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404 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott, TC, Aubert-Frecon, M, and Andrae, Dirk. 2002. “Asymptotics of quantum mechanical atom-ion systems”. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13 (3): 233-255.
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen, CKG, Nieger, M, Schoeller, Wolfgang, Zenneck, U, and 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.
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab, M, Sundermann, A, Schick, G, Nieger, M, Schoeller, Wolfgang, and 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.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu, A, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2002. “A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no. 8: 1953-1956.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller, Wolfgang, and 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, no. 3: 405-409.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit, S, Alijah, A, Rozhenko, AB, Streubel, R, and Schoeller, Wolfgang. 2002. “Donor-acceptor interactions with electrophilic terminal phosphinidene complexes”. JOURNAL OF ORGANOMETALLIC CHEMISTRY 643-644: 223-230.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller, Wolfgang, Begemann, C, Niecke, E, and 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.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller, Wolfgang, Rozhenko, AB, and Grigoleit, S. 2001. “On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no. 11: 2891-2898.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae, Dirk, Brodbeck, R, and Hinze, J. 2001. “Examination of several density functionals in numerical Kohn-Sham calculations for atoms”. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82 (5): 227-241.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole, S, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2001. “(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent”. SCIENCE 292 (5523): 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab, M, Sundermann, A, Schick, G, Loew, A, Nieger, M, Schoeller, Wolfgang, and Niecke, E. 2001. “(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies”. ORGANOMETALLICS 20 (9): 1770-1775.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe, Uwe, and Huarte-Larranaga, F. 2001. “Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation”. CHEMICAL PHYSICS LETTERS 349 (3-4): 321-328.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga, F, and Manthe, Uwe. 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.
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, Uwe. 2001. “Reaction Rates”. In Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics, ed. Jakubetz W., 167. Berlin/Heidelberg: Springer-Verlag.
PUB
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer, M, Manthe, Uwe, and Stock, G. 2001. “Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics”. JOURNAL OF CHEMICAL PHYSICS 114 (5): 2001-2012.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier, C, and Manthe, Uwe. 2001. “Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster”. JOURNAL OF CHEMICAL PHYSICS 115 (12): 5477-5484.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman, JM, Wang, DY, Huang, XC, Huarte-Larranaga, F, and Manthe, Uwe. 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.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller, Wolfgang, Rozhenko, AJB, and 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.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller, Wolfgang, and Rozhenko, AB. 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, no. 3: 845-850.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott, T, Jutzi, Peter, Schoeller, Wolfgang, Stammler, A, and Stammler, Hans-Georg. 2001. “Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes”. ORGANOMETALLICS 20 (25): 5492-5494.
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