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407 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
T. Kato, H. Gornitzka, A. Baceiredo, W. Schoeller, and G. Bertrand, “Synthesis and rearrangement of diphosphorus analogues of amidinium salts”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124, 2506-2512.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
U. Manthe, “Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems”, J. Theo. Comp. Chem., 2002, 1, 153.
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2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
U. Manthe, in NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s (Eds.: G. J., M. D., M. A.), Nic, Jülich, 2002, p. 361.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
D. Andrae, “Numerical self-consistent field method for polyatomic molecules”, MOLECULAR PHYSICS, 2001, 99, 327-334.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
M. Blattner, M. Nieger, A. Ruban, W. Schoeller, and E. Niecke, “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, 2000, 39, 2768-2771.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
G. Bertrand, W. Eisfeld, L. Nyulaszi, R. Reau, M. Regitz, and D. Szieberth, “Diphosphetes-substituent stabilized ring systems”, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 2000, 2324-2327.
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
U. Manthe, in Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics (Eds.: A. Riganelli, A. Lagana), Springer-Verlag, Berlin/Heidelberg, 2000, p. 130.
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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, 2000, 76, 473-499.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
W. Schoeller, D. Eisner, S. Grigoleit, A. B. Rozhenko, and A. Alijah, “On the transition metal complexation (Fischer-type) of phosphanylcarbenes”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122, 10115-10120.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
D. Gudat, W. Hoffbauer, A. B. Rozhenko, W. Schoeller, and M. I. Povolotskii, “NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes”, MAGNETIC RESONANCE IN CHEMISTRY, 2000, 38, 861-866.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
T. Kato, H. Gornitzka, A. Baceiredo, W. Schoeller, and G. Bertrand, “A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations”, SCIENCE, 2000, 289, 754-756.
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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, 2000, 113, 5725-5731.
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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, 2000, 122, 4729-4734.
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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, 2000, 320, 457-468.
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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, 375-381.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
U. Manthe, “Reaction dynamics”, NACHRICHTEN AUS DER CHEMIE, 2000, 48, 305-308.
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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, 2000, 113, : 5115.
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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, 2000, 112, 130-136.
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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, 2000, 498, 1-20.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
W. Schoeller, “On the electronic properties of substituted phosphanylcarbenes”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2000, 369-374.
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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, 2000, 336, 413-525.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
E. Vilsmaier, W. Roth, W. Eisfeld, A. Preis, U. Bergstrasser, R. Philipp, S. Schwarzl, K. Schmadel, and M. Magnano, “Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent”, JOURNAL OF MOLECULAR STRUCTURE, 1999, 513, 117-126.
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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, 1999, 103, 5716-5729.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
L. Weber, S. Uthmann, H. - G. Stammler, B. Neumann, W. Schoeller, R. Boese, and D. Bläser, “Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles”, European Journal of Inorganic Chemistry, 1999, 2369-2381.
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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, 1999, 146, 781-784.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
W. Schoeller, A. Sundermann, M. Reiher, and A. Rozhenko, “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, 1155-1159.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
E. Niecke, A. Fuchs, M. Nieger, O. Schmidt, and W. Schoeller, “1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1999, 38, 3031-3034.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
L. Weber, M. Schnieder, H. - G. Stammler, B. Neumann, and W. Schoeller, “Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles”, European Journal of Inorganic Chemistry, 1999, 1193-1198.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
W. Schoeller, O. Friedrich, A. Sundermann, and A. Rozhenko, “Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)”, ORGANOMETALLICS, 1999, 18, 2099-2106.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
E. Niecke, M. Nieger, O. Schmidt, D. Gudat, and W. Schoeller, “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, 1999, 121, 519-522.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
A. Sundermann, and W. Schoeller, “Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes”, INORGANIC CHEMISTRY, 1999, 38, 6261-6270.
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Y. Canac, D. Bourissou, H. Gornitzka, W. Schoeller, A. Baceiredo, and G. Bertrand, “2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1999, 146, 37-40.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
L. Weber, M. H. Scheffer, H. - G. Stammler, B. Neumann, W. Schoeller, A. Sundermann, and K. Laali, “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, 1999, 18, 4216-4221.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
U. H. Berlekamp, P. Jutzi, A. Mix, B. Neumam, H. - G. Stammler, and W. Schoeller, “Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1999, 38, 2048-2050.
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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, 1999, 313, 647-654.
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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, 1999, 110, 88-96.
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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, 1999, 38, 29-37.
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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, 1999, 37, 551-563.
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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, 1998, 63, 2814-2823.
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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, 1998, 37, 3034-3039.
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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, 305-310.
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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, 951-955.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
H. Schmidt, S. Keitemeyer, B. Neumann, H. - G. Stammler, W. Schoeller, and P. Jutzi, “Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand”, ORGANOMETALLICS, 1998, 17, 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, 1998, 422, 285-291.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
O. Schmidt, A. Fuchs, D. Gudat, M. Nieger, W. Hoffbauer, E. Niecke, and W. Schoeller, “Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1998, 37, 949-952.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
C. Meier, V. Engel, and U. Manthe, “An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses”, JOURNAL OF CHEMICAL PHYSICS, 1998, 109, 36-41.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
U. Manthe, and F. Matzkies, “Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN”, CHEMICAL PHYSICS LETTERS, 1998, 282, 442-449.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
T. Gerdts, and U. Manthe, “A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine”, CHEMICAL PHYSICS LETTERS, 1998, 295, 167-174.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
L. Pesce, Y. Gerdts, U. Manthe, and P. Saalfrank, “Variational wave packet method for dissipative photodesorption problems”, CHEMICAL PHYSICS LETTERS, 1998, 288, 383-390.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
F. Matzkies, and U. Manthe, “Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH”, JOURNAL OF CHEMICAL PHYSICS, 1998, 108, 4828-4836.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Y. Canac, D. Bourissou, A. Baceiredo, H. Gornitzka, W. Schoeller, and G. Bertrand, “Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds”, SCIENCE, 1998, 279, 2080-2082.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
U. Siemeling, T. Turk, W. Schoeller, C. Redshaw, and V. C. Gibson, “Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring”, INORGANIC CHEMISTRY, 1998, 37, 4738-4739.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
W. Schoeller, and U. Tubbesing, “The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation”, INORGANIC CHEMISTRY, 1998, 37, 3183-3185.
