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403 Publikationen

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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
PUB | DOI | WoS
 
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: 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
PUB | DOI | WoS
 
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: 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
PUB | PDF
 
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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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
PUB | DOI | WoS | PubMed | Europe PMC
 
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
PUB | PDF
 
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
PUB | DOI | WoS
 

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