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407 Publikationen
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka R, Palma J, Manthe U (2012)
Vibrational Dynamics of the CH4 center dot F(-)Complex.
The Journal Of Physical Chemistry A 116(46): 11249-11259.
PUB | DOI | WoS | PubMed | Europe PMC
Vibrational Dynamics of the CH4 center dot F(-)Complex.
The Journal Of Physical Chemistry A 116(46): 11249-11259.
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch R, Manthe U (2012)
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): 244106.
PUB | DOI | WoS | PubMed | Europe PMC
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): 244106.
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma J, Manthe U (2012)
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-.
The Journal of Chemical Physics 137(4): 44306.
PUB | DOI | WoS | PubMed | Europe PMC
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-.
The Journal of Chemical Physics 137(4): 44306.
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann T, Manthe U (2012)
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy.
The Journal of Chemical Physics 136(20): 204116.
PUB | DOI | WoS | PubMed | Europe PMC
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy.
The Journal of Chemical Physics 136(20): 204116.
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome H, Eisfeld W (2012)
Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation.
The Journal of Chemical Physics 137(6): 64101.
PUB | DOI | WoS | PubMed | Europe PMC
Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation.
The Journal of Chemical Physics 137(6): 64101.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer T, Manthe U (2011)
Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations.
The Journal of Chemical Physics 134(22): 224305.
PUB | DOI | WoS | PubMed | Europe PMC
Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations.
The Journal of Chemical Physics 134(22): 224305.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Evenhuis CR, Manthe U (2011)
Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study.
The Journal of Physical Chemistry A 115(23): 5992-6001.
PUB | DOI | WoS | PubMed | Europe PMC
Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study.
The Journal of Physical Chemistry A 115(23): 5992-6001.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Marchenko A, Koidan H, Hurieva A, Merkulov A, Pinchuk A, Yurchenko A, Rozhenko AB, Jones PG, Thoennessen H, Kostyuk A (2011)
Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes.
Tetrahedron 67(40): 7748-7758.
PUB | DOI | WoS
Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes.
Tetrahedron 67(40): 7748-7758.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Bringmann S, Brodbeck R, Hartmann R, Schäfer C, Mattay J (2011)
Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features.
Organic & Biomolecular Chemistry 9(21): 7491-7499.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features.
Organic & Biomolecular Chemistry 9(21): 7491-7499.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Eisfeld W (2011)
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): 54303.
PUB | DOI | WoS | PubMed | Europe PMC
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): 54303.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Michelswirth M, Räkers M, Schnatwinkel B, Brodbeck R, Mattay J, Neumann M, Heinzmann U (2011)
Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation.
Chem. Phys. Chem. 12(4): 785-789.
PUB | DOI | WoS | PubMed | Europe PMC
Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation.
Chem. Phys. Chem. 12(4): 785-789.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller W (2011)
Computational Insight into the Rh-Mediated Activation of White Phosphorus.
Inorganic Chemistry 50(1): 22-29.
PUB | DOI | WoS | PubMed | Europe PMC
Computational Insight into the Rh-Mediated Activation of White Phosphorus.
Inorganic Chemistry 50(1): 22-29.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Schoeller W (2011)
Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid.
Inorganic Chemistry 50(6): 2629-2633.
PUB | DOI | WoS | PubMed | Europe PMC
Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid.
Inorganic Chemistry 50(6): 2629-2633.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
Schiffel G, Manthe U (2010)
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): 174124.
PUB | DOI | WoS | PubMed | Europe PMC
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): 174124.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Schiffel G, Manthe U, Nyman G (2010)
Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface.
JOURNAL OF PHYSICAL CHEMISTRY A 114(36): 9617-9622.
PUB | DOI | WoS | PubMed | Europe PMC
Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface.
JOURNAL OF PHYSICAL CHEMISTRY A 114(36): 9617-9622.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Pustovit YM, Alekseenko AN, Volkov ND, Fedorchuk MY, Rozhenko AB (2010)
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): 254-260.
PUB | DOI | WoS
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): 254-260.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
Schiffel G, Manthe U (2010)
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): 84103.
