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401 Publikationen

2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
W. Schoeller, “Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects”, THEORETICAL CHEMISTRY ACCOUNTS, vol. 127, 2010, pp. 223-229.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
G. Schiffel and U. Manthe, “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, vol. 133, 2010, pp. 174124.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
G. Schiffel, U. Manthe, and G. Nyman, “Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 114, 2010, pp. 9617-9622.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Y.M. Pustovit, et al., “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, vol. 131, 2010, pp. 254-260.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
G. Schiffel and U. Manthe, “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, vol. 132, 2010, pp. 084103.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
A. Tarasevych, et al., “Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, vol. 2010, 2010, pp. 1552-1558.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
V.M. Timoshenko, et al., “Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates”, JOURNAL OF FLUORINE CHEMISTRY, vol. 131, 2010, pp. 172-183.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
G. Schiffel and U. Manthe, “Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3”, JOURNAL OF CHEMICAL PHYSICS, vol. 132, 2010, pp. 191101.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
W. Schoeller, “van der Waals interactions in sterically crowded disilenes”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 957, 2010, pp. 66-71.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
G. Schiffel and U. Manthe, “On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator”, CHEMICAL PHYSICS, vol. 374, 2010, pp. 118-125.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
P. Jutzi, et al., “Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5”, ORGANOMETALLICS, vol. 29, 2010, pp. 4759-4761.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
I. Stoll, et al., “Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation”, CRYSTENGCOMM, vol. 11, 2009, pp. 306-317.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
P. Jutzi, et al., “Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound”, ORGANOMETALLICS, vol. 28, 2009, pp. 1985-1987.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
P. Jutzi, et al., “[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 48, 2009, pp. 2596-2599.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
W. Schoeller, “Autocatalytic degradation of white phosphorus with silylenes”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 11, 2009, pp. 5273-5280.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
A.B. Rozhenko, et al., “Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 47, 2009, pp. 791-800.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
P. Jutzi, et al., “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, vol. 131, 2009, pp. 12137-12143.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
W. Eisfeld and J.S. Francisco, “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”, JOURNAL OF CHEMICAL PHYSICS, vol. 131, 2009, pp. 134313.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
A.B. Rozhenko and V.V. Trachevsky, “Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 184, 2009, pp. 1386-1405.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
C. Schäfer, A.B. Rozhenko, and J. Mattay, “Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution”, Photochemical & Photobiological Sciences, vol. 8, 2009, pp. 1187-1194.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
J.S. Francisco and W. Eisfeld, “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 113, 2009, pp. 7593-7600.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
T. Hammer, et al., “Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde”, JOURNAL OF CHEMICAL PHYSICS, vol. 131, 2009, pp. 224109.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
S. Andersson, et al., “Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate”, Journal of Physical Chemistry A, vol. 113, 2009, pp. 4468-4478.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
U. Manthe, “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”, Journal of Chemical Physics, vol. 130, 2009, pp. 054109.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
B. Schnatwinkel, et al., “Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations”, Tetrahedron, vol. 65, 2009, pp. 2711-2715.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
M. Letzel, et al., “A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene”, Journal of Mass Spectrometry, vol. 43, 2008, pp. 1553-1564.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
C.R. Evenhuis and U. Manthe, “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, vol. 129, 2008, pp. 024104.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
I. Stoll, et al., “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”, Chemistry. A European Journal, vol. 14, 2008, pp. 1155-1163.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
W. Eisfeld and J.S. Francisco, “Excited states and photodissociation of hydroxymethyl hydroperoxide”, JOURNAL OF CHEMICAL PHYSICS, vol. 128, 2008, pp. 174304.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
V.V. Pirozhenko, et al., “Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 46, 2008, pp. 811-817.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
I. Stoll, et al., “New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State”, European Journal of Organic Chemistry, vol. 2008, 2008, pp. 5231-5238.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
R. Brodbeck, et al., “Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution”, JOURNAL OF PHYSICAL CHEMISTRY B, vol. 112, 2008, pp. 5153-5162.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
S. Faraji, et al., “Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3”, CHEMICAL PHYSICS, vol. 347, 2008, pp. 110-119.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
I. Stoll, et al., “Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines”, Tetrahedron, vol. 64, 2008, pp. 3813-3825.
