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400 Publikationen

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: 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: 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: 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
 
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
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
Faraji S, Koeppel H, Eisfeld W, Mahapatra S (2008)
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): 110-119.
PUB | DOI | WoS
 
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
 
2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648
Eisfeld W (2008)
PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235: 74-PHYS.
PUB | WoS
 
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
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
Schröder T, Brodbeck R, Letzel M, Mix A, Schnatwinkel B, Tonigold M, Volkmer D, Mattay J (2008)
A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits.
TETRAHEDRON LETTERS 49(41): 5939-5942.
PUB | DOI | WoS
 
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): 064108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Viel A, Eisfeld W, Evenhuis CR, Manthe U (2008)
Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates.
Chemical Physics 347(1-3): 331-339.
PUB | DOI | WoS
 
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
 
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
 
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
 
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
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
Rodik R, Rozhenko AB, Boyko V, Pirozhenko VV, Danylyuk O, Suwinska K, Lipkowski J, Kalchenko V (2007)
Calix[4]arenequinazolinones. Synthesis and structure.
TETRAHEDRON 63(46): 11451-11457.
PUB | DOI | WoS
 
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
 
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
 
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
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765
Mahapatra S, Eisfeld W, Koeppel H (2007)
Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-).
CHEMICAL PHYSICS LETTERS 441(1-3): 7-15.
PUB | DOI | WoS
 
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
 
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): 084303.
PUB | DOI | WoS | PubMed | Europe PMC
 
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): 024308.
PUB | DOI | WoS | PubMed | Europe PMC
 
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
 
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
 
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
 
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
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
Manthe U (2006)
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion.
Chemical Physics 329(1-3): 168-178.
PUB | DOI | WoS
 
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
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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
 
2006 | Bielefelder E-Dissertation | PUB-ID: 2302976
Brodbeck R (2006)
Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
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
 
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
 
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
 
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
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598770
Andrae D (2006)
Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route.
NEW JOURNAL OF CHEMISTRY 30(6): 873-882.
PUB | DOI | WoS
 
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
 
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
 
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
 
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
 
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
 
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
 
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
 
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
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Bowman J, Manthe U, Zhang DH (2005)
Reaction dynamics in the gas phase - Preface.
CHEMICAL PHYSICS 308(3): 199-200.
PUB | DOI | WoS
 
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
 
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
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
Koch V, Andrae D (2005)
Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms.
THEORETICAL CHEMISTRY ACCOUNTS 114(4-5): 380-386.
PUB | DOI | WoS
 
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): 064106.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
Schoeller W, Schroeder D, Rozhenko AB (2005)
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): 6079-6088.
PUB | DOI | WoS
 
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
 
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
 
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
 
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
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
Neumann S, Eisfeld W, Sobolewski A, Domcke W (2004)
Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(23): 5297-5303.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030
Viel A, Eisfeld W (2004)
Effects of higher order Jahn-Teller coupling on the nuclear dynamics.
JOURNAL OF CHEMICAL PHYSICS 120(10): 4603-4613.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Viel A, Krawczyk RP, Manthe U, Domcke W (2004)
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): 11000-11010.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Bielefelder E-Dissertation | PUB-ID: 2305962
Tönsing T (2004)
Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
Siemeling U, Scheppelmann I, Neumann B, Stammler H-G, Schoeller W (2004)
Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one.
ORGANOMETALLICS 23(4): 626-628.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Scott TC, Aubert-Frecon M, Hadinger G, Andrae D, Grotendorst J, Morgan JD (2004)
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): 4451-4469.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi P, Mix A, Rummel B, Schoeller W, Neumann B, Stammler H-G (2004)
The (Me5C5)Si+ cation: A stable derivative of HSi+.
SCIENCE 305(5685): 849-851.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko AB, Povolotskii MI, Schoeller W (2004)
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): 500-514.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott TC, Aubert-Frecon M, Andrae D, Grotendorst J, Morgan JD, Glasser ML (2004)
Exchange energy for two-active-electron diatomic systems within the surface integral method.
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15(2): 101-128.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel M, Decker B, Rozhenko AB, Schoeller W, Mattay J (2004)
Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(31): 9669-9674.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz D, Amii H, Gornitzka H, Schoeller W, Bourissou D, Bertrand G (2004)
alpha-bond stretching: A static approach for dynamic process.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43(5): 585-587.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Schoeller W (2004)
Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 227: 021-COMP.
PUB | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu A, Rudzevich VL, Romanenko VD, Mari A, Schoeller W, Bourissou D, Bertrand G (2004)
Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group.
INORGANIC CHEMISTRY 43(21): 6546-6548.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez A, Tham FS, Schoeller W, Bertrand G (2004)
Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid).
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43(37): 4876-4880.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu T, Werner HJ, Manthe U (2004)
First-principles theory for the H+CH4 -> H2+CH3 reaction.
Science 306(5705): 2227-2229.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto MD, Viel A, Manthe U (2004)
The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations.
Journal of Chemical Physics 121(19): 9207-9210.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
Schoeller W, Eisner D (2004)
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): 2585-2589.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo V, Mafhouz J, Canac Y, Donnadieu B, Schoeller W, Bertrand G (2004)
Synthesis, reactivity, and ligand properties of a stable alkyl carbene.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(28): 8670-8671.
PUB | DOI | WoS | PubMed | Europe PMC
 

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