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402 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi, P., Mix, A., Rummel, B., Schoeller, W., Neumann, B., & Stammler, H. - G. (2004). The (Me5C5)Si+ cation: A stable derivative of HSi+. SCIENCE, 305(5685), 849-851. doi:10.1126/science.1099879
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko, A. B., Povolotskii, M. I., & Schoeller, W. (2004). Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them. RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 74(4), 500-514. doi:10.1023/B:RUGC.0000031848.63647.5f
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott, T. C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J. D., & Glasser, M. L. (2004). Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 15(2), 101-128. doi:10.1007/s00200-004-0156-6
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel, M., Decker, B., Rozhenko, A. B., Schoeller, W., & Mattay, J. (2004). Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(31), 9669-9674. doi:10.1021/ja049128x
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz, D., Amii, H., Gornitzka, H., Schoeller, W., Bourissou, D., & Bertrand, G. (2004). alpha-bond stretching: A static approach for dynamic process. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43(5), 585-587. doi:10.1002/anie.200352944
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2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Schoeller, W. (2004). Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 227, 021-COMP
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu, A., Rudzevich, V. L., Romanenko, V. D., Mari, A., Schoeller, W., Bourissou, D., & Bertrand, G. (2004). Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group. INORGANIC CHEMISTRY, 43(21), 6546-6548. doi:10.1021/ic049152b
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez, A., Tham, F. S., Schoeller, W., & Bertrand, G. (2004). Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43(37), 4876-4880. doi:10.1002/anie.200460473
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu, T., Werner, H. J., & Manthe, U. (2004). First-principles theory for the H+CH4 -> H2+CH3 reaction. Science, 306(5705), 2227-2229. doi:10.1126/science.1104085
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto, M. D., Viel, A., & Manthe, U. (2004). The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics, 121(19), 9207-9210. doi:10.1063/1.1814356
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
Schoeller, W., & Eisner, D. (2004). The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study. INORGANIC CHEMISTRY, 43(8), 2585-2589. doi:10.1021/ic030234u
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo, V., Mafhouz, J., Canac, Y., Donnadieu, B., Schoeller, W., & Bertrand, G. (2004). Synthesis, reactivity, and ligand properties of a stable alkyl carbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(28), 8670-8671. doi:10.1021/ja047503f
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
Manthe, U., Capecchi, G., & Werner, H. J. (2004). The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(21), 5026-5030. doi:10.1039/B409587A
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
van Harrevelt, R., & Manthe, U. (2004). Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics, 121(12), 5623-5628. doi:10.1063/1.1782811
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
van Harrevelt, R., & Manthe, U. (2004). Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics, 121(8), 3829-3835. doi:10.1063/1.1775785
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
Bruder, A. (01T00:00:00Z.01.1970). SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D. Bielefeld (Germany): Bielefeld University.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
Eisfeld, W., & Morokuma, K. (2003). Theoretical study of the potential stability of the peroxo nitrate radical. JOURNAL OF CHEMICAL PHYSICS, 119(9), 4682-4688. doi:10.1063/1.1594712
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel, A., Krawczyk, R. P., Manthe, U., & Domcke, W. (2003). The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 42(29), 3434-3436. doi:10.1002/anie.200351193
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
Schoeller, W. (2003). Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems. NEW ASPECTS IN PHOSPHORUS CHEMISTRY III, 229, 75-94. doi:10.1007/b11151
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Malisch, W., Schumacher, D., Schmiedeskamp, B., Jehle, H., Eisner, D., Schoeller, W., & Nieger, M. (2003). Iron-fragment-substituted heterosiloxanes of gallium [Cp(OC)(2)Fe-SiR2OGaR'(2)](2) (R, R' = alkyl, aryl) - Structures of [Cp(OC)(2)Fe-SiR2OGaMe2](2) (R = Me, Ph). EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(11), 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller, W., Rozhenko, A., Bourissou, D., & Bertrand, G. (2003). On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL, 9(15), 3611-3617. doi:10.1002/chem.200204508
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
Schoeller, W. (2003). On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 629(5), 816-827. doi:10.1002/zaac.200390143
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk, R. P., Viel, A., Manthe, U., & Domcke, W. (2003). Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections. JOURNAL OF CHEMICAL PHYSICS, 119(3), 1397-1411. doi:10.1063/1.1580092
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu, T., & Manthe, U. (2003). A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS, 119(1), 14-23. doi:10.1063/1.1577328
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga, F., & Manthe, U. (2003). Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results. JOURNAL OF CHEMICAL PHYSICS, 118(18), 8261-8267. doi:10.1063/1.1565108
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub, E., Sole, S., Gornitzka, H., Rozhenko, A. B., Schoeller, W., Bourissou, D., & Bertrand, G. (2003). (Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(1), 124-130. doi:10.1021/ja0281986
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Huarte-Larranaga, F., & Manthe, U. (2002). Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS, 117(10), 4635-4638. doi:10.1063/1.1503309
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld, W., & Morokuma, K. (2002). Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum. JOURNAL OF CHEMICAL PHYSICS, 117(9), 4361-4370. doi:10.1063/1.1493768
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld, W., & Francisco, J. S. (2002). Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 99(24), 15303-15307. doi:10.1073/pnas.242490299
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga, F., & Manthe, U. (2002). Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval. JOURNAL OF CHEMICAL PHYSICS, 116(7), 2863-2869. doi:10.1063/1.1436307
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Grigoleit, S. (01T00:00:00Z.01.1970). Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6. Bielefeld: Bielefeld University.
PUB | Dateien verfügbar
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Pott, T., Jutzi, P., Kaim, W., Schoeller, W., Neumann, B., Stammler, A., Stammler, H. - G., et al. (2002). Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions. ORGANOMETALLICS, 21(15), 3169-3172. doi:10.1021/om0200510
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz, D., Amii, H., Gornitzka, H., Schoeller, W., Bourissou, D., & Bertrand, G. (2002). Singlet diradicals: from transition states to crystalline compounds. SCIENCE, 295(5561), 1880-1881. doi:10.1126/science.1068167
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet, E., Gornitzka, H., Rozhenko, A. B., Schoeller, W., Bourissou, D., & Bertrand, G. (2002). Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 41(15), 2835-2837. doi:10.1002/1521-3773(20020802)41:15<2835::AID-ANIE2835>3.0.CO;2-8
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W., & Bertrand, G. (2002). Synthesis and rearrangement of diphosphorus analogues of amidinium salts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(11), 2506-2512. doi:10.1021/ja010347h
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
Schiffels, P. (01T00:00:00Z.01.1970). Quantum dynamics of triatomic molecules : a hyperspherical description. Bielefeld (Germany): Bielefeld University.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Manthe, U. (2002). Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem., 1, 153.
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2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, U. (2002). Quantum Molecular Dynamics with Wave Packets. In G. J., M. D., & M. A. (Eds.), NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s (Vol. 10, p. 361). Jülich: NIC.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu, A., Gornitzka, H., Schoeller, W., Bourissou, D., & Bertrand, G. (2002). A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(8), 1953-1956. doi:10.1002/1099-0682(200208)2002:8<1953::AID-EJIC1953>3.0.CO;2-Y
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott, T. C., Aubert-Frecon, M., & Andrae, D. (2002). Asymptotics of quantum mechanical atom-ion systems. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 13(3), 233-255. doi:10.1007/s002000200100
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen, C. K. G., Nieger, M., Schoeller, W., Zenneck, U., & Niecke, E. (2002). From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 177(8-9), 2015-2015. doi:10.1080/10426500290094134
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab, M., Sundermann, A., Schick, G., Nieger, M., Schoeller, W., & Niecke, E. (2002). NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 177(8-9), 2153-2154. doi:10.1080/10426500290095188
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
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. (2001). (NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies. ORGANOMETALLICS, 20(9), 1770-1775. doi:10.1021/om000967b
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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: 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: 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: 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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS | PubMed | Europe PMC
 
