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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. AIP Publishing. doi:10.1063/1.3489409.
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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. American Chemical Society (ACS). doi:10.1021/jp911880u.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Pustovit, Y.M., Alekseenko, A.N., Volkov, N.D., Fedorchuk, M.Y. & Rozhenko, A.B. (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. Elsevier BV. doi:10.1016/j.jfluchem.2009.11.001.
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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. AIP Publishing. doi:10.