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400 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller, W., & 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(3), 405-409. doi:10.1039/b102843j
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit, S., Alijah, A., Rozhenko, A. B., Streubel, R., & Schoeller, W. (2002). Donor-acceptor interactions with electrophilic terminal phosphinidene complexes. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 643-644, 223-230. doi:10.1016/S0022-328X(01)01463-2
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller, W., Begemann, C., Niecke, E., & Gudat, D. (2001). Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives. JOURNAL OF PHYSICAL CHEMISTRY A, 105(47), 10731-10738. doi:10.1021/jp0117009
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller, W., Rozhenko, A. B., & Grigoleit, S. (2001). On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(11), 2891-2898.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae, D., Brodbeck, R., & Hinze, J. (2001). Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 82(5), 227-241. doi:10.1002/qua.1043
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole, S., Gornitzka, H., Schoeller, W., Bourissou, D., & Bertrand, G. (2001). (Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent. SCIENCE, 292(5523), 1901-1903. doi:10.1126/science.292.5523.1901
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab, M., Sundermann, A., Schick, G., Loew, A., Nieger, M., Schoeller, W., & Niecke, E. (2001). (NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies. ORGANOMETALLICS, 20(9), 1770-1775. doi:10.1021/om000967b
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe, U., & Huarte-Larranaga, F. (2001). Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS, 349(3-4), 321-328. doi:10.1016/S0009-2614(01)01207-6
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga, F., & 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(12), 2522-2529. doi:10.1021/jp003579w
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, U. (2001). Reaction Rates. In J. W. (Ed.), Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics (p. 167). Berlin/Heidelberg: Springer-Verlag.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer, M., Manthe, U., & Stock, G. (2001). Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS, 114(5), 2001-2012. doi:10.1063/1.1336576
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier, C., & Manthe, U. (2001). Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS, 115(12), 5477-5484. doi:10.1063/1.1389307
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman, J. M., Wang, D. Y., Huang, X. C., Huarte-Larranaga, F., & 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(21), 9683-9684. doi:10.1063/1.1370944
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller, W., & 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(3), 845-850.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller, W., Rozhenko, A. J. B., & 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(1), 435-443. doi:10.1016/S0022-328X(00)00647-1
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott, T., Jutzi, P., Schoeller, W., Stammler, A., & Stammler, H. - G. (2001). Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes. ORGANOMETALLICS, 20(25), 5492-5494. doi:10.1021/om0103310
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS, 99(4), 327-334. doi:10.1080/00268970010012608
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Bertrand, G., Eisfeld, W., Nyulaszi, L., Reau, R., Regitz, M., & Szieberth, D. (2000). Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2(11), 2324-2327. doi:10.1039/b002003f
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe, U. (2000). Direct Calculation of Reaction Rates. In A. Riganelli & A. Lagana (Eds.), Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics (p. 130). Berlin/Heidelberg: Springer-Verlag.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae, D., Reiher, M., & Hinze, J. (2000). Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 76(4), 473-499. doi:10.1002/(SICI)1097-461X(2000)76:4<473::AID-QUA1>3.0.CO;2-#
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat, D., Hoffbauer, W., Rozhenko, A. B., Schoeller, W., & 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(10), 861-866. doi:10.1002/1097-458X(200010)38:10<861::AID-MRC748>3.0.CO;2-Z
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
Schoeller, W., Eisner, D., Grigoleit, S., Rozhenko, A. B., & Alijah, A. (2000). On the transition metal complexation (Fischer-type) of phosphanylcarbenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122(41), 10115-10120. doi:10.1021/ja000844i
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W., & Bertrand, G. (2000). A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations. SCIENCE, 289(5480), 754-756. doi:10.1126/science.289.5480.754
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Manthe, U., & Matzkies, F. (2000). Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS, 113(14), 5725-5731. doi:10.1063/1.1290284
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner, M., Nieger, M., Ruban, A., Schoeller, W., & 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(15), 2768-2771. doi:10.1002/1521-3773(20000804)39:15<2768::AID-ANIE2768>3.0.CO;2-4
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Sundermann, A., & Schoeller, W. (2000). Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122(19), 4729-4734. doi:10.1021/ja992850o
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
Andrae, D., Reiher, M., & Hinze, J. (2000). A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms. CHEMICAL PHYSICS LETTERS, 320(5-6), 457-468. doi:10.1016/S0009-2614(00)00068-3
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Schoeller, W., & Rozhenko, A. (2000). Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(2), 375-381.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, U. (2000). Reaction dynamics. NACHRICHTEN AUS DER CHEMIE, 48(3), 305-308.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Huarte-Larranaga, F., & Manthe, U. (2000). Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS, 113(13), 5115-5118. doi:10.1063/1.1311802
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Matzkies, F., & 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(1), 130-136. doi:10.1063/1.480568
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Rozhenko, A. B., Schoeller, W., & Povolotskii, M. I. (2000). Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 498(1-3), 1-20. doi:10.1016/S0166-1280(99)00206-7
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, W. (2000). On the electronic properties of substituted phosphanylcarbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(2), 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(6), 413-525. doi:10.1016/S0370-1573(00)00007-7
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Vilsmaier, E., Roth, W., Eisfeld, W., Preis, A., Bergstrasser, U., Philipp, R., Schwarzl, S., et al. (1999). Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE, 513(1-3), 117-126. doi:10.1016/S0022-2860(99)00108-8
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Eisfeld, W., & Maurer, G. (1999). Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY B, 103(27), 5716-5729. doi:10.1021/jp983709p
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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. (1999). Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles. European Journal of Inorganic Chemistry(12), 2369-2381.
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1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Schoeller, W., Schneider, R., & 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., & 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(7), 1155-1159.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke, E., Fuchs, A., Nieger, M., Schmidt, O., & Schoeller, W. (1999). 1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 38(20), 3031-3034. doi:10.1002/(SICI)1521-3773(19991018)38:20<3031::AID-ANIE3031>3.0.CO;2-G
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Weber, L., Schnieder, M., Stammler, H. - G., Neumann, B., & Schoeller, W. (1999). Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles. European Journal of Inorganic Chemistry(7), 1193-1198.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Schoeller, W., Friedrich, O., Sundermann, A., & Rozhenko, A. (1999). Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS, 18(11), 2099-2106. doi:10.1021/om980737l
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke, E., Nieger, M., Schmidt, O., Gudat, D., & 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(3), 519-522. doi:10.1021/ja981980e
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann, A., & Schoeller, W. (1999). Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY, 38(26), 6261-6270. doi:10.1021/ic990956e
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Canac, Y., Bourissou, D., Gornitzka, H., Schoeller, W., Baceiredo, A., & 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., & 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(20), 4216-4221. doi:10.1021/om990100h
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp, U. H., Jutzi, P., Mix, A., Neumam, B., Stammler, H. - G., & Schoeller, W. (1999). Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 38(13-14), 2048-2050. doi:10.1002/(SICI)1521-3773(19990712)38:13/14<2048::AID-ANIE2048>3.0.CO;2-C
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Manthe, U., Bian, W. S., & Werner, H. J. (1999). Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS, 313(3-4), 647-654. doi:10.1016/S0009-2614(99)00998-7
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Matzkies, F., & 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(1), 88-96. doi:10.1063/1.478128
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Schoeller, W., Sundermann, A., & 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(1), 29-37. doi:10.1021/ic9808201
PUB | DOI | WoS
 

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