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403 Publikationen

2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen, C.K.G., Nieger, M., Schoeller, W., Zenneck, U., Niecke, E.: From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 177, 2015-2015 (2002).
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab, M., Sundermann, A., Schick, G., Nieger, M., Schoeller, W., Niecke, E.: NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 177, 2153-2154 (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu, A., Gornitzka, H., Schoeller, W., Bourissou, D., Bertrand, G.: A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 1953-1956 (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller, W., Grigoleit, S.: 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. 405-409 (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit, S., Alijah, A., Rozhenko, A.B., Streubel, R., Schoeller, W.: Donor-acceptor interactions with electrophilic terminal phosphinidene complexes. JOURNAL OF ORGANOMETALLIC CHEMISTRY. 643-644, 223-230 (2002).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller, W., Begemann, C., Niecke, E., Gudat, D.: Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives. JOURNAL OF PHYSICAL CHEMISTRY A. 105, 10731-10738 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller, W., Rozhenko, A.B., Grigoleit, S.: On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 2891-2898 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae, D., Brodbeck, R., Hinze, J.: Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 82, 227-241 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole, S., Gornitzka, H., Schoeller, W., Bourissou, D., Bertrand, G.: (Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent. SCIENCE. 292, 1901-1903 (2001).
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab, M., Sundermann, A., Schick, G., Loew, A., Nieger, M., Schoeller, W., Niecke, E.: (NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies. ORGANOMETALLICS. 20, 1770-1775 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe, U., Huarte-Larranaga, F.: Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS. 349, 321-328 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga, F., Manthe, U.: Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations. JOURNAL OF PHYSICAL CHEMISTRY A. 105, 2522-2529 (2001).
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, U.: Reaction Rates. In: W., J. (ed.) Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. p. 167. Springer-Verlag, Berlin/Heidelberg (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer, M., Manthe, U., Stock, G.: Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS. 114, 2001-2012 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier, C., Manthe, U.: Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS. 115, 5477-5484 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman, J.M., Wang, D.Y., Huang, X.C., Huarte-Larranaga, F., Manthe, U.: The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS. 114, 9683-9684 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller, W., Rozhenko, A.B.: On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 845-850 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller, W., Rozhenko, A.J.B., Alijah, A.: Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods. JOURNAL OF ORGANOMETALLIC CHEMISTRY. 617-618, 435-443 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott, T., Jutzi, P., Schoeller, W., Stammler, A., Stammler, H.-G.: Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes. ORGANOMETALLICS. 20, 5492-5494 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae, D.: Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS. 99, 327-334 (2001).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner, M., Nieger, M., Ruban, A., Schoeller, W., Niecke, E.: 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. 39, 2768-2771 (2000).
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Bertrand, G., Eisfeld, W., Nyulaszi, L., Reau, R., Regitz, M., Szieberth, D.: Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2. 2324-2327 (2000).
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe, U.: Direct Calculation of Reaction Rates. In: Riganelli, A. and Lagana, A. (eds.) Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. p. 130. Springer-Verlag, Berlin/Heidelberg (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae, D., Reiher, M., Hinze, J.: Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 76, 473-499 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
Schoeller, W., Eisner, D., Grigoleit, S., Rozhenko, A.B., Alijah, A.: On the transition metal complexation (Fischer-type) of phosphanylcarbenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 122, 10115-10120 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat, D., Hoffbauer, W., Rozhenko, A.B., Schoeller, W., Povolotskii, M.I.: NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes. MAGNETIC RESONANCE IN CHEMISTRY. 38, 861-866 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W., Bertrand, G.: A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations. SCIENCE. 289, 754-756 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Manthe, U., Matzkies, F.: Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS. 113, 5725-5731 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
Andrae, D., Reiher, M., Hinze, J.: A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms. CHEMICAL PHYSICS LETTERS. 320, 457-468 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Schoeller, W., Rozhenko, A.: Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 375-381 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Sundermann, A., Schoeller, W.: Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 122, 4729-4734 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, U.: Reaction dynamics. NACHRICHTEN AUS DER CHEMIE. 48, 305-308 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Huarte-Larranaga, F., Manthe, U.: Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS. 113, 5115-5118 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Matzkies, F., Manthe, U.: Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl. JOURNAL OF CHEMICAL PHYSICS. 112, 130-136 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Rozhenko, A.B., Schoeller, W., Povolotskii, M.I.: Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. 498, 1-20 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, W.: On the electronic properties of substituted phosphanylcarbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 369-374 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Andrae, D.: Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS. 336, 413-525 (2000).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Vilsmaier, E., Roth, W., Eisfeld, W., Preis, A., Bergstrasser, U., Philipp, R., Schwarzl, S., Schmadel, K., Magnano, M.: Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE. 513, 117-126 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Eisfeld, W., Maurer, G.: Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY B. 103, 5716-5729 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Weber, L., Uthmann, S., Stammler, H.-G., Neumann, B., Schoeller, W., Boese, R., Bläser, D.: Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles. European Journal of Inorganic Chemistry. 2369-2381 (1999).
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1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Schoeller, W., Schneider, R., Tubbesing, U.: Interaction of donors with electron deficient low-coordinated phosphorus compounds. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 146, 781-784 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
Schoeller, W., Sundermann, A., Reiher, M., Rozhenko, A.: 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. 1155-1159 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke, E., Fuchs, A., Nieger, M., Schmidt, O., Schoeller, W.: 1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 38, 3031-3034 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Weber, L., Schnieder, M., Stammler, H.-G., Neumann, B., Schoeller, W.: Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles. European Journal of Inorganic Chemistry. 1193-1198 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Schoeller, W., Friedrich, O., Sundermann, A., Rozhenko, A.: Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS. 18, 2099-2106 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke, E., Nieger, M., Schmidt, O., Gudat, D., Schoeller, W.: 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. 121, 519-522 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann, A., Schoeller, W.: Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY. 38, 6261-6270 (1999).
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Canac, Y., Bourissou, D., Gornitzka, H., Schoeller, W., Baceiredo, A., Bertrand, G.: 2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 146, 37-40 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Weber, L., Scheffer, M.H., Stammler, H.-G., Neumann, B., Schoeller, W., Sundermann, A., Laali, K.: 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. 18, 4216-4221 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp, U.H., Jutzi, P., Mix, A., Neumam, B., Stammler, H.-G., Schoeller, W.: Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 38, 2048-2050 (1999).
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