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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. doi:10.1007/s002000200100
PUB | DOI | WoS
 
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
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. 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. 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. 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: 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: 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: 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.
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. 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. 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. 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.
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. 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
 

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