PUB | DOI | WoS | PubMed | Europe PMC
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): 84103.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Schiffel G, Manthe U (2010)
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): 191101.
PUB | DOI | WoS | PubMed | Europe PMC
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): 191101.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
Stoll I, Brodbeck R, Neumann B, Stammler H-G, Mattay J (2009)
Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation.
CRYSTENGCOMM 11(2): 306-317.
PUB | DOI | WoS
Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation.
CRYSTENGCOMM 11(2): 306-317.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
Jutzi P, Leszczynska K, Mix A, Neumann B, Schoeller W, Stammler H-G (2009)
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): 1985-1987.
PUB | DOI | WoS
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): 1985-1987.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
Jutzi P, Leszczynska K, Neumann B, Schoeller W, Stammler H-G (2009)
[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48(14): 2596-2599.
PUB | DOI | WoS | PubMed | Europe PMC
[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48(14): 2596-2599.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Schoeller W (2009)
Autocatalytic degradation of white phosphorus with silylenes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11(26): 5273-5280.
PUB | DOI | WoS | PubMed | Europe PMC
Autocatalytic degradation of white phosphorus with silylenes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11(26): 5273-5280.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Rozhenko AB, Schoeller W, Kozel VN, Pashinnik VE, Shermolovich YG (2009)
Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds.
MAGNETIC RESONANCE IN CHEMISTRY 47(9): 791-800.
PUB | DOI | WoS | PubMed | Europe PMC
Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds.
MAGNETIC RESONANCE IN CHEMISTRY 47(9): 791-800.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Jutzi P, Mix A, Neumann B, Rummel B, Schoeller W, Stammler H-G, Rozhenko AB (2009)
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): 12137-12143.
PUB | DOI | WoS | PubMed | Europe PMC
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): 12137-12143.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Eisfeld W, Francisco JS (2009)
Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical.
JOURNAL OF CHEMICAL PHYSICS 131(13): 134313.
PUB | DOI | WoS | PubMed | Europe PMC
Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical.
JOURNAL OF CHEMICAL PHYSICS 131(13): 134313.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Schäfer C, Rozhenko AB, Mattay J (2009)
Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution.
Photochemical & Photobiological Sciences 8(8): 1187-1194.
PUB | DOI | WoS | PubMed | Europe PMC
Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution.
Photochemical & Photobiological Sciences 8(8): 1187-1194.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Francisco JS, Eisfeld W (2009)
Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide.
JOURNAL OF PHYSICAL CHEMISTRY A 113(26): 7593-7600.
PUB | DOI | WoS | PubMed | Europe PMC
Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide.
JOURNAL OF PHYSICAL CHEMISTRY A 113(26): 7593-7600.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Hammer T, Coutinho-Neto MD, Viel A, Manthe U (2009)
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.
JOURNAL OF CHEMICAL PHYSICS 131(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.
JOURNAL OF CHEMICAL PHYSICS 131(22): 224109.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Andersson S, Nyman G, Arnaldsson A, Manthe U, Jonsson H (2009)
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate.
Journal of Physical Chemistry A 113(16): 4468-4478.
PUB | DOI | WoS | PubMed | Europe PMC
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate.
Journal of Physical Chemistry A 113(16): 4468-4478.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
Manthe U (2009)
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
Journal of Chemical Physics 130(5): 054109.
PUB | DOI | WoS | PubMed | Europe PMC
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
Journal of Chemical Physics 130(5): 054109.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
Letzel M, Schäfer C, Novara FR, Speranza M, Rozhenko AB, Schoeller W, Mattay J (2008)
A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene.
Journal of Mass Spectrometry 43(11): 1553-1564.
PUB | DOI | WoS | PubMed | Europe PMC
A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene.
Journal of Mass Spectrometry 43(11): 1553-1564.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Evenhuis CR, Manthe U (2008)
Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces.
JOURNAL OF CHEMICAL PHYSICS 129(2): 24104.
PUB | DOI | WoS | PubMed | Europe PMC
Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces.