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2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648
W. Eisfeld, “PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3”, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 235, 2008, pp. 74-PHYS.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
W. Schoeller, G.D. Frey, and G. Bertrand, “Tuning the nucleophilicity in cyclopropenylidenes”, CHEMISTRY-A EUROPEAN JOURNAL, vol. 14, 2008, pp. 4711-4718.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
T. Schröder, et al., “A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits”, TETRAHEDRON LETTERS, vol. 49, 2008, pp. 5939-5942.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
U. Manthe, “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”, JOURNAL OF CHEMICAL PHYSICS, vol. 128, 2008, pp. 064108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
A. Viel, et al., “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”, Chemical Physics, vol. 347, 2008, pp. 331-339.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
U. Manthe, “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, vol. 128, 2008, pp. 164116.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
C. Evenhuis, G. Nyman, and U. Manthe, “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”, Journal of Chemical Physics, vol. 127, 2007, : 144302.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
G. Nyman, R. van Harrevelt, and U. Manthe, “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, 2007, pp. 10331-10337.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
A. Schmidt, et al., “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”, ORGANIC LETTERS, vol. 9, 2007, pp. 3515-3518.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
J. Vignolle, et al., “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, vol. 129, 2007, pp. 978-985.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
R. Rodik, et al., “Calix[4]arenequinazolinones. Synthesis and structure”, TETRAHEDRON, vol. 63, 2007, pp. 11451-11457.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
A.M. Mueller, et al., “Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 129, 2007, pp. 14240-14250.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
J. Zhou, et al., “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”, JOURNAL OF CHEMICAL PHYSICS, vol. 127, 2007, pp. 034304.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765
S. Mahapatra, W. Eisfeld, and H. Koeppel, “Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)”, CHEMICAL PHYSICS LETTERS, vol. 441, 2007, pp. 7-15.
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
F. Huarte-Larranaga and U. Manthe, “Thermal rate constants for polyatomic reactions: First principles quantum theory”, ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, vol. 221, 2007, pp. 171-213.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
R. van Harrevelt, G. Nyman, and U. Manthe, “Accurate quantum calculations of the reaction rates for H/D+CH4”, JOURNAL OF CHEMICAL PHYSICS, vol. 126, 2007, pp. 084303.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
A. Viel, M.D. Coutinho-Neto, and U. Manthe, “The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination”, JOURNAL OF CHEMICAL PHYSICS, vol. 126, 2007, pp. 024308.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
S. Neumann, et al., “Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, 2006, pp. 5613-5619.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005
W. Eisfeld, “Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, 2006, pp. 3903-3910.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
A. Teslja, et al., “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, vol. 110, 2006, pp. 7826-7834.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
A. Viel, et al., “Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation”, Journal of Chemical Physics, vol. 124, 2006, pp. 214306.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
U. Manthe, “On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion”, Chemical Physics, vol. 329, 2006, pp. 168-178.
PUB | DOI | WoS
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
A. Hellman, et al., “Predicting catalysis: Understanding ammonia synthesis from first-principles calculations”, Journal of Physical Chemistry B, vol. 110, 2006, pp. 17719-17735.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
R. van Harrevelt, et al., “The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study”, Journal of Chemical Physics, vol. 124, 2006, pp. 026102.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599506
V. Lavallo, et al., “Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory”, SCIENCE, vol. 312, 2006, pp. 722-724.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Bielefelder E-Dissertation | PUB-ID: 2302976
R. Brodbeck, Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen, Bielefeld (Germany): Bielefeld University, 2006.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598437
A. Althoff, et al., “The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry”, CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, 2006, pp. 5471-5480.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
A.B. Rozhenko, et al., “Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations”, Chemistry. A European Journal, vol. 12, 2006, pp. 8995-9000.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599117
V. Lavallo, et al., “CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 45, 2006, pp. 3488-3491.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
T. Wu, H.J. Werner, and U. Manthe, “Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction”, Journal of Chemical Physics, vol. 124, 2006, pp. 164307.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598770
D. Andrae, “Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route”, NEW JOURNAL OF CHEMISTRY, vol. 30, 2006, pp. 873-882.
