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407 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Synthesis and rearrangement of diphosphorus analogues of amidinium salts
Kato, T, Synthesis and rearrangement of diphosphorus analogues of amidinium salts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124 (11). , 2002
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems
Manthe, Uwe, Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem. 1 (). , 2002
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2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Quantum Molecular Dynamics with Wave Packets
Manthe, Uwe, Quantum Molecular Dynamics with Wave Packets. NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s 10 (). Jülich, 2002
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Asymptotics of quantum mechanical atom-ion systems
Scott, TC, Asymptotics of quantum mechanical atom-ion systems. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13 (3). , 2002
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2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies
Boelsen, CKG, From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies. 177 (8-9). , 2002
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies
Raab, M, NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies. 177 (8-9). , 2002
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group
Dumitrescu, A, A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (8). , 2002
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
On the electronic structure of main group diazadiene complexes, with boron, aluminium, gallium and indium, a density functional evaluation
Schoeller, Wolfgang, 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 (3). , 2002
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Donor-acceptor interactions with electrophilic terminal phosphinidene complexes
Grigoleit, S, Donor-acceptor interactions with electrophilic terminal phosphinidene complexes. JOURNAL OF ORGANOMETALLIC CHEMISTRY 643-644 (). , 2002
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives
Schoeller, Wolfgang, Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives. JOURNAL OF PHYSICAL CHEMISTRY A 105 (47). , 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation
Schoeller, Wolfgang, On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (11). , 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Examination of several density functionals in numerical Kohn-Sham calculations for atoms
Andrae, Dirk, Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82 (5). , 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent
Sole, S, (Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent. SCIENCE 292 (5523). , 2001
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies
Raab, M, (NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies. ORGANOMETALLICS 20 (9). , 2001
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation
Manthe, Uwe, Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS 349 (3-4). , 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations
Huarte-Larranaga, F, Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations. JOURNAL OF PHYSICAL CHEMISTRY A 105 (12). , 2001
PUB | DOI | WoS
 
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Reaction Rates
Manthe, Uwe, Reaction Rates. Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics (). Berlin/Heidelberg, 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics
Santer, M, Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS 114 (5). , 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster
Meier, C, Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS 115 (12). , 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction
Bowman, JM, The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS 114 (21). , 2001
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation
Schoeller, Wolfgang, On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (3). , 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods
Schoeller, Wolfgang, Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods. JOURNAL OF ORGANOMETALLIC CHEMISTRY 617-618 (1). , 2001
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes
Pott, T, Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes. ORGANOMETALLICS 20 (25). , 2001
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
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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
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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
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles
Weber, Lothar, Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles. European Journal of Inorganic Chemistry (12). , 1999
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1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Interaction of donors with electron deficient low-coordinated phosphorus compounds
Schoeller, Wolfgang, Interaction of donors with electron deficient low-coordinated phosphorus compounds. 146 (). , 1999
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
On the bonding properties of diphosphanylmethanide complexes with the group-14 elements silicon, germanium, tin, and lead in their divalent oxidation states
Schoeller, Wolfgang, 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 (7). , 1999
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex
Niecke, E, 1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38 (20). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles
Weber, Lothar, Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles. European Journal of Inorganic Chemistry (7). , 1999
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)
Schoeller, Wolfgang, Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS 18 (11). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
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
Niecke, E, 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 121 (3). , 1999
PUB | DOI | WoS
 

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