JOURNAL OF CHEMICAL PHYSICS 129(2): 24104.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
Stoll I, Eberhard J, Brodbeck R, Eisfeld W, Mattay J (2008)
A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions.
Chemistry. A European Journal 14(4): 1155-1163.
PUB | DOI | WoS | PubMed | Europe PMC
A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions.
Chemistry. A European Journal 14(4): 1155-1163.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Pirozhenko VV, Rozhenko AB, Avdeenko AP, Konovalova SA, Santalova AA (2008)
Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations.
MAGNETIC RESONANCE IN CHEMISTRY 46(9): 811-817.
PUB | DOI | WoS | PubMed | Europe PMC
Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations.
MAGNETIC RESONANCE IN CHEMISTRY 46(9): 811-817.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
Eisfeld W, Francisco JS (2008)
Excited states and photodissociation of hydroxymethyl hydroperoxide.
JOURNAL OF CHEMICAL PHYSICS 128(17): 174304.
PUB | DOI | WoS | PubMed | Europe PMC
Excited states and photodissociation of hydroxymethyl hydroperoxide.
JOURNAL OF CHEMICAL PHYSICS 128(17): 174304.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
Stoll I, Brodbeck R, Wiegmann S, Eberhard J, Kerruth S, Neumann B, Stammler H-G, Mattay J (2008)
New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State.
European Journal of Organic Chemistry 2008(31): 5231-5238.
PUB | DOI | WoS
New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State.
European Journal of Organic Chemistry 2008(31): 5231-5238.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
Brodbeck R, Tönsing T, Andrae D, Volkmer D (2008)
Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution.
JOURNAL OF PHYSICAL CHEMISTRY B 112(16): 5153-5162.
PUB | DOI | WoS | PubMed | Europe PMC
Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution.
JOURNAL OF PHYSICAL CHEMISTRY B 112(16): 5153-5162.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Stoll I, Mix A, Rozhenko AB, Neumann B, Stammler H-G, Mattay J (2008)
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): 3813-3825.
PUB | DOI | WoS
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): 3813-3825.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Schoeller W, Frey GD, Bertrand G (2008)
Tuning the nucleophilicity in cyclopropenylidenes.
CHEMISTRY-A EUROPEAN JOURNAL 14(15): 4711-4718.
PUB | DOI | WoS | PubMed | Europe PMC
Tuning the nucleophilicity in cyclopropenylidenes.
CHEMISTRY-A EUROPEAN JOURNAL 14(15): 4711-4718.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
Manthe U (2008)
The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations.
JOURNAL OF CHEMICAL PHYSICS 128(6): 64108.
PUB | DOI | WoS | PubMed | Europe PMC
The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations.
JOURNAL OF CHEMICAL PHYSICS 128(6): 64108.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
Manthe U (2008)
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
JOURNAL OF CHEMICAL PHYSICS 128(16): 164116.
PUB | DOI | WoS | PubMed | Europe PMC
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
JOURNAL OF CHEMICAL PHYSICS 128(16): 164116.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Evenhuis C, Nyman G, Manthe U (2007)
Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators.
Journal of Chemical Physics 127(14): 144302.
PUB | DOI | WoS | PubMed | Europe PMC
Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators.
Journal of Chemical Physics 127(14): 144302.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Nyman G, van Harrevelt R, Manthe U (2007)
Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3.
JOURNAL OF PHYSICAL CHEMISTRY A 111(41): 10331-10337.
PUB | DOI | WoS | PubMed | Europe PMC
Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3.
JOURNAL OF PHYSICAL CHEMISTRY A 111(41): 10331-10337.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
Schmidt A, Habeck T, Snovydovych B, Eisfeld W (2007)
Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole.
ORGANIC LETTERS 9(18): 3515-3518.
PUB | DOI | WoS | PubMed | Europe PMC
Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole.
ORGANIC LETTERS 9(18): 3515-3518.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Mueller AM, Avlasevich YS, Schoeller W, Muellen K, Bardeen CJ (2007)
Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129(46): 14240-14250.
