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.

400 Publikationen

1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
A.B. Rozhenko, W. Schoeller, and M.I. Povolotskii, “Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 37, 1999, pp. 551-563.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
W. Eisfeld and M. Regitz, “Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes”, JOURNAL OF ORGANIC CHEMISTRY, vol. 63, 1998, pp. 2814-2823.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
W. Schoeller and A. Sundermann, “Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation”, INORGANIC CHEMISTRY, vol. 37, 1998, pp. 3034-3039.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
A. Sundermann, M. Reiher, and W. Schoeller, “Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1998, pp. 305-310.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
W. Schoeller, U. Tubbesing, and A.B. Rozhenko, “1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1998, pp. 951-955.
PUB | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
H. Schmidt, et al., “Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand”, ORGANOMETALLICS, vol. 17, 1998, pp. 2149-2151.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
W. Schoeller, “On the electronic structure of dihalogenophosphenium cations”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 422, 1998, pp. 285-291.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
O. Schmidt, et al., “Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 37, 1998, pp. 949-952.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
C. Meier, V. Engel, and U. Manthe, “An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses”, JOURNAL OF CHEMICAL PHYSICS, vol. 109, 1998, pp. 36-41.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
U. Manthe and F. Matzkies, “Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN”, CHEMICAL PHYSICS LETTERS, vol. 282, 1998, pp. 442-449.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
T. Gerdts and U. Manthe, “A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine”, CHEMICAL PHYSICS LETTERS, vol. 295, 1998, pp. 167-174.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
L. Pesce, et al., “Variational wave packet method for dissipative photodesorption problems”, CHEMICAL PHYSICS LETTERS, vol. 288, 1998, pp. 383-390.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
F. Matzkies and U. Manthe, “Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH”, JOURNAL OF CHEMICAL PHYSICS, vol. 108, 1998, pp. 4828-4836.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Y. Canac, et al., “Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds”, SCIENCE, vol. 279, 1998, pp. 2080-2082.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
U. Siemeling, et al., “Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring”, INORGANIC CHEMISTRY, vol. 37, 1998, pp. 4738-4739.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
W. Schoeller and U. Tubbesing, “The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation”, INORGANIC CHEMISTRY, vol. 37, 1998, pp. 3183-3185.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
T. Gerdts and U. Manthe, “The resonance Raman spectrum of CH3I: An application of the MCTDH approach”, JOURNAL OF CHEMICAL PHYSICS, vol. 107, 1997, pp. 6584-6593.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
W. Schoeller and R. Schneider, “Donor complexes of silylene, germylene, and stannylene”, CHEMISCHE BERICHTE-RECUEIL, vol. 130, 1997, pp. 1013-1020.
PUB | DOI | WoS
 
1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
M. Rosenberger, Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen, Bielefeld (Germany): Bielefeld University, 1997.
PUB | PDF
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
H.P. Schrodel, et al., “An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane”, CHEMISCHE BERICHTE-RECUEIL, vol. 130, 1997, pp. 1801-1805.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Y. Canac, et al., “A room temperature stable 1,3-diphosphaallyl radical”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 119, 1997, pp. 7579-7580.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
J. Strutwolf and W. Schoeller, “Digital simulation of potential step experiments using the extrapolation method”, ELECTROANALYSIS, vol. 9, 1997, pp. 1403-1408.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
T. Gerdts and U. Manthe, “A wave packet approach to the Liouville-von Neumann equation for dissipative systems”, JOURNAL OF CHEMICAL PHYSICS, vol. 106, 1997, pp. 3017-3023.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
F. Matzkies and U. Manthe, “A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants”, JOURNAL OF CHEMICAL PHYSICS, vol. 106, 1997, pp. 2646-2653.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
D. Andrae, “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, vol. 30, 1997, pp. 4435-4451.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
D. Andrae and J. Hinze, “Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 63, 1997, pp. 65-91.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
R.F. Salzgeber, et al., “Improved L(2)-stabilization theory to compute resonances under multichannel conditions”, CHEMICAL PHYSICS LETTERS, vol. 249, 1996, pp. 237-243.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
V. Thelen, et al., “Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, vol. 35, 1996, pp. 313-315.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
G. Alcaraz, et al., “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, vol. 35, 1996, pp. 2458-2462.
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
W. Schoeller and U. Tubbesing, “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, vol. 129, 1996, pp. 419-425.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
W. Schoeller, J. Strutwolf, and E. Niecke, “Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 111, 1996, pp. 674-674.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
G. Alcaraz, et al., “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, vol. 118, 1996, pp. 1060-1065.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
W. Schoeller and J. Strutwolf, “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, vol. 111, 1996, pp. 673-673.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
J. Strutwolf and W. Schoeller, “Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation”, ELECTROANALYSIS, vol. 8, 1996, pp. 1034-1039.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
U. Manthe, “A time-dependent discrete variable representation for (multiconfiguration) Hartree methods”, JOURNAL OF CHEMICAL PHYSICS, vol. 105, 1996, pp. 6989-6994.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
U. Manthe, “Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems”, Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, C. M., ed., Singapore: World Scientific Publishing, 1996, pp.90.
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
U. Manthe and F. Matzkies, “Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates”, CHEMICAL PHYSICS LETTERS, vol. 252, 1996, pp. 71-76.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
W. Schoeller, et al., “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, vol. 110, 1996, pp. 101-104.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
E. Niecke, et al., “Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 110, 1996, pp. 613-616.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
W. Schoeller, et al., “The phospha-2-allyl-system: Electrochemical and quantum chemical investigations”, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, vol. 92, 1996, pp. 1751-1755.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
U. Manthe, “Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets”, CHEMICAL PHYSICS LETTERS, vol. 241, 1995, pp. 497-501.
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
J. Stiehler, Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome, Bielefeld (Germany): Bielefeld University, 1995.
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
W. Schoeller and U. TUBBESING, “RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 343, 1995, pp. 49-55.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
W. Schoeller, B. GOETTE, and U. TUBBESING, “ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE”, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, vol. 8, 1995, pp. 742-746.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
W. Schoeller, “ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 332, 1995, pp. 225-229.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
W. Schoeller, et al., “HALOGEN SUBSTITUTION AT PHOSPHORUS IN PHOSPHAALKENES AND PHOSPHASILENES VERSUS BIS(METHYLENE)PHOSPHORANES - A QUANTUM-CHEMICAL EVALUATION OF BONDING PROPERTIES”, JOURNAL OF PHYSICAL CHEMISTRY, vol. 99, 1995, pp. 2329-2334.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
E. NIECKE, et al., “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, vol. 34, 1995, pp. 1849-1852.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
E. NIECKE, et al., “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, vol. 34, 1995, pp. 555-557.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
U. Manthe, “A new time-dependent approach to the direct calculation of reaction rates”, JOURNAL OF CHEMICAL PHYSICS, vol. 102, 1995, pp. 9205-9213.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640583
W. Schoeller, “VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE”, CHEMICAL PHYSICS LETTERS, vol. 241, 1995, pp. 21-25.
PUB | DOI | WoS
 

Filter und Suchbegriffe

department=17982

Suche

Publikationen filtern

Darstellung / Sortierung

Zitationsstil: ieee

Export / Einbettung