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401 Publikationen

2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
A stable P-heterocyclic carbene
Martin, D, A stable P-heterocyclic carbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44 (11). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory
Rozhenko, Alexander B., Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory. Journal of Molecular Structure: THEOCHEM 732 (1-3). , 2005
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027
Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)
Eisfeld, Wolfgang, Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN). JOURNAL OF CHEMICAL PHYSICS 120 (13). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model
Neumann, S, Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6 (23). , 2004
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030
Effects of higher order Jahn-Teller coupling on the nuclear dynamics
Viel, A, Effects of higher order Jahn-Teller coupling on the nuclear dynamics. JOURNAL OF CHEMICAL PHYSICS 120 (10). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation
Viel, A, Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation. JOURNAL OF CHEMICAL PHYSICS 120 (23). , 2004
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2004 | Bielefelder E-Dissertation | PUB-ID: 2305962
Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels
Tönsing, Thorsten, Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels. (). Bielefeld (Germany), 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one
Siemeling, U, Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one. ORGANOMETALLICS 23 (4). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method
Scott, TC, Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37 (22). , 2004
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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
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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
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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
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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
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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
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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
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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
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS | PubMed | Europe PMC
 
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
PUB | DOI | WoS
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827
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
PUB | DOI | WoS | PubMed | Europe PMC
 
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
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 | 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
 
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
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
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
 

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