PUB | DOI | WoS | PubMed | Europe PMC
Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129(46): 14240-14250.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
Vignolle J, Gornitzka H, Maron L, Schoeller W, Bourissou D, Bertrand G (2007)
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): 978-985.
PUB | DOI | WoS | PubMed | Europe PMC
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): 978-985.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
Zhou J, Garand E, Eisfeld W, Neumark DM (2007)
Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical.
JOURNAL OF CHEMICAL PHYSICS 127(3): 034304.
PUB | DOI | WoS | PubMed | Europe PMC
Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical.
JOURNAL OF CHEMICAL PHYSICS 127(3): 034304.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Huarte-Larranaga F, Manthe U (2007)
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): 171-213.
PUB | DOI | WoS
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): 171-213.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
van Harrevelt R, Nyman G, Manthe U (2007)
Accurate quantum calculations of the reaction rates for H/D+CH4.
JOURNAL OF CHEMICAL PHYSICS 126(8): 84303.
PUB | DOI | WoS | PubMed | Europe PMC
Accurate quantum calculations of the reaction rates for H/D+CH4.
JOURNAL OF CHEMICAL PHYSICS 126(8): 84303.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
Viel A, Coutinho-Neto MD, Manthe U (2007)
The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination.
JOURNAL OF CHEMICAL PHYSICS 126(2): 24308.
PUB | DOI | WoS | PubMed | Europe PMC
The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination.
JOURNAL OF CHEMICAL PHYSICS 126(2): 24308.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
Neumann S, Eisfeld W, Sobolewski AL, Domcke W (2006)
Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model.
JOURNAL OF PHYSICAL CHEMISTRY A 110(17): 5613-5619.
PUB | DOI | WoS | PubMed | Europe PMC
Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model.
JOURNAL OF PHYSICAL CHEMISTRY A 110(17): 5613-5619.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005
Eisfeld W (2006)
Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH).
JOURNAL OF PHYSICAL CHEMISTRY A 110(11): 3903-3910.
PUB | DOI | WoS | PubMed | Europe PMC
Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH).
JOURNAL OF PHYSICAL CHEMISTRY A 110(11): 3903-3910.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
Teslja A, Dagdigian PJ, Banck M, Eisfeld W (2006)
Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) <- B-2(2) assignment.
JOURNAL OF PHYSICAL CHEMISTRY A 110(25): 7826-7834.
PUB | DOI | WoS | PubMed | Europe PMC
Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) <- B-2(2) assignment.
JOURNAL OF PHYSICAL CHEMISTRY A 110(25): 7826-7834.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)
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): 214306.
PUB | DOI | WoS | PubMed | Europe PMC
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): 214306.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Norskov JK, Olsen RA, Rossmeisl J, Skulason E, Tautermann CS, Varandas AJC, Vincent JK (2006)
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations.
Journal of Physical Chemistry B 110(36): 17719-17735.
PUB | DOI | WoS | PubMed | Europe PMC
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations.
Journal of Physical Chemistry B 110(36): 17719-17735.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
van Harrevelt R, Honkala K, Norskov JK, Manthe U (2006)
The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study.
Journal of Chemical Physics 124(2): 026102: 026102.
PUB | DOI | WoS | PubMed | Europe PMC
The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study.
Journal of Chemical Physics 124(2): 026102: 026102.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599506
Lavallo V, Canac Y, Donnadieu B, Schoeller W, Bertrand G (2006)
Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory.
SCIENCE 312(5774): 722-724.
PUB | DOI | WoS | PubMed | Europe PMC
Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory.
SCIENCE 312(5774): 722-724.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598437
Althoff A, Eisner D, Jutzi P, Lenze N, Neumann B, Schoeller W, Stammler H-G (2006)
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): 5471-5480.
PUB | DOI | WoS | PubMed | Europe PMC
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): 5471-5480.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
Rozhenko AB, Schoeller W, Letzel M, Decker B, Agena C, Mattay J (2006)
Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations.
Chemistry. A European Journal 12(35): 8995-9000.
PUB | DOI | WoS | PubMed | Europe PMC
Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations.
