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401 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
A. Dumitrescu, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2002, 1953-1956.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
W. Schoeller, and S. Grigoleit, “On the electronic structure of main group diazadiene complexes, with boron, aluminium, gallium and indium, a density functional evaluation”, JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 2002, 405-409.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
S. Grigoleit, A. Alijah, A. B. Rozhenko, R. Streubel, and W. Schoeller, “Donor-acceptor interactions with electrophilic terminal phosphinidene complexes”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2002, 643-644, 223-230.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
W. Schoeller, C. Begemann, E. Niecke, and D. Gudat, “Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives”, JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105, 10731-10738.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
W. Schoeller, A. B. Rozhenko, and S. Grigoleit, “On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2001, 2891-2898.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
D. Andrae, R. Brodbeck, and J. Hinze, “Examination of several density functionals in numerical Kohn-Sham calculations for atoms”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 82, 227-241.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
S. Sole, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent”, SCIENCE, 2001, 292, 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
M. Raab, A. Sundermann, G. Schick, A. Loew, M. Nieger, W. Schoeller, and E. Niecke, “(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies”, ORGANOMETALLICS, 2001, 20, 1770-1775.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
U. Manthe, and F. Huarte-Larranaga, “Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation”, CHEMICAL PHYSICS LETTERS, 2001, 349, 321-328.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
F. Huarte-Larranaga, and U. Manthe, “Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations”, JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105, 2522-2529.
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
U. Manthe, in Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics (Ed.: J. W.), Springer-Verlag, Berlin/Heidelberg, 2001, p. 167.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
M. Santer, U. Manthe, and G. Stock, “Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics”, JOURNAL OF CHEMICAL PHYSICS, 2001, 114, 2001-2012.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
C. Meier, and U. Manthe, “Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster”, JOURNAL OF CHEMICAL PHYSICS, 2001, 115, 5477-5484.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
J. M. Bowman, D. Y. Wang, X. C. Huang, F. Huarte-Larranaga, and U. Manthe, “The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction”, JOURNAL OF CHEMICAL PHYSICS, 2001, 114, 9683-9684.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
W. Schoeller, and A. B. Rozhenko, “On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2001, 845-850.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
W. Schoeller, A. J. B. Rozhenko, and A. Alijah, “Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2001, 617-618, 435-443.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
T. Pott, P. Jutzi, W. Schoeller, A. Stammler, and H. - G. Stammler, “Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes”, ORGANOMETALLICS, 2001, 20, 5492-5494.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
D. Andrae, “Numerical self-consistent field method for polyatomic molecules”, MOLECULAR PHYSICS, 2001, 99, 327-334.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
M. Blattner, M. Nieger, A. Ruban, W. Schoeller, and E. Niecke, “Synthesis of the adduct DMAP center dot BrP(=N-Mes)(2) and of the salt [(DMAP)(2)P(=NMes)(2)]Br+”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2000, 39, 2768-2771.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
G. Bertrand, W. Eisfeld, L. Nyulaszi, R. Reau, M. Regitz, and D. Szieberth, “Diphosphetes-substituent stabilized ring systems”, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 2000, 2324-2327.
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
U. Manthe, in Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics (Eds.: A. Riganelli, A. Lagana), Springer-Verlag, Berlin/Heidelberg, 2000, p. 130.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
D. Andrae, M. Reiher, and J. Hinze, “Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, 76, 473-499.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
D. Gudat, W. Hoffbauer, A. B. Rozhenko, W. Schoeller, and M. I. Povolotskii, “NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes”, MAGNETIC RESONANCE IN CHEMISTRY, 2000, 38, 861-866.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
W. Schoeller, D. Eisner, S. Grigoleit, A. B. Rozhenko, and A. Alijah, “On the transition metal complexation (Fischer-type) of phosphanylcarbenes”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122, 10115-10120.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
T. Kato, H. Gornitzka, A. Baceiredo, W. Schoeller, and G. Bertrand, “A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations”, SCIENCE, 2000, 289, 754-756.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
U. Manthe, and F. Matzkies, “Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results”, JOURNAL OF CHEMICAL PHYSICS, 2000, 113, 5725-5731.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
A. Sundermann, and W. Schoeller, “Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122, 4729-4734.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
D. Andrae, M. Reiher, and J. Hinze, “A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms”, CHEMICAL PHYSICS LETTERS, 2000, 320, 457-468.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
W. Schoeller, and A. Rozhenko, “Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2000, 375-381.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
