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404 Publikationen

2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Numerical self-consistent field method for polyatomic molecules
Andrae, Dirk, Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS 99 (4). , 2001
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Synthesis of the adduct DMAP center dot BrP(=N-Mes)(2) and of the salt [(DMAP)(2)P(=NMes)(2)]Br+
Blattner, M, 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). , 2000
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Diphosphetes-substituent stabilized ring systems
Bertrand, G, Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 (11). , 2000
PUB | DOI | WoS
 
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Direct Calculation of Reaction Rates
Manthe, Uwe, Direct Calculation of Reaction Rates. Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics (). Berlin/Heidelberg, 2000
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations
Andrae, Dirk, Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 76 (4). , 2000
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
On the transition metal complexation (Fischer-type) of phosphanylcarbenes
Schoeller, Wolfgang, On the transition metal complexation (Fischer-type) of phosphanylcarbenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122 (41). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes
Gudat, D, NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes. MAGNETIC RESONANCE IN CHEMISTRY 38 (10). , 2000
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations
Kato, T, A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations. SCIENCE 289 (5480). , 2000
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results
Manthe, Uwe, Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS 113 (14). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study
Sundermann, A, Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122 (19). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms
Andrae, Dirk, A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms. CHEMICAL PHYSICS LETTERS 320 (5-6). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition
Schoeller, Wolfgang, Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2). , 2000
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Reaction dynamics
Manthe, Uwe, Reaction dynamics. NACHRICHTEN AUS DER CHEMIE 48 (3). , 2000
PUB
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate
Huarte-Larranaga, F, Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS 113 (13). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl
Matzkies, F, Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl. JOURNAL OF CHEMICAL PHYSICS 112 (1). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation
Rozhenko, AB, Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 498 (1-3). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
On the electronic properties of substituted phosphanylcarbenes
Schoeller, Wolfgang, On the electronic properties of substituted phosphanylcarbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2). , 2000
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules
Andrae, Dirk, Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS 336 (6). , 2000
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent
Vilsmaier, E, Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE 513 (1-3). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations
Eisfeld, Wolfgang, Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY B 103 (27). , 1999
PUB | DOI | WoS
 

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