Chemistry. A European Journal 12(35): 8995-9000.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599117
Lavallo V, Canac Y, Donnadieu B, Schoeller W, Bertrand G (2006)
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): 3488-3491.
PUB | DOI | WoS | PubMed | Europe PMC
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): 3488-3491.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
Wu T, Werner HJ, Manthe U (2006)
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction.
Journal of Chemical Physics 124(16): 164307.
PUB | DOI | WoS | PubMed | Europe PMC
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction.
Journal of Chemical Physics 124(16): 164307.
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
Fesun IM, Rozhenko AB, Timoshenko VM (2006)
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): 774-779.
PUB | DOI | WoS
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): 774-779.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012
Schmidt A, Merkel L, Eisfeld W (2005)
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): 2124-2130.
PUB | DOI | WoS
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): 2124-2130.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
Turki M, Eisfeld W (2005)
Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(8): 1700-1707.
PUB | DOI | WoS | PubMed | Europe PMC
Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(8): 1700-1707.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024
Eisfeld W (2005)
Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(5): 832-839.
PUB | DOI | WoS | PubMed | Europe PMC
Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(5): 832-839.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211
Eisfeld W (2005)
Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(23): 3924-3932.
PUB | DOI | WoS | PubMed | Europe PMC
Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(23): 3924-3932.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
Eisfeld W, Viel A (2005)
Higher order (A+E)circle times e pseudo-Jahn-Teller coupling.
JOURNAL OF CHEMICAL PHYSICS 122(20): 204317.
PUB | DOI | WoS | PubMed | Europe PMC
Higher order (A+E)circle times e pseudo-Jahn-Teller coupling.
JOURNAL OF CHEMICAL PHYSICS 122(20): 204317.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
van Harrevelt R, Honkala K, Norskov JK, Manthe U (2005)
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations.
Journal of Chemical Physics 122(23): 234702.
PUB | DOI | WoS | PubMed | Europe PMC
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations.
Journal of Chemical Physics 122(23): 234702.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Canac Y, Conejero S, Donnadieu B, Schoeller W, Bertrand G (2005)
Persistent (amino)(silyl)carbenes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127(20): 7312-7313.
PUB | DOI | WoS | PubMed | Europe PMC
Persistent (amino)(silyl)carbenes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127(20): 7312-7313.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Huarte-Larranaga F, Manthe U (2005)
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach.
JOURNAL OF CHEMICAL PHYSICS 123(20): 204114.
PUB | DOI | WoS | PubMed | Europe PMC
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach.
JOURNAL OF CHEMICAL PHYSICS 123(20): 204114.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
Kato T, Gornitzka H, Schoeller W, Baceiredo A, Bertrand G (2005)
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): 5497-5500.
PUB | DOI | WoS | PubMed | Europe PMC
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): 5497-5500.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
van Harrevelt R, Manthe U (2005)
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.
JOURNAL OF CHEMICAL PHYSICS 123(6): 64106.
PUB | DOI | WoS | PubMed | Europe PMC
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.
JOURNAL OF CHEMICAL PHYSICS 123(6): 64106.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
van Harrevelt R, Manthe U (2005)
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations.
Journal of Chemical Physics 123(12): 124706.
PUB | DOI | WoS | PubMed | Europe PMC
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations.
Journal of Chemical Physics 123(12): 124706.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
Martin D, Baceiredo A, Gornitzka H, Schoeller W, Bertrand G (2005)
A stable P-heterocyclic carbene.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44(11): 1700-1703.
PUB | DOI | WoS | PubMed | Europe PMC
A stable P-heterocyclic carbene.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44(11): 1700-1703.
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
Rozhenko AB, Schoeller W, Letzel M, Decker B, Agena C, Mattay J (2005)
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): 7-20.
PUB | DOI | WoS
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): 7-20.
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027
Eisfeld W (2004)
Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN).
JOURNAL OF CHEMICAL PHYSICS 120(13): 6056-6063.
PUB | DOI | WoS | PubMed | Europe PMC
Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN).
JOURNAL OF CHEMICAL PHYSICS 120(13): 6056-6063.
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