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401 Publikationen

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: 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.
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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.
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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.
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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, pp. 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, vol. 82, 2001, pp. 227-241.
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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.
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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, vol. 349, 2001, pp. 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, 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.
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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.
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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, pp. 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, vol. 617-618, 2001, pp. 435-443.
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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: 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: 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: 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: 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: 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
 
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: 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: 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.
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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, 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.
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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, vol. 146, 1999, pp. 781-784.
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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.
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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.
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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.
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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
 

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