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401 Publikationen

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: 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: 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: 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
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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
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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
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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
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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: 2339052
Diphosphetes-substituent stabilized ring systems
Bertrand, G, Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 (11). , 2000
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes
Sundermann, A, Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY 38 (26). , 1999
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles
Canac, Y, 2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles. 146 (). , 1999
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Formation of Ferriophosphanyl- and Ferrioarsanyl-Functionalized Carbocation Salts by Alkylation, Protonation and Silylation of (η5-C5Me5)(CO)2FePn=C(NMe2)2 (Pn = P, As)
Weber, Lothar, 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 18 (20). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands
Berlekamp, UH, Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38 (13-14). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction
Manthe, Uwe, Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS 313 (3-4). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach
Matzkies, F, Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach. JOURNAL OF CHEMICAL PHYSICS 110 (1). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Bonding properties of amidinate complexes of the group 14 elements silicon, germanium, tin, and lead in their divalent and tetravalent oxidation states
Schoeller, Wolfgang, Bonding properties of amidinate complexes of the group 14 elements silicon, germanium, tin, and lead in their divalent and tetravalent oxidation states. INORGANIC CHEMISTRY 38 (1). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2
Rozhenko, AB, Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2. MAGNETIC RESONANCE IN CHEMISTRY 37 (8). , 1999
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes
Eisfeld, Wolfgang, Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes. JOURNAL OF ORGANIC CHEMISTRY 63 (9). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium
Sundermann, A, Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (3). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation
Schoeller, Wolfgang, Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation. INORGANIC CHEMISTRY 37 (12). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
On the electronic structure of dihalogenophosphenium cations
Schoeller, Wolfgang, On the electronic structure of dihalogenophosphenium cations. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 422 (1-3). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties
Schoeller, Wolfgang, 1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (7). , 1998
PUB | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand
Schmidt, H, Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand. ORGANOMETALLICS 17 (11). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete
Schmidt, O, Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 37 (7). , 1998
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses
Meier, C, An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses. JOURNAL OF CHEMICAL PHYSICS 109 (1). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN
Manthe, Uwe, Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN. CHEMICAL PHYSICS LETTERS 282 (5-6). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine
Gerdts, T, A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine. CHEMICAL PHYSICS LETTERS 295 (3). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Variational wave packet method for dissipative photodesorption problems
Pesce, L, Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS 288 (2-4). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH
Matzkies, F, Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH. JOURNAL OF CHEMICAL PHYSICS 108 (12). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds
Canac, Y, Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds. SCIENCE 279 (5359). , 1998
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring
Siemeling, U, Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring. INORGANIC CHEMISTRY 37 (18). , 1998
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation
Schoeller, Wolfgang, The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation. INORGANIC CHEMISTRY 37 (13). , 1998
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
The resonance Raman spectrum of CH3I: An application of the MCTDH approach
Gerdts, T, The resonance Raman spectrum of CH3I: An application of the MCTDH approach. JOURNAL OF CHEMICAL PHYSICS 107 (17). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
Donor complexes of silylene, germylene, and stannylene
Schoeller, Wolfgang, Donor complexes of silylene, germylene, and stannylene. CHEMISCHE BERICHTE-RECUEIL 130 (7). , 1997
PUB | DOI | WoS
 
