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404 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
T. C. Scott, M. Aubert-Frecon, and D. Andrae, “Asymptotics of quantum mechanical atom-ion systems”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 2002, 13, 233-255.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
C. K. G. Boelsen, M. Nieger, W. Schoeller, U. Zenneck, and E. Niecke, “From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2002, 177, 2015-2015.
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
M. Raab, A. Sundermann, G. Schick, M. Nieger, W. Schoeller, and E. Niecke, “NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2002, 177, 2153-2154.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
A. Dumitrescu, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2002, 1953-1956.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
W. Schoeller, and S. Grigoleit, “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, 2002, 405-409.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
S. Grigoleit, A. Alijah, A. B. Rozhenko, R. Streubel, and W. Schoeller, “Donor-acceptor interactions with electrophilic terminal phosphinidene complexes”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2002, 643-644, 223-230.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
W. Schoeller, C. Begemann, E. Niecke, and D. Gudat, “Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives”, JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105, 10731-10738.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
W. Schoeller, A. B. Rozhenko, and S. Grigoleit, “On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2001, 2891-2898.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
D. Andrae, R. Brodbeck, and J. Hinze, “Examination of several density functionals in numerical Kohn-Sham calculations for atoms”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 82, 227-241.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
S. Sole, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent”, SCIENCE, 2001, 292, 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
M. Raab, A. Sundermann, G. Schick, A. Loew, M. Nieger, W. Schoeller, and E. Niecke, “(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies”, ORGANOMETALLICS, 2001, 20, 1770-1775.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
U. Manthe, and F. Huarte-Larranaga, “Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation”, CHEMICAL PHYSICS LETTERS, 2001, 349, 321-328.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
F. Huarte-Larranaga, and U. Manthe, “Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations”, JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105, 2522-2529.
PUB | DOI | WoS
 
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
U. Manthe, in Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics (Ed.: J. W.), Springer-Verlag, Berlin/Heidelberg, 2001, p. 167.
PUB
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
M. Santer, U. Manthe, and G. Stock, “Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics”, JOURNAL OF CHEMICAL PHYSICS, 2001, 114, 2001-2012.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
C. Meier, and U. Manthe, “Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster”, JOURNAL OF CHEMICAL PHYSICS, 2001, 115, 5477-5484.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
J. M. Bowman, D. Y. Wang, X. C. Huang, F. Huarte-Larranaga, and U. Manthe, “The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction”, JOURNAL OF CHEMICAL PHYSICS, 2001, 114, 9683-9684.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
W. Schoeller, and A. B. Rozhenko, “On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2001, 845-850.
PUB | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
W. Schoeller, A. J. B. Rozhenko, and A. Alijah, “Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2001, 617-618, 435-443.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
T. Pott, P. Jutzi, W. Schoeller, A. Stammler, and H. - G. Stammler, “Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes”, ORGANOMETALLICS, 2001, 20, 5492-5494.
PUB | DOI | WoS
 

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