U. Manthe, “Reaction dynamics”, NACHRICHTEN AUS DER CHEMIE, 2000, 48, 305-308.
PUB
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
F. Huarte-Larranaga, and U. Manthe, “Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate”, JOURNAL OF CHEMICAL PHYSICS, 2000, 113, 5115-5118.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
F. Matzkies, and U. Manthe, “Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl”, JOURNAL OF CHEMICAL PHYSICS, 2000, 112, 130-136.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
A. B. Rozhenko, W. Schoeller, and M. I. Povolotskii, “Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 498, 1-20.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
W. Schoeller, “On the electronic properties of substituted phosphanylcarbenes”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2000, 369-374.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
D. Andrae, “Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules”, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2000, 336, 413-525.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
E. Vilsmaier, W. Roth, W. Eisfeld, A. Preis, U. Bergstrasser, R. Philipp, S. Schwarzl, K. Schmadel, and M. Magnano, “Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent”, JOURNAL OF MOLECULAR STRUCTURE, 1999, 513, 117-126.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
W. Eisfeld, and G. Maurer, “Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations”, JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103, 5716-5729.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
L. Weber, S. Uthmann, H. - G. Stammler, B. Neumann, W. Schoeller, R. Boese, and D. Bläser, “Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles”, European Journal of Inorganic Chemistry, 1999, 2369-2381.
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1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
W. Schoeller, R. Schneider, and U. Tubbesing, “Interaction of donors with electron deficient low-coordinated phosphorus compounds”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1999, 146, 781-784.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
W. Schoeller, A. Sundermann, M. Reiher, and A. Rozhenko, “On the bonding properties of diphosphanylmethanide complexes with the group-14 elements silicon, germanium, tin, and lead in their divalent oxidation states”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1999, 1155-1159.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
W. Schoeller, O. Friedrich, A. Sundermann, and A. Rozhenko, “Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)”, ORGANOMETALLICS, 1999, 18, 2099-2106.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
E. Niecke, M. Nieger, O. Schmidt, D. Gudat, and W. Schoeller, “Spectroscopic and structural characterization of a phosphavinylidene carbenoid, Mes*-P=C(Cl){Li(DME)(2)}: Stabilization of a carbenanionic center by a cisoid lone pair interaction”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121, 519-522.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
E. Niecke, A. Fuchs, M. Nieger, O. Schmidt, and W. Schoeller, “1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1999, 38, 3031-3034.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
L. Weber, M. Schnieder, H. - G. Stammler, B. Neumann, and W. Schoeller, “Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles”, European Journal of Inorganic Chemistry, 1999, 1193-1198.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
A. Sundermann, and W. Schoeller, “Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes”, INORGANIC CHEMISTRY, 1999, 38, 6261-6270.
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Y. Canac, D. Bourissou, H. Gornitzka, W. Schoeller, A. Baceiredo, and G. Bertrand, “2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1999, 146, 37-40.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
L. Weber, M. H. Scheffer, H. - G. Stammler, B. Neumann, W. Schoeller, A. Sundermann, and K. Laali, “Formation of Ferriophosphanyl- and Ferrioarsanyl-Functionalized Carbocation Salts by Alkylation, Protonation and Silylation of (η5-C5Me5)(CO)2FePn=C(NMe2)2 (Pn = P, As)”, Organometallics, 1999, 18, 4216-4221.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
U. H. Berlekamp, P. Jutzi, A. Mix, B. Neumam, H. - G. Stammler, and W. Schoeller, “Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1999, 38, 2048-2050.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
U. Manthe, W. S. Bian, and H. J. Werner, “Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction”, CHEMICAL PHYSICS LETTERS, 1999, 313, 647-654.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
F. Matzkies, and U. Manthe, “Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach”, JOURNAL OF CHEMICAL PHYSICS, 1999, 110, 88-96.
PUB | DOI | WoS
 

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