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400 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller, W., and Grigoleit, S. (2002). 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.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit, S., Alijah, A., Rozhenko, A. B., Streubel, R., and Schoeller, W. (2002). Donor-acceptor interactions with electrophilic terminal phosphinidene complexes. JOURNAL OF ORGANOMETALLIC CHEMISTRY 643-644, 223-230.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae, D., Brodbeck, R., and Hinze, J. (2001). Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82, 227-241.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller, W., Begemann, C., Niecke, E., and Gudat, D. (2001). Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives. JOURNAL OF PHYSICAL CHEMISTRY A 105, 10731-10738.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller, W., Rozhenko, A. B., and Grigoleit, S. (2001). On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2891-2898.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole, S., Gornitzka, H., Schoeller, W., Bourissou, D., and Bertrand, G. (2001). (Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent. SCIENCE 292, 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab, M., Sundermann, A., Schick, G., Loew, A., Nieger, M., Schoeller, W., and Niecke, E. (2001). (NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies. ORGANOMETALLICS 20, 1770-1775.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe, U., and Huarte-Larranaga, F. (2001). Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS 349, 321-328.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga, F., and Manthe, U. (2001). 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.
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, U. (2001). “Reaction Rates” in Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics, W., J. ed. (Berlin/Heidelberg: Springer-Verlag), 167.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer, M., Manthe, U., and Stock, G. (2001). Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS 114, 2001-2012.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier, C., and Manthe, U. (2001). Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS 115, 5477-5484.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman, J. M., Wang, D. Y., Huang, X. C., Huarte-Larranaga, F., and Manthe, U. (2001). 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.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller, W., and Rozhenko, A. B. (2001). 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.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller, W., Rozhenko, A. J. B., and Alijah, A. (2001). 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.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott, T., Jutzi, P., Schoeller, W., Stammler, A., and Stammler, H. - G. (2001). Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes. ORGANOMETALLICS 20, 5492-5494.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS 99, 327-334.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Bertrand, G., Eisfeld, W., Nyulaszi, L., Reau, R., Regitz, M., and Szieberth, D. (2000). Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 2324-2327.
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe, U. (2000). “Direct Calculation of Reaction Rates” in Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics, Riganelli, A., and Lagana, A. eds. (Berlin/Heidelberg: Springer-Verlag), 130.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae, D., Reiher, M., and Hinze, J. (2000). Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 76, 473-499.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
Schoeller, W., Eisner, D., Grigoleit, S., Rozhenko, A. B., and Alijah, A. (2000). On the transition metal complexation (Fischer-type) of phosphanylcarbenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122, 10115-10120.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat, D., Hoffbauer, W., Rozhenko, A. B., Schoeller, W., and Povolotskii, M. I. (2000). NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes. MAGNETIC RESONANCE IN CHEMISTRY 38, 861-866.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W., and Bertrand, G. (2000). A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations. SCIENCE 289, 754-756.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Manthe, U., and Matzkies, F. (2000). Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS 113, 5725-5731.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner, M., Nieger, M., Ruban, A., Schoeller, W., and Niecke, E. (2000). 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.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Sundermann, A., and Schoeller, W. (2000). Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122, 4729-4734.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
Andrae, D., Reiher, M., and Hinze, J. (2000). A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms. CHEMICAL PHYSICS LETTERS 320, 457-468.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Schoeller, W., and Rozhenko, A. (2000). Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 375-381.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, U. (2000). Reaction dynamics. NACHRICHTEN AUS DER CHEMIE 48, 305-308.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Huarte-Larranaga, F., and Manthe, U. (2000). Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS 113, 5115-5118.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Matzkies, F., and Manthe, U. (2000). 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.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Rozhenko, A. B., Schoeller, W., and Povolotskii, M. I. (2000). Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 498, 1-20.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, W. (2000). On the electronic properties of substituted phosphanylcarbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 369-374.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Andrae, D. (2000). Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS 336, 413-525.
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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., and Magnano, M. (1999). Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE 513, 117-126.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Eisfeld, W., and Maurer, G. (1999). Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY B 103, 5716-5729.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Weber, L., Uthmann, S., Stammler, H. - G., Neumann, B., Schoeller, W., Boese, R., and Bläser, D. (1999). Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles. European Journal of Inorganic Chemistry, 2369-2381.
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1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Schoeller, W., Schneider, R., and Tubbesing, U. (1999). Interaction of donors with electron deficient low-coordinated phosphorus compounds. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 146, 781-784.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
Schoeller, W., Sundermann, A., Reiher, M., and Rozhenko, A. (1999). 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.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Weber, L., Schnieder, M., Stammler, H. - G., Neumann, B., and Schoeller, W. (1999). Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles. European Journal of Inorganic Chemistry, 1193-1198.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Schoeller, W., Friedrich, O., Sundermann, A., and Rozhenko, A. (1999). Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS 18, 2099-2106.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke, E., Nieger, M., Schmidt, O., Gudat, D., and Schoeller, W. (1999). 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke, E., Fuchs, A., Nieger, M., Schmidt, O., and Schoeller, W. (1999). 1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38, 3031-3034.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann, A., and Schoeller, W. (1999). Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY 38, 6261-6270.
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp, U. H., Jutzi, P., Mix, A., Neumam, B., Stammler, H. - G., and Schoeller, W. (1999). Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38, 2048-2050.
PUB | DOI | WoS
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Canac, Y., Bourissou, D., Gornitzka, H., Schoeller, W., Baceiredo, A., and Bertrand, G. (1999). 2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 146, 37-40.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Weber, L., Scheffer, M. H., Stammler, H. - G., Neumann, B., Schoeller, W., Sundermann, A., and Laali, K. (1999). 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Manthe, U., Bian, W. S., and Werner, H. J. (1999). Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS 313, 647-654.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Matzkies, F., and Manthe, U. (1999). Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach. JOURNAL OF CHEMICAL PHYSICS 110, 88-96.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Schoeller, W., Sundermann, A., and Reiher, M. (1999). Bonding properties of amidinate complexes of the group 14 elements silicon, germanium, tin, and lead in their divalent and tetravalent oxidation states. INORGANIC CHEMISTRY 38, 29-37.
PUB | DOI | WoS
 

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