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404 Publikationen

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.
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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, 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: 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.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
U. Manthe, “Reaction dynamics”, NACHRICHTEN AUS DER CHEMIE, vol. 48, 2000, pp. 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, vol. 113, 2000, : 5115.
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
 

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