1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen
Rosenberger, Martina, Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. (). Bielefeld (Germany), 1997
PUB | PDF
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane
Schrodel, HP, An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane. CHEMISCHE BERICHTE-RECUEIL 130 (12). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
A room temperature stable 1,3-diphosphaallyl radical
Canac, Y, A room temperature stable 1,3-diphosphaallyl radical. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 119 (32). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
Digital simulation of potential step experiments using the extrapolation method
Strutwolf, J, Digital simulation of potential step experiments using the extrapolation method. ELECTROANALYSIS 9 (18). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
A wave packet approach to the Liouville-von Neumann equation for dissipative systems
Gerdts, T, A wave packet approach to the Liouville-von Neumann equation for dissipative systems. JOURNAL OF CHEMICAL PHYSICS 106 (8). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants
Matzkies, F, A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants. JOURNAL OF CHEMICAL PHYSICS 106 (7). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
Recursive evaluation of expectation values (r(k)) for arbitrary states of the relativistic one-electron atom
Andrae, Dirk, 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 30 (20). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations
Andrae, Dirk, Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 63 (1). , 1997
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Improved L(2)-stabilization theory to compute resonances under multichannel conditions
Salzgeber, RF, Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS 249 (3-4). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide
Thelen, V, Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 35 (3). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
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
Alcaraz, G, 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 35 (9). , 1996
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level
Schoeller, Wolfgang, Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level. 111 (1-4). , 1996
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation
Schoeller, Wolfgang, 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 129 (4). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Mechanism of the exchange reaction of halodiazirines with nucleophiles revisited. Synthesis of neutral, mono- or dicationic 4-16-membered phosphorus heterocycles
Alcaraz, G, 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 118 (5). , 1996
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
On the electronic structures of metaphosphate PX(3)((-)) and metaphosphite PX(2)((-)) anions, X=CH2,SIH2,NH,PH,O,S
Schoeller, Wolfgang, On the electronic structures of metaphosphate PX(3)((-)) and metaphosphite PX(2)((-)) anions, X=CH2,SIH2,NH,PH,O,S. 111 (1-4). , 1996
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation
Strutwolf, J, Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation. ELECTROANALYSIS 8 (11). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
A time-dependent discrete variable representation for (multiconfiguration) Hartree methods
Manthe, Uwe, A time-dependent discrete variable representation for (multiconfiguration) Hartree methods. JOURNAL OF CHEMICAL PHYSICS 105 (16). , 1996
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems
Manthe, Uwe, Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems (). Singapore, 1996
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates
Manthe, Uwe, Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates. CHEMICAL PHYSICS LETTERS 252 (1-2). , 1996
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Cation and anion stabilities of low-coordinated ii-bonded phosphorus systems. An ab initio quantum chemical investigation
Schoeller, Wolfgang, Cation and anion stabilities of low-coordinated ii-bonded phosphorus systems. An ab initio quantum chemical investigation. 110 (1-4). , 1996
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds
Niecke, E, Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds. 110 (1-4). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
The phospha-2-allyl-system: Electrochemical and quantum chemical investigations
Schoeller, Wolfgang, The phospha-2-allyl-system: Electrochemical and quantum chemical investigations. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 92 (10). , 1996
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets
Manthe, Uwe, Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets. CHEMICAL PHYSICS LETTERS 241 (5-6). , 1995
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome
Stiehler, Johannes, Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome. (). Bielefeld (Germany), 1995
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS
Schoeller, Wolfgang, RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 343 (). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE
Schoeller, Wolfgang, ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 8 (11). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE
Schoeller, Wolfgang, ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 332 (3). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
HALOGEN SUBSTITUTION AT PHOSPHORUS IN PHOSPHAALKENES AND PHOSPHASILENES VERSUS BIS(METHYLENE)PHOSPHORANES - A QUANTUM-CHEMICAL EVALUATION OF BONDING PROPERTIES
Schoeller, Wolfgang, HALOGEN SUBSTITUTION AT PHOSPHORUS IN PHOSPHAALKENES AND PHOSPHASILENES VERSUS BIS(METHYLENE)PHOSPHORANES - A QUANTUM-CHEMICAL EVALUATION OF BONDING PROPERTIES. JOURNAL OF PHYSICAL CHEMISTRY 99 (8). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
CARBENOID OR LITHIUM COMPLEX OF A CARBANION - SYNTHESIS AND STRUCTURE OF (ME(3)SI)(2)C=P(ARYL)=C(CL)LI(THF)(3) AND LICL ELIMINATION TO GIVE THE PHOSPHIRENE
NIECKE, E, CARBENOID OR LITHIUM COMPLEX OF A CARBANION - SYNTHESIS AND STRUCTURE OF (ME(3)SI)(2)C=P(ARYL)=C(CL)LI(THF)(3) AND LICL ELIMINATION TO GIVE THE PHOSPHIRENE. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 34 (17). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
A P2C2 4-MEMBERED RING WITH UNUSUAL BONDING - SYNTHESIS, STRUCTURE, AND RING-OPENING OF A 1,3-DIPHOSPHACYCLOBUTANE-2,4-DIYL
NIECKE, E, A P2C2 4-MEMBERED RING WITH UNUSUAL BONDING - SYNTHESIS, STRUCTURE, AND RING-OPENING OF A 1,3-DIPHOSPHACYCLOBUTANE-2,4-DIYL. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 34 (5). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
A new time-dependent approach to the direct calculation of reaction rates
Manthe, Uwe, A new time-dependent approach to the direct calculation of reaction rates. JOURNAL OF CHEMICAL PHYSICS 102 (23). , 1995
PUB | DOI | WoS
 

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