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402 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi, Peter, Mix, Andreas, Rummel, B, Schoeller, Wolfgang, Neumann, B, and Stammler, Hans-Georg. 2004. “The (Me5C5)Si+ cation: A stable derivative of HSi+”. SCIENCE 305 (5685): 849-851.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko, AB, Povolotskii, MI, and Schoeller, Wolfgang. 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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott, TC, Aubert-Frecon, M, Andrae, Dirk, Grotendorst, J, Morgan, JD, and Glasser, ML. 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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel, Matthias, Decker, B, Rozhenko, AB, Schoeller, Wolfgang, and Mattay, Jochen. 2004. “Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (31): 9669-9674.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz, D, Amii, H, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2004. “alpha-bond stretching: A static approach for dynamic process”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (5): 585-587.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Schoeller, Wolfgang. 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, VL, Romanenko, VD, Mari, A, Schoeller, Wolfgang, Bourissou, D, and 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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez, A, Tham, FS, Schoeller, Wolfgang, and Bertrand, G. 2004. “Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (37): 4876-4880.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu, T, Werner, HJ, and Manthe, Uwe. 2004. “First-principles theory for the H+CH4 -> H2+CH3 reaction”. Science 306 (5705): 2227-2229.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto, M. D., Viel, A., and Manthe, Uwe. 2004. “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”. Journal of Chemical Physics 121 (19): 9207-9210.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
Schoeller, Wolfgang, and 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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo, V, Mafhouz, J, Canac, Y, Donnadieu, B, Schoeller, Wolfgang, and Bertrand, G. 2004. “Synthesis, reactivity, and ligand properties of a stable alkyl carbene”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (28): 8670-8671.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
Manthe, Uwe, Capecchi, G., and 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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
van Harrevelt, R., and Manthe, Uwe. 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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
van Harrevelt, R., and Manthe, Uwe. 2004. “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”. Journal of Chemical Physics 121 (8): 3829-3835.
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2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
Bruder, Andreas. 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, Wolfgang, and Morokuma, K. 2003. “Theoretical study of the potential stability of the peroxo nitrate radical”. JOURNAL OF CHEMICAL PHYSICS 119 (9): 4682-4688.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel, A, Krawczyk, RP, Manthe, Uwe, and Domcke, W. 2003. “The sudden-polarization effect and its role in the ultrafast photochemistry of ethene”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42 (29): 3434-3436.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
Schoeller, Wolfgang. 2003. “Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems”. NEW ASPECTS IN PHOSPHORUS CHEMISTRY III 229: 75-94.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Malisch, W, Schumacher, D, Schmiedeskamp, B, Jehle, H, Eisner, D, Schoeller, Wolfgang, and 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, no. 11: 2133-2138.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller, Wolfgang, Rozhenko, A, Bourissou, D, and 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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
Schoeller, Wolfgang. 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.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk, RP, Viel, A, Manthe, Uwe, and 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.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu, T, and Manthe, Uwe. 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.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga, F, and Manthe, Uwe. 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.
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub, E, Sole, S, Gornitzka, H, Rozhenko, AB, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2003. “(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125 (1): 124-130.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Huarte-Larranaga, F, and Manthe, Uwe. 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.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld, Wolfgang, and 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.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld, Wolfgang, and Francisco, JS. 2002. “Are helionitronium trications stable?”. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99 (24): 15303-15307.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga, F, and Manthe, Uwe. 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.
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Grigoleit, Sonja. 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, Peter, Kaim, W, Schoeller, Wolfgang, Neumann, B, Stammler, A, Stammler, Hans-Georg, and Wanner, M. 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.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz, D, Amii, H, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2002. “Singlet diradicals: from transition states to crystalline compounds”. SCIENCE 295 (5561): 1880-1881.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet, E, Gornitzka, H, Rozhenko, AB, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. 2002. “Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41 (15): 2835-2837.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato, T, Gornitzka, H, Baceiredo, A, Schoeller, Wolfgang, and Bertrand, G. 2002. “Synthesis and rearrangement of diphosphorus analogues of amidinium salts”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124 (11): 2506-2512.
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
Schiffels, Peter. 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, Uwe. 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, Uwe. 2002. “Quantum Molecular Dynamics with Wave Packets”. In NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, ed. Grotendorst J., Marx D., and Muramatsu A., 10:361. Jülich: NIC.
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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.
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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: 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.
PUB | DOI | WoS
 
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.
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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.
PUB | DOI | WoS
 
