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402 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
P. Jutzi, et al., “The (Me5C5)Si+ cation: A stable derivative of HSi+”, SCIENCE, vol. 305, 2004, pp. 849-851.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
A.B. Rozhenko, M.I. Povolotskii, and W. Schoeller, “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, vol. 74, 2004, pp. 500-514.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
T.C. Scott, et al., “Exchange energy for two-active-electron diatomic systems within the surface integral method”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, vol. 15, 2004, pp. 101-128.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
M. Letzel, et al., “Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 126, 2004, pp. 9669-9674.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
D. Scheschkewitz, et al., “alpha-bond stretching: A static approach for dynamic process”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 43, 2004, pp. 585-587.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
W. Schoeller, “Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.”, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 227, 2004, : 021-COMP.
PUB | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
A. Dumitrescu, et al., “Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group”, INORGANIC CHEMISTRY, vol. 43, 2004, pp. 6546-6548.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
A. Rodriguez, et al., “Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 43, 2004, pp. 4876-4880.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
T. Wu, H.J. Werner, and U. Manthe, “First-principles theory for the H+CH4 -> H2+CH3 reaction”, Science, vol. 306, 2004, pp. 2227-2229.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
M.D. Coutinho-Neto, A. Viel, and U. Manthe, “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”, Journal of Chemical Physics, vol. 121, 2004, pp. 9207-9210.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
W. Schoeller and D. Eisner, “The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study”, INORGANIC CHEMISTRY, vol. 43, 2004, pp. 2585-2589.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
V. Lavallo, et al., “Synthesis, reactivity, and ligand properties of a stable alkyl carbene”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 126, 2004, pp. 8670-8671.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
U. Manthe, G. Capecchi, and H.J. Werner, “The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, 2004, pp. 5026-5030.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
R. van Harrevelt and U. Manthe, “Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach”, Journal of Chemical Physics, vol. 121, 2004, pp. 5623-5628.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
R. van Harrevelt and U. Manthe, “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”, Journal of Chemical Physics, vol. 121, 2004, pp. 3829-3835.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
A. Bruder, 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, 2003.
PUB | PDF
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
W. Eisfeld and K. Morokuma, “Theoretical study of the potential stability of the peroxo nitrate radical”, JOURNAL OF CHEMICAL PHYSICS, vol. 119, 2003, pp. 4682-4688.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
A. Viel, et al., “The sudden-polarization effect and its role in the ultrafast photochemistry of ethene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 42, 2003, pp. 3434-3436.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
W. Schoeller, “Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems”, NEW ASPECTS IN PHOSPHORUS CHEMISTRY III, vol. 229, 2003, pp. 75-94.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
W. Malisch, et al., “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, 2003, pp. 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
W. Schoeller, et al., “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, vol. 9, 2003, pp. 3611-3617.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
W. Schoeller, “On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments”, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, vol. 629, 2003, pp. 816-827.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
R.P. Krawczyk, et al., “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, vol. 119, 2003, pp. 1397-1411.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
T. Wu and U. Manthe, “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, vol. 119, 2003, pp. 14-23.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
F. Huarte-Larranaga and U. Manthe, “Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results”, JOURNAL OF CHEMICAL PHYSICS, vol. 118, 2003, pp. 8261-8267.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
E. Despagnet-Ayoub, et al., “(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 125, 2003, pp. 124-130.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
F. Huarte-Larranaga and U. Manthe, “Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3”, JOURNAL OF CHEMICAL PHYSICS, vol. 117, 2002, pp. 4635-4638.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
W. Eisfeld and K. Morokuma, “Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum”, JOURNAL OF CHEMICAL PHYSICS, vol. 117, 2002, pp. 4361-4370.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
W. Eisfeld and J.S. Francisco, “Are helionitronium trications stable?”, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, vol. 99, 2002, pp. 15303-15307.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
F. Huarte-Larranaga and U. Manthe, “Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval”, JOURNAL OF CHEMICAL PHYSICS, vol. 116, 2002, pp. 2863-2869.
PUB | DOI | WoS
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
S. Grigoleit, Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6, Bielefeld: Bielefeld University, 2002.
PUB | Dateien verfügbar
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
T. Pott, et al., “Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions”, ORGANOMETALLICS, vol. 21, 2002, pp. 3169-3172.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
D. Scheschkewitz, et al., “Singlet diradicals: from transition states to crystalline compounds”, SCIENCE, vol. 295, 2002, pp. 1880-1881.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
E. Despagnet, et al., “Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 41, 2002, pp. 2835-2837.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
T. Kato, et al., “Synthesis and rearrangement of diphosphorus analogues of amidinium salts”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 124, 2002, pp. 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
P. Schiffels, Quantum dynamics of triatomic molecules : a hyperspherical description, Bielefeld (Germany): Bielefeld University, 2002.
PUB | Datei
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
U. Manthe, “Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems”, J. Theo. Comp. Chem., vol. 1, 2002, pp. 153.
PUB
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
U. Manthe, “Quantum Molecular Dynamics with Wave Packets”, NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, G. J., M. D., and M. A., eds., vol. 10, Jülich: NIC, 2002, pp.361.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
A. Dumitrescu, et al., “A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2002, pp. 1953-1956.
PUB | DOI | WoS
 
