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402 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
The (Me5C5)Si+ cation: A stable derivative of HSi+
Jutzi, Peter, The (Me5C5)Si+ cation: A stable derivative of HSi+. SCIENCE 305 (5685). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them
Rozhenko, AB, Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them. RUSSIAN JOURNAL OF GENERAL CHEMISTRY 74 (4). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Exchange energy for two-active-electron diatomic systems within the surface integral method
Scott, TC, Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15 (2). , 2004
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene
Letzel, Matthias, Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (31). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
alpha-bond stretching: A static approach for dynamic process
Scheschkewitz, D, alpha-bond stretching: A static approach for dynamic process. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (5). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.
Schoeller, Wolfgang, Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.. 227 (). , 2004
PUB | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group
Dumitrescu, A, Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group. INORGANIC CHEMISTRY 43 (21). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)
Rodriguez, A, Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (37). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
First-principles theory for the H+CH4 -> H2+CH3 reaction
Wu, T, First-principles theory for the H+CH4 -> H2+CH3 reaction. Science 306 (5705). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations
Coutinho-Neto, M. D., The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics 121 (19). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study
Schoeller, Wolfgang, The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study. INORGANIC CHEMISTRY 43 (8). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Synthesis, reactivity, and ligand properties of a stable alkyl carbene
Lavallo, V, Synthesis, reactivity, and ligand properties of a stable alkyl carbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (28). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction
Manthe, Uwe, The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6 (21). , 2004
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach
van Harrevelt, R., Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 121 (12). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)
van Harrevelt, R., Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics 121 (8). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D
Bruder, Andreas, SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D. (). Bielefeld (Germany), 2003
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
Theoretical study of the potential stability of the peroxo nitrate radical
Eisfeld, Wolfgang, Theoretical study of the potential stability of the peroxo nitrate radical. JOURNAL OF CHEMICAL PHYSICS 119 (9). , 2003
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
The sudden-polarization effect and its role in the ultrafast photochemistry of ethene
Viel, A, The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42 (29). , 2003
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems
Schoeller, Wolfgang, Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems. NEW ASPECTS IN PHOSPHORUS CHEMISTRY III 229 (). , 2003
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Iron-fragment-substituted heterosiloxanes of gallium [Cp(OC)(2)Fe-SiR2OGaR'(2)](2) (R, R' = alkyl, aryl) - Structures of [Cp(OC)(2)Fe-SiR2OGaMe2](2) (R = Me, Ph)
Malisch, W, Iron-fragment-substituted heterosiloxanes of gallium [Cp(OC)(2)Fe-SiR2OGaR'(2)](2) (R, R' = alkyl, aryl) - Structures of [Cp(OC)(2)Fe-SiR2OGaMe2](2) (R = Me, Ph). EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (11). , 2003
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS)
Schoeller, Wolfgang, On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL 9 (15). , 2003
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments
Schoeller, Wolfgang, On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 629 (5). , 2003
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections
Krawczyk, RP, Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections. JOURNAL OF CHEMICAL PHYSICS 119 (3). , 2003
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction
Wu, T, A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS 119 (1). , 2003
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2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results
Huarte-Larranaga, F, Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results. JOURNAL OF CHEMICAL PHYSICS 118 (18). , 2003
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode
Despagnet-Ayoub, E, (Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125 (1). , 2003
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3
Huarte-Larranaga, F, Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS 117 (10). , 2002
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum
Eisfeld, Wolfgang, Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum. JOURNAL OF CHEMICAL PHYSICS 117 (9). , 2002
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Are helionitronium trications stable?
Eisfeld, Wolfgang, Are helionitronium trications stable?. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99 (24). , 2002
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval
Huarte-Larranaga, F, Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval. JOURNAL OF CHEMICAL PHYSICS 116 (7). , 2002
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6
Grigoleit, Sonja, Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6. (). Bielefeld, 2002
PUB | Dateien verfügbar
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions
Pott, T, Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions. ORGANOMETALLICS 21 (15). , 2002
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Singlet diradicals: from transition states to crystalline compounds
Scheschkewitz, D, Singlet diradicals: from transition states to crystalline compounds. SCIENCE 295 (5561). , 2002
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene
Despagnet, E, Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41 (15). , 2002
PUB | DOI | WoS | PubMed | Europe PMC
 
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 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
Quantum dynamics of triatomic molecules : a hyperspherical description
Schiffels, Peter, Quantum dynamics of triatomic molecules : a hyperspherical description. (). Bielefeld (Germany), 2002
PUB | Datei
 
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: 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: 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
PUB | DOI | WoS
 
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
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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
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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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
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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: 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
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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
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
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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: 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: 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
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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
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
 
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
PUB | WoS
 
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
PUB | WoS
 
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
PUB | WoS
 
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
 
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
PUB | WoS
 
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: 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: 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: 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: 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: 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
 

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