Please note that PUB no longer supports Internet Explorer versions 8 or 9 (or earlier).

We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.

400 Publikationen

2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment
Westermann, Till, Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment. The Journal of Chemical Physics 139 (1). , 2013
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation
Wittenbrink, Nils, Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation. The Journal Of Physical Chemistry A 117 (32). , 2013
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
Westermann, Till, Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics 137 (22). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Vibrational Dynamics of the CH4 center dot F(-)Complex
Wodraszka, Robert, Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A 116 (46). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials
Welsch, Ralph, Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics 137 (24). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-
Palma, Juliana, A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics 137 (4). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy
Westermann, Till, First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics 136 (20). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation
Ndome, Hameth, Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics 137 (6). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations
Hammer, Thorsten, Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics 134 (22). , 2011
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study
Evenhuis, Christian R., Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A 115 (23). , 2011
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes
Marchenko, Anatolyi, Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes. Tetrahedron 67 (40). , 2011
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features
Bringmann, Sebastian, Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features. Organic & Biomolecular Chemistry 9 (21). , 2011
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
Manthe, Uwe, Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept. Molecular Physics 109 (11). , 2011
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-
Eisfeld, Wolfgang, Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-. The Journal of Chemical Physics 134 (5). , 2011
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane
Turcheniuk, Kostiantyn V., Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane. European Journal of Inorganic Chemistry 2011 (11). , 2011
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Static Electric Dipole Polarizabilities for Isoelectronic Sequences
Koch, Volker, Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry 111 (4). , 2011
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation
Michelswirth, Martin, Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation. Chem. Phys. Chem. 12 (4). , 2011
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Computational Insight into the Rh-Mediated Activation of White Phosphorus
Schoeller, Wolfgang, Computational Insight into the Rh-Mediated Activation of White Phosphorus. Inorganic Chemistry 50 (1). , 2011
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid
Schoeller, Wolfgang, Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid. Inorganic Chemistry 50 (6). , 2011
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects
Schoeller, Wolfgang, Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS 127 (3). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality
Schiffel, Gerd, A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality. JOURNAL OF CHEMICAL PHYSICS 133 (17). , 2010
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface
Schiffel, Gerd, Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface. JOURNAL OF PHYSICAL CHEMISTRY A 114 (36). , 2010
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Halogen migration vs. hydrogen halogenide elimination in reactions of 1-chloro-2,2,2-trifluoroethansulfonyl chloride and 1,2,2,2-tetrafluoroethansulfonyl fluoride with amines: theoretical and experimental investigation
Pustovit, Yuriy M., Halogen migration vs. hydrogen halogenide elimination in reactions of 1-chloro-2,2,2-trifluoroethansulfonyl chloride and 1,2,2,2-tetrafluoroethansulfonyl fluoride with amines: theoretical and experimental investigation. JOURNAL OF FLUORINE CHEMISTRY 131 (2). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates
Schiffel, Gerd, Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS 132 (8). , 2010
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes
Tarasevych, Arkadii, Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2010 (10). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates
Timoshenko, Vadim M., Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates. JOURNAL OF FLUORINE CHEMISTRY 131 (2). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3
Schiffel, Gerd, Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS 132 (19). , 2010
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
van der Waals interactions in sterically crowded disilenes
Schoeller, Wolfgang, van der Waals interactions in sterically crowded disilenes. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 957 (1-3). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator
Schiffel, Gerd, On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator. CHEMICAL PHYSICS 374 (1-3). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5
Jutzi, Peter, Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5. ORGANOMETALLICS 29 (21). , 2010
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation
Stoll, Ion, Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation. CRYSTENGCOMM 11 (2). , 2009
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound
Jutzi, Peter, Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound. ORGANOMETALLICS 28 (7). , 2009
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound
Jutzi, Peter, [2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48 (14). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Autocatalytic degradation of white phosphorus with silylenes
Schoeller, Wolfgang, Autocatalytic degradation of white phosphorus with silylenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11 (26). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds
Rozhenko, A. B., Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds. MAGNETIC RESONANCE IN CHEMISTRY 47 (9). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Reversible Transformation of a Stable Monomeric Silicon(II) Compound into a Stable Disilene by Phase Transfer: Experimental and Theoretical Studies of the System {[(Me3Si)(2)N](Me5C5)Si}(n) with n=1,2
Jutzi, Peter, Reversible Transformation of a Stable Monomeric Silicon(II) Compound into a Stable Disilene by Phase Transfer: Experimental and Theoretical Studies of the System {[(Me3Si)(2)N](Me5C5)Si}(n) with n=1,2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131 (34). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical
Eisfeld, Wolfgang, Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS 131 (13). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds
Rozhenko, Alexander B., Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 184 (6). , 2009
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution
Schäfer, Christian, Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution. Photochemical & Photobiological Sciences 8 (8). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide
Francisco, Joseph S., Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide. JOURNAL OF PHYSICAL CHEMISTRY A 113 (26). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde
Hammer, Thorsten, Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS 131 (22). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate
Andersson, Stefan, Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate. Journal of Physical Chemistry A 113 (16). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
Manthe, Uwe, Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 130 (5). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations
Schnatwinkel, Björn, Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations. Tetrahedron 65 (13). , 2009
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene
Letzel, Matthias, A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene. Journal of Mass Spectrometry 43 (11). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces
Evenhuis, Christian R., Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 129 (2). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions
Stoll, Ion, A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions. Chemistry. A European Journal 14 (4). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
Excited states and photodissociation of hydroxymethyl hydroperoxide
Eisfeld, Wolfgang, Excited states and photodissociation of hydroxymethyl hydroperoxide. JOURNAL OF CHEMICAL PHYSICS 128 (17). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations
Pirozhenko, V. V., Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations. MAGNETIC RESONANCE IN CHEMISTRY 46 (9). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State
Stoll, Ion, New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State. European Journal of Organic Chemistry 2008 (31). , 2008
PUB | DOI | WoS
 

Filter und Suchbegriffe

department=17982

Suche

Publikationen filtern

Darstellung / Sortierung

Zitationsstil: default

Export / Einbettung