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.
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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.
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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: 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.
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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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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae, Dirk. 2001. “Numerical self-consistent field method for polyatomic molecules”. MOLECULAR PHYSICS 99 (4): 327-334.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner, M, Nieger, M, Ruban, A, Schoeller, Wolfgang, and 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.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Bertrand, G, Eisfeld, Wolfgang, Nyulaszi, L, Reau, R, Regitz, M, and Szieberth, D. 2000. “Diphosphetes-substituent stabilized ring systems”. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, no. 11: 2324-2327.
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe, Uwe. 2000. “Direct Calculation of Reaction Rates”. In Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics, ed. A. Riganelli and A. Lagana, 130. Berlin/Heidelberg: Springer-Verlag.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae, Dirk, Reiher, M, and 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.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
Schoeller, Wolfgang, Eisner, D, Grigoleit, S, Rozhenko, AB, and Alijah, A. 2000. “On the transition metal complexation (Fischer-type) of phosphanylcarbenes”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122 (41): 10115-10120.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat, D, Hoffbauer, W, Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. 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.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato, T, Gornitzka, H, Baceiredo, A, Schoeller, Wolfgang, and Bertrand, G. 2000. “A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations”. SCIENCE 289 (5480): 754-756.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Manthe, Uwe, and 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.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Schoeller, Wolfgang, and Rozhenko, A. 2000. “Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no. 2: 375-381.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Sundermann, A, and Schoeller, Wolfgang. 2000. “Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122 (19): 4729-4734.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
Andrae, Dirk, Reiher, M, and 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.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, Uwe. 2000. “Reaction dynamics”. NACHRICHTEN AUS DER CHEMIE 48 (3): 305-308.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Huarte-Larranaga, F, and Manthe, Uwe. 2000. “Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate”. JOURNAL OF CHEMICAL PHYSICS 113 (13): 5115-5118.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Matzkies, F, and Manthe, Uwe. 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.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. 2000. “Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 498 (1-3): 1-20.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, Wolfgang. 2000. “On the electronic properties of substituted phosphanylcarbenes”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no. 2: 369-374.
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Andrae, Dirk. 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Vilsmaier, E, Roth, W, Eisfeld, Wolfgang, Preis, A, Bergstrasser, U, Philipp, R, Schwarzl, S, Schmadel, K, and Magnano, M. 1999. “Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent”. JOURNAL OF MOLECULAR STRUCTURE 513 (1-3): 117-126.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Eisfeld, Wolfgang, and 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Weber, Lothar, Uthmann, Stefan, Stammler, Hans-Georg, Neumann, Beate, Schoeller, Wolfgang, Boese, Roland, and Bläser, Dieter. 1999. “Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles”. European Journal of Inorganic Chemistry, no. 12: 2369-2381.
PUB | WoS
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Schoeller, Wolfgang, Schneider, R, and 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, Wolfgang, Sundermann, A, Reiher, M, and 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, no. 7: 1155-1159.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke, E, Fuchs, A, Nieger, M, Schmidt, O, and Schoeller, Wolfgang. 1999. “1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38 (20): 3031-3034.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Weber, Lothar, Schnieder, M., Stammler, Hans-Georg, Neumann, Beate, and Schoeller, Wolfgang. 1999. “Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles”. European Journal of Inorganic Chemistry, no. 7: 1193-1198.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Schoeller, Wolfgang, Friedrich, O, Sundermann, A, and 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke, E, Nieger, M, Schmidt, O, Gudat, D, and Schoeller, Wolfgang. 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann, A, and Schoeller, Wolfgang. 1999. “Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes”. INORGANIC CHEMISTRY 38 (26): 6261-6270.
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Canac, Y, Bourissou, D, Gornitzka, H, Schoeller, Wolfgang, Baceiredo, A, and 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, Lothar, Scheffer, Matthias H., Stammler, Hans-Georg, Neumann, Beate, Schoeller, Wolfgang, Sundermann, A., and Laali, Kenneth. 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp, UH, Jutzi, Peter, Mix, Andreas, Neumam, B, Stammler, Hans-Georg, and Schoeller, Wolfgang. 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Manthe, Uwe, Bian, WS, and Werner, HJ. 1999. “Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction”. CHEMICAL PHYSICS LETTERS 313 (3-4): 647-654.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Matzkies, F, and Manthe, Uwe. 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Schoeller, Wolfgang, Sundermann, A, and 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.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. 1999. “Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2”. MAGNETIC RESONANCE IN CHEMISTRY 37 (8): 551-563.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Eisfeld, Wolfgang, and 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.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Schoeller, Wolfgang, and Sundermann, A. 1998. “Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation”. INORGANIC CHEMISTRY 37 (12): 3034-3039.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Sundermann, A, Reiher, M, and Schoeller, Wolfgang. 1998. “Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no. 3: 305-310.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller, Wolfgang, Tubbesing, U, and Rozhenko, AB. 1998. “1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no. 7: 951-955.
PUB | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt, H, Keitemeyer, S, Neumann, B, Stammler, Hans-Georg, Schoeller, Wolfgang, and Jutzi, Peter. 1998. “Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand”. ORGANOMETALLICS 17 (11): 2149-2151.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
Schoeller, Wolfgang. 1998. “On the electronic structure of dihalogenophosphenium cations”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 422 (1-3): 285-291.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt, O, Fuchs, A, Gudat, D, Nieger, M, Hoffbauer, W, Niecke, E, and Schoeller, Wolfgang. 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.
PUB | DOI | WoS | PubMed | Europe PMC
 

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