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, vol. 13, 2002, pp. 233-255.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
C.K.G. Boelsen, et al., “From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 177, 2002, pp. 2015-2015.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
M. Raab, et al., “NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 177, 2002, pp. 2153-2154.
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, pp. 405-409.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
S. Grigoleit, et al., “Donor-acceptor interactions with electrophilic terminal phosphinidene complexes”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol. 643-644, 2002, pp. 223-230.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
W. Schoeller, et al., “Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 105, 2001, pp. 10731-10738.
PUB | DOI | WoS
 
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, pp. 2891-2898.
PUB | WoS
 
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, vol. 82, 2001, pp. 227-241.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
S. Sole, et al., “(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent”, SCIENCE, vol. 292, 2001, pp. 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
M. Raab, et al., “(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies”, ORGANOMETALLICS, vol. 20, 2001, pp. 1770-1775.
PUB | DOI | WoS
 
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, vol. 349, 2001, pp. 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, vol. 105, 2001, pp. 2522-2529.
PUB | DOI | WoS
 
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
U. Manthe, “Reaction Rates”, Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics, J. W., ed., Berlin/Heidelberg: Springer-Verlag, 2001, pp.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, vol. 114, 2001, pp. 2001-2012.
PUB | DOI | WoS
 
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, vol. 115, 2001, pp. 5477-5484.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
J.M. Bowman, et al., “The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction”, JOURNAL OF CHEMICAL PHYSICS, vol. 114, 2001, pp. 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, pp. 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, vol. 617-618, 2001, pp. 435-443.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
T. Pott, et al., “Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes”, ORGANOMETALLICS, vol. 20, 2001, pp. 5492-5494.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
D. Andrae, “Numerical self-consistent field method for polyatomic molecules”, MOLECULAR PHYSICS, vol. 99, 2001, pp. 327-334.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
M. Blattner, et al., “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, vol. 39, 2000, pp. 2768-2771.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
G. Bertrand, et al., “Diphosphetes-substituent stabilized ring systems”, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 2000, pp. 2324-2327.
PUB | DOI | WoS
 
