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400 Publikationen

2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann T, Eisfeld W, Manthe U (2013)
Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment.
The Journal of Chemical Physics 139(1): 014309.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink N, Ndome H, Eisfeld W (2013)
Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation.
The Journal Of Physical Chemistry A 117(32): 7408-7420.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann T, Manthe U (2012)
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine.
The Journal Of Chemical Physics 137(22): 22A509.
PUB | DOI | WoS | PubMed | Europe PMC
 
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
 
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
 
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): 044306.
PUB | DOI | WoS | PubMed | Europe PMC
 
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
 
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): 064101.
PUB | DOI | WoS | PubMed | Europe PMC
 
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
 
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
 
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
 
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
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Manthe U (2011)
Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept.
Molecular Physics 109(11): 1415-1426.
PUB | DOI | WoS
 
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): 054303.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Turcheniuk KV, Rozhenko AB, Shevchenko IV (2011)
Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane.
European Journal of Inorganic Chemistry 2011(11): 1762-1767.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch V, Andrae D (2011)
Static Electric Dipole Polarizabilities for Isoelectronic Sequences.
International Journal of Quantum Chemistry 111(4): 891-903.
PUB | DOI | WoS
 
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
 
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
 
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
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Schoeller W (2010)
Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects.
THEORETICAL CHEMISTRY ACCOUNTS 127(3): 223-229.
PUB | DOI | WoS
 
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
 
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
 
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
 
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): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Tarasevych A, Shevchenko I, Rozhenko AB, Roeschenthaler G-V (2010)
Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2010(10): 1552-1558.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Timoshenko VM, Siry SA, Rozhenko AB, Shermolovich YG (2010)
Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates.
JOURNAL OF FLUORINE CHEMISTRY 131(2): 172-183.
PUB | DOI | WoS
 
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
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
Schoeller W (2010)
van der Waals interactions in sterically crowded disilenes.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 957(1-3): 66-71.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
Schiffel G, Manthe U (2010)
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): 118-125.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Jutzi P, Leszczynska K, Mix A, Neumann B, Rummel B, Schoeller W, Stammler H-G (2010)
Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5.
ORGANOMETALLICS 29(21): 4759-4761.
PUB | DOI | WoS
 
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
 
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
 
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
 
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
 
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
 
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
 
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
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Rozhenko AB, Trachevsky VV (2009)
Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 184(6): 1386-1405.
PUB | DOI | WoS
 
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
 
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
 
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
 
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
 
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
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
Schnatwinkel B, Rekharsky MV, Brodbeck R, Borovkov VV, Inoue Y, Mattay J (2009)
Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations.
Tetrahedron 65(13): 2711-2715.
PUB | DOI | WoS
 
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
 
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): 024104.
PUB | DOI | WoS | PubMed | Europe PMC
 
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
 
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
 
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
 
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
 

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