PUB | DOI | WoS
 
1997 | Bielefelder E-Dissertation | PUB-ID: 2305135 OA
M. Rosenberger, Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen, Bielefeld University, Bielefeld (Germany), 1997.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
T. Gerdts, and U. Manthe, “The resonance Raman spectrum of CH3I: An application of the MCTDH approach”, JOURNAL OF CHEMICAL PHYSICS, 1997, 107, 6584-6593.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
W. Schoeller, and R. Schneider, “Donor complexes of silylene, germylene, and stannylene”, CHEMISCHE BERICHTE-RECUEIL, 1997, 130, 1013-1020.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
H. P. Schrodel, H. Noth, M. SchmidtAmelunxen, W. Schoeller, and A. Schmidpeter, “An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane”, CHEMISCHE BERICHTE-RECUEIL, 1997, 130, 1801-1805.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Y. Canac, A. Baceiredo, W. Schoeller, D. Gigmes, and G. Bertrand, “A room temperature stable 1,3-diphosphaallyl radical”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119, 7579-7580.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
J. Strutwolf, and W. Schoeller, “Digital simulation of potential step experiments using the extrapolation method”, ELECTROANALYSIS, 1997, 9, 1403-1408.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
T. Gerdts, and U. Manthe, “A wave packet approach to the Liouville-von Neumann equation for dissipative systems”, JOURNAL OF CHEMICAL PHYSICS, 1997, 106, 3017-3023.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
F. Matzkies, and U. Manthe, “A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants”, JOURNAL OF CHEMICAL PHYSICS, 1997, 106, 2646-2653.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
D. Andrae, “Recursive evaluation of expectation values (r(k)) for arbitrary states of the relativistic one-electron atom”, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1997, 30, 4435-4451.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
D. Andrae, and J. Hinze, “Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations”, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 63, 65-91.
PUB | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
W. Schoeller, U. Tubbesing, C. Begeman, and J. Strutwolf, in Phosphorus, Sulfur, and Silicon and the Related Elements, Gordon Breach Sci Publ Ltd, 1996, p. 101-104.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
R. F. Salzgeber, U. Manthe, T. Weiss, and C. Schlier, “Improved L(2)-stabilization theory to compute resonances under multichannel conditions”, CHEMICAL PHYSICS LETTERS, 1996, 249, 237-243.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
V. Thelen, D. Schmidt, M. Nieger, E. Niecke, and W. Schoeller, “Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, 35, 313-315.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
G. Alcaraz, A. Baceiredo, M. Nieger, W. Schoeller, and G. Bertrand, “X-ray crystal structure, ab initio calculations, and reactivity of 1,3,2 lambda(5)-diazaphosphetes: A new type of 4-pi-electron 4-membered heterocycle”, INORGANIC CHEMISTRY, 1996, 35, 2458-2462.
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
W. Schoeller, and U. Tubbesing, “The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation”, CHEMISCHE BERICHTE, 1996, 129, 419-425.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
W. Schoeller, J. Strutwolf, and E. Niecke, “Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1996, 111, 674-674.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
G. Alcaraz, V. Piquet, A. Baceiredo, F. Dahan, W. Schoeller, and G. Bertrand, “Mechanism of the exchange reaction of halodiazirines with nucleophiles revisited. Synthesis of neutral, mono- or dicationic 4-16-membered phosphorus heterocycles”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118, 1060-1065.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
W. Schoeller, and J. Strutwolf, “On the electronic structures of metaphosphate PX(3)((-)) and metaphosphite PX(2)((-)) anions, X=CH2,SIH2,NH,PH,O,S”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1996, 111, 673-673.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
J. Strutwolf, and W. Schoeller, “Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation”, ELECTROANALYSIS, 1996, 8, 1034-1039.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
U. Manthe, “A time-dependent discrete variable representation for (multiconfiguration) Hartree methods”, JOURNAL OF CHEMICAL PHYSICS, 1996, 105, 6989-6994.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
U. Manthe, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems (Ed.: C. M.), World Scientific Publishing, Singapore, 1996, p. 90.
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
U. Manthe, and F. Matzkies, “Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates”, CHEMICAL PHYSICS LETTERS, 1996, 252, 71-76.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
E. Niecke, P. Becker, A. Fuchs, M. Nieger, T. Schiffer, and W. Schoeller, in Phosphorus, Sulfur, and Silicon and the Related Elements, Gordon Breach Sci Publ Ltd, 1996, p. 613-616.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
W. Schoeller, W. Haug, J. Strutwolf, and T. Busch, “The phospha-2-allyl-system: Electrochemical and quantum chemical investigations”, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996, 92, 1751-1755.
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251 OA
J. Stiehler, Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome, Bielefeld University, Bielefeld (Germany), 1995.
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
U. Manthe, “Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets”, CHEMICAL PHYSICS LETTERS, 1995, 241, 497-501.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
W. Schoeller, and U. TUBBESING, “RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS”, THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1995, 343, 49-55.
PUB | DOI | WoS
 

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