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
U. Manthe, “Direct Calculation of Reaction Rates”, Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics, A. Riganelli and A. Lagana, eds., Berlin/Heidelberg: Springer-Verlag, 2000, pp.130.
PUB
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
D. Andrae, M. Reiher, and J. Hinze, “Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 76, 2000, pp. 473-499.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
W. Schoeller, et al., “On the transition metal complexation (Fischer-type) of phosphanylcarbenes”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 122, 2000, pp. 10115-10120.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
D. Gudat, et al., “NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 38, 2000, pp. 861-866.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
T. Kato, et al., “A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations”, SCIENCE, vol. 289, 2000, pp. 754-756.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
U. Manthe and F. Matzkies, “Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results”, JOURNAL OF CHEMICAL PHYSICS, vol. 113, 2000, pp. 5725-5731.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
W. Schoeller and A. Rozhenko, “Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2000, pp. 375-381.
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
A. Sundermann and W. Schoeller, “Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 122, 2000, pp. 4729-4734.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
D. Andrae, M. Reiher, and J. Hinze, “A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms”, CHEMICAL PHYSICS LETTERS, vol. 320, 2000, pp. 457-468.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
U. Manthe, “Reaction dynamics”, NACHRICHTEN AUS DER CHEMIE, vol. 48, 2000, pp. 305-308.
PUB
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
F. Huarte-Larranaga and U. Manthe, “Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate”, JOURNAL OF CHEMICAL PHYSICS, vol. 113, 2000, pp. 5115-5118.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
F. Matzkies and U. Manthe, “Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl”, JOURNAL OF CHEMICAL PHYSICS, vol. 112, 2000, pp. 130-136.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
A.B. Rozhenko, W. Schoeller, and M.I. Povolotskii, “Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 498, 2000, pp. 1-20.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
W. Schoeller, “On the electronic properties of substituted phosphanylcarbenes”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2000, pp. 369-374.
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
D. Andrae, “Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules”, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, vol. 336, 2000, pp. 413-525.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
E. Vilsmaier, et al., “Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent”, JOURNAL OF MOLECULAR STRUCTURE, vol. 513, 1999, pp. 117-126.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
W. Eisfeld and G. Maurer, “Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations”, JOURNAL OF PHYSICAL CHEMISTRY B, vol. 103, 1999, pp. 5716-5729.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
L. Weber, et al., “Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles”, European Journal of Inorganic Chemistry, 1999, pp. 2369-2381.
PUB | WoS
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
W. Schoeller, R. Schneider, and U. Tubbesing, “Interaction of donors with electron deficient low-coordinated phosphorus compounds”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 146, 1999, pp. 781-784.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
W. Schoeller, et al., “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, 1999, pp. 1155-1159.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
E. Niecke, et al., “1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 38, 1999, pp. 3031-3034.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
L. Weber, et al., “Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles”, European Journal of Inorganic Chemistry, 1999, pp. 1193-1198.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
W. Schoeller, et al., “Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)”, ORGANOMETALLICS, vol. 18, 1999, pp. 2099-2106.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
E. Niecke, et al., “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, vol. 121, 1999, pp. 519-522.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
A. Sundermann and W. Schoeller, “Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes”, INORGANIC CHEMISTRY, vol. 38, 1999, pp. 6261-6270.
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Y. Canac, et al., “2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 146, 1999, pp. 37-40.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
L. Weber, et al., “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, vol. 18, 1999, pp. 4216-4221.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
U.H. Berlekamp, et al., “Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 38, 1999, pp. 2048-2050.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
U. Manthe, W.S. Bian, and H.J. Werner, “Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction”, CHEMICAL PHYSICS LETTERS, vol. 313, 1999, pp. 647-654.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
F. Matzkies and U. Manthe, “Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach”, JOURNAL OF CHEMICAL PHYSICS, vol. 110, 1999, pp. 88-96.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
W. Schoeller, A. Sundermann, and M. Reiher, “Bonding properties of amidinate complexes of the group 14 elements silicon, germanium, tin, and lead in their divalent and tetravalent oxidation states”, INORGANIC CHEMISTRY, vol. 38, 1999, pp. 29-37.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
A.B. Rozhenko, W. Schoeller, and M.I. Povolotskii, “Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 37, 1999, pp. 551-563.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
W. Eisfeld and M. Regitz, “Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes”, JOURNAL OF ORGANIC CHEMISTRY, vol. 63, 1998, pp. 2814-2823.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
W. Schoeller and A. Sundermann, “Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation”, INORGANIC CHEMISTRY, vol. 37, 1998, pp. 3034-3039.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
A. Sundermann, M. Reiher, and W. Schoeller, “Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1998, pp. 305-310.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
W. Schoeller, U. Tubbesing, and A.B. Rozhenko, “1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1998, pp. 951-955.
PUB | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
H. Schmidt, et al., “Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand”, ORGANOMETALLICS, vol. 17, 1998, pp. 2149-2151.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
W. Schoeller, “On the electronic structure of dihalogenophosphenium cations”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 422, 1998, pp. 285-291.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
O. Schmidt, et al., “Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 37, 1998, pp. 949-952.
PUB | DOI | WoS | PubMed | Europe PMC
 

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