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404 Publikationen

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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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: 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: 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: 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
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution
Brodbeck, Ralf, Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution. JOURNAL OF PHYSICAL CHEMISTRY B 112 (16). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3
Faraji, Shirin, Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3. CHEMICAL PHYSICS 347 (1-3). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines
Stoll, Ion, Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines. Tetrahedron 64 (17). , 2008
PUB | DOI | WoS
 
2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648
PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3
Eisfeld, Wolfgang, PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3. 235 (). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Tuning the nucleophilicity in cyclopropenylidenes
Schoeller, Wolfgang, Tuning the nucleophilicity in cyclopropenylidenes. CHEMISTRY-A EUROPEAN JOURNAL 14 (15). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits
Schröder, Tobias, A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits. TETRAHEDRON LETTERS 49 (41). , 2008
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations
Manthe, Uwe, The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS 128 (6). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates
Viel, Alexandra, Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics 347 (1-3). , 2008
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
Manthe, Uwe, A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 128 (16). , 2008
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators
Evenhuis, Chris, Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics 127 (14). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3
Nyman, Gunnar, Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A 111 (41). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole
Schmidt, Andreas, Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole. ORGANIC LETTERS 9 (18). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
Transient palladadiphosphanylcarbenes: Singlet carbenes with an "inverse" electronic configuration (p(pi)(2) instead of sigma(2)) and unusual transannular metal-carbene interactions (pi(C -> Pd) donation and sigma(Pd -> C) back-donation)
Vignolle, Joan, Transient palladadiphosphanylcarbenes: Singlet carbenes with an "inverse" electronic configuration (p(pi)(2) instead of sigma(2)) and unusual transannular metal-carbene interactions (pi(C -> Pd) donation and sigma(Pd -> C) back-donation). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (4). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
Calix[4]arenequinazolinones. Synthesis and structure
Rodik, R., Calix[4]arenequinazolinones. Synthesis and structure. TETRAHEDRON 63 (46). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures
Mueller, Astrid M., Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (46). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical
Zhou, Jia, Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS 127 (3). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Thermal rate constants for polyatomic reactions: First principles quantum theory
Huarte-Larranaga, Fermin, Thermal rate constants for polyatomic reactions: First principles quantum theory. ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221 (2). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765
Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)
Mahapatra, Susanta, Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS 441 (1-3). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
Accurate quantum calculations of the reaction rates for H/D+CH4
van Harrevelt , Rob, Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS 126 (8). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination
Viel, Alexandra, The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS 126 (2). , 2007
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2006 | Bielefelder E-Dissertation | PUB-ID: 2302976 OA
Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen
Brodbeck, Ralf, Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen. (). Bielefeld (Germany), 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model
Neumann, S, Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model. JOURNAL OF PHYSICAL CHEMISTRY A 110 (17). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005
Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)
Eisfeld, Wolfgang, Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH). JOURNAL OF PHYSICAL CHEMISTRY A 110 (11). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) <- B-2(2) assignment
Teslja, A, Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) &lt;- B-2(2) assignment. JOURNAL OF PHYSICAL CHEMISTRY A 110 (25). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation
Viel, Alexandra, Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics 124 (21). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion
Manthe, Uwe, On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics 329 (1-3). , 2006
PUB | DOI | WoS
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations
Hellman, A., Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B 110 (36). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study
van Harrevelt, R., The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study. Journal of Chemical Physics 124 (2). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599506
Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory
Lavallo, V, Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory. SCIENCE 312 (5774). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598437
The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry
Althoff, Alexander, The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry. CHEMISTRY-A EUROPEAN JOURNAL 12 (21). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations
Rozhenko, Alexander B., Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations. Chemistry. A European Journal 12 (35). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599117
CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap
Lavallo, Vincent, CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 (21). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction
Wu, T., Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics 124 (16). , 2006
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598770
Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route
Andrae, Dirk, Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route. NEW JOURNAL OF CHEMISTRY 30 (6). , 2006
PUB | DOI | WoS
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
Reduction of 4-fluoro-5-(1,1,2,2-tetrafluoroethyl)-3H-1,2-dithiole-3-thione with sodium sulfide: Synthesis of fluoro-containing sulfur-rich heterocycles
Fesun, Igor M., Reduction of 4-fluoro-5-(1,1,2,2-tetrafluoroethyl)-3H-1,2-dithiole-3-thione with sodium sulfide: Synthesis of fluoro-containing sulfur-rich heterocycles. JOURNAL OF FLUORINE CHEMISTRY 127 (6). , 2006
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012
Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine
Schmidt, A, Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2005 (10). , 2005
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3)
Turki, M, Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3). PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (8). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024
Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)
Eisfeld, Wolfgang, Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-). PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (5). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211
Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals
Eisfeld, Wolfgang, Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (23). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
Higher order (A+E)circle times e pseudo-Jahn-Teller coupling
Eisfeld, Wolfgang, Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS 122 (20). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations
van Harrevelt, R., The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics 122 (23). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Persistent (amino)(silyl)carbenes
Canac, Y, Persistent (amino)(silyl)carbenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127 (20). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Reaction dynamics in the gas phase - Preface
Bowman, J, Reaction dynamics in the gas phase - Preface. CHEMICAL PHYSICS 308 (3). , 2005
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
Huarte-Larranaga, F, Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS 123 (20). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
Dimerization of a cyclo-1 sigma(4),3 sigma(2) 4 sigma(2)- triphosphapentadienyl radical: Evidence for phosphorus-phosphorus odd-electron bonds
Kato, T, Dimerization of a cyclo-1 sigma(4),3 sigma(2) 4 sigma(2)- triphosphapentadienyl radical: Evidence for phosphorus-phosphorus odd-electron bonds. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44 (34). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms
Koch, V, Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms. THEORETICAL CHEMISTRY ACCOUNTS 114 (4-5). , 2005
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations
van Harrevelt, R., Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS 123 (6). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
On the ligand properties of the P- versus the N-heterocyclic carbene for a Grubbs catalyst in olefin metathesis
Schoeller, Wolfgang, On the ligand properties of the P- versus the N-heterocyclic carbene for a Grubbs catalyst in olefin metathesis. JOURNAL OF ORGANOMETALLIC CHEMISTRY 690 (24-25). , 2005
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations
van Harrevelt, R., Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations. Journal of Chemical Physics 123 (12). , 2005
PUB | DOI | WoS | PubMed | Europe PMC
 
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 | Bielefelder E-Dissertation | PUB-ID: 2305962 OA
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
PUB | PDF
 
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
PUB | DOI | WoS | PubMed | Europe PMC
 
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
PUB | DOI | WoS | PubMed | Europe PMC
 

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