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
PUB | DOI | WoS
 
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.
PUB | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, U. (2000). Reaction dynamics. NACHRICHTEN AUS DER CHEMIE, 48(3), 305-308.
PUB
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, W. (2000). On the electronic properties of substituted phosphanylcarbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(2), 369-374.
PUB | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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.
PUB | WoS
 
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.
PUB | WoS
 
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.
PUB | WoS
 
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
PUB | DOI | WoS
 
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.
PUB | WoS
 
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.
PUB | WoS
 
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
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko, A. B., Schoeller, W., & Povolotskii, M. I. (1999). Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2. MAGNETIC RESONANCE IN CHEMISTRY, 37(8), 551-563. doi:10.1002/(SICI)1097-458X(199908)37:8<551::AID-MRC503>3.0.CO;2-3
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Eisfeld, W., & Regitz, M. (1998). Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes. JOURNAL OF ORGANIC CHEMISTRY, 63(9), 2814-2823. doi:10.1021/jo971441c
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Schoeller, W., & Sundermann, A. (1998). Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation. INORGANIC CHEMISTRY, 37(12), 3034-3039. doi:10.1021/ic9712129
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Sundermann, A., Reiher, M., & Schoeller, W. (1998). Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(3), 305-310. doi:10.1002/(SICI)1099-0682(199803)1998:3<305::AID-EJIC305>3.0.CO;2-0
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller, W., Tubbesing, U., & Rozhenko, A. B. (1998). 1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(7), 951-955.
PUB | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt, H., Keitemeyer, S., Neumann, B., Stammler, H. - G., Schoeller, W., & Jutzi, P. (1998). Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand. ORGANOMETALLICS, 17(11), 2149-2151. doi:10.1021/om980156w
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
Schoeller, W. (1998). On the electronic structure of dihalogenophosphenium cations. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 422(1-3), 285-291. doi:10.1016/S0166-1280(97)00108-5
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt, O., Fuchs, A., Gudat, D., Nieger, M., Hoffbauer, W., Niecke, E., & Schoeller, W. (1998). Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 37(7), 949-952. doi:10.1002/(SICI)1521-3773(19980420)37:7<949::AID-ANIE949>3.0.CO;2-H
PUB | DOI | WoS | PubMed | Europe PMC
 

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