
Schoeller, W., Tubbesing, U., Begeman, C., Strutwolf, J.: 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, 101-104 (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. 110, 613-616 (1996).
PUB | DOI | WoS
 
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).
PUB | DOI | WoS
 
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 | Bielefelder E-Dissertation | PUB-ID: 2306251
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: 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).
PUB | DOI | WoS
 
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).
PUB | DOI | WoS
 
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).
PUB | DOI | WoS
 
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).
PUB | DOI | WoS
 
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).
PUB | DOI | WoS
 
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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