PUB | DOI | WoS
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
I.M. Fesun, A.B. Rozhenko, and V.M. Timoshenko, “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, vol. 127, 2006, pp. 774-779.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012
A. Schmidt, L. Merkel, and W. Eisfeld, “Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine”, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, vol. 2005, 2005, pp. 2124-2130.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
M. Turki and W. Eisfeld, “Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3)”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 7, 2005, pp. 1700-1707.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024
W. Eisfeld, “Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 7, 2005, pp. 832-839.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211
W. Eisfeld, “Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 7, 2005, pp. 3924-3932.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
W. Eisfeld and A. Viel, “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”, JOURNAL OF CHEMICAL PHYSICS, vol. 122, 2005, pp. 204317.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
R. van Harrevelt, et al., “The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations”, Journal of Chemical Physics, vol. 122, 2005, pp. 234702.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Y. Canac, et al., “Persistent (amino)(silyl)carbenes”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 127, 2005, pp. 7312-7313.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
J. Bowman, U. Manthe, and D.H. Zhang, “Reaction dynamics in the gas phase - Preface”, CHEMICAL PHYSICS, vol. 308, 2005, pp. 199-200.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
T. Kato, et al., “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, vol. 44, 2005, pp. 5497-5500.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
F. Huarte-Larranaga and U. Manthe, “Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach”, JOURNAL OF CHEMICAL PHYSICS, vol. 123, 2005, pp. 204114.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
V. Koch and D. Andrae, “Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms”, THEORETICAL CHEMISTRY ACCOUNTS, vol. 114, 2005, pp. 380-386.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
R. van Harrevelt and U. Manthe, “Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations”, JOURNAL OF CHEMICAL PHYSICS, vol. 123, 2005, pp. 064106.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
W. Schoeller, D. Schroeder, and A.B. Rozhenko, “On the ligand properties of the P- versus the N-heterocyclic carbene for a Grubbs catalyst in olefin metathesis”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol. 690, 2005, pp. 6079-6088.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
R. van Harrevelt and U. Manthe, “Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations”, Journal of Chemical Physics, vol. 123, 2005, pp. 124706.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
D. Martin, et al., “A stable P-heterocyclic carbene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 44, 2005, pp. 1700-1703.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
A.B. Rozhenko, et al., “Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory”, Journal of Molecular Structure: THEOCHEM, vol. 732, 2005, pp. 7-20.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027
W. Eisfeld, “Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)”, JOURNAL OF CHEMICAL PHYSICS, vol. 120, 2004, pp. 6056-6063.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
S. Neumann, et al., “Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, 2004, pp. 5297-5303.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030
A. Viel and W. Eisfeld, “Effects of higher order Jahn-Teller coupling on the nuclear dynamics”, JOURNAL OF CHEMICAL PHYSICS, vol. 120, 2004, pp. 4603-4613.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
A. Viel, et al., “Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation”, JOURNAL OF CHEMICAL PHYSICS, vol. 120, 2004, pp. 11000-11010.
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2004 | Bielefelder E-Dissertation | PUB-ID: 2305962
T. Tönsing, Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels, Bielefeld (Germany): Bielefeld University, 2004.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
U. Siemeling, et al., “Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one”, ORGANOMETALLICS, vol. 23, 2004, pp. 626-628.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
T.C. Scott, et al., “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, vol. 37, 2004, pp. 4451-4469.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
P. Jutzi, et al., “The (Me5C5)Si+ cation: A stable derivative of HSi+”, SCIENCE, vol. 305, 2004, pp. 849-851.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
A.B. Rozhenko, M.I. Povolotskii, and W. Schoeller, “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, vol. 74, 2004, pp. 500-514.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
T.C. Scott, et al., “Exchange energy for two-active-electron diatomic systems within the surface integral method”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, vol. 15, 2004, pp. 101-128.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
M. Letzel, et al., “Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 126, 2004, pp. 9669-9674.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
D. Scheschkewitz, et al., “alpha-bond stretching: A static approach for dynamic process”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 43, 2004, pp. 585-587.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
W. Schoeller, “Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.”, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 227, 2004, : 021-COMP.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
A. Dumitrescu, et al., “Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group”, INORGANIC CHEMISTRY, vol. 43, 2004, pp. 6546-6548.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
A. Rodriguez, et al., “Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 43, 2004, pp. 4876-4880.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
T. Wu, H.J. Werner, and U. Manthe, “First-principles theory for the H+CH4 -> H2+CH3 reaction”, Science, vol. 306, 2004, pp. 2227-2229.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
M.D. Coutinho-Neto, A. Viel, and U. Manthe, “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”, Journal of Chemical Physics, vol. 121, 2004, pp. 9207-9210.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
W. Schoeller and D. Eisner, “The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study”, INORGANIC CHEMISTRY, vol. 43, 2004, pp. 2585-2589.
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