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404 Publikationen

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. SPRINGER-VERLAG. 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. TAYLOR & FRANCIS LTD. doi:10.1080/10426500290094134.
PUB | DOI | WoS
 
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. TAYLOR & FRANCIS LTD. doi:10.1080/10426500290095188.
PUB | DOI | WoS
 
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. WILEY-V C H VERLAG GMBH. doi:10.1002/1099-0682(200208)2002:8<1953::AID-EJIC1953>3.0.CO;2-Y.
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. ROYAL SOC CHEMISTRY. 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. ELSEVIER SCIENCE SA. doi:10.1016/S0022-328X(01)01463-2.
PUB | DOI | WoS
 
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. JOHN WILEY & SONS INC. doi:10.1002/qua.1043.
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. AMER CHEMICAL SOC. 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. WILEY-V C H VERLAG GMBH.
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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. AMER ASSOC ADVANCEMENT SCIENCE. 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. AMER CHEMICAL SOC. 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. Elsevier BV. 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. American Chemical Society (ACS). doi:10.1021/jp003579w.
PUB | DOI | WoS
 
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, U. (2001). Reaction Rates. In J. W. (Hrsg.), Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics (S. 167). Berlin/Heidelberg: Springer-Verlag.
PUB
 
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. AIP Publishing. doi:10.1063/1.1336576.
PUB | DOI | WoS
 
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. AIP Publishing. doi:10.1063/1.1389307.
PUB | DOI | WoS
 
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. AIP Publishing. 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. WILEY-V C H VERLAG GMBH.
PUB | WoS
 
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. ELSEVIER SCIENCE SA. 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. AMER CHEMICAL SOC. doi:10.1021/om0103310.
PUB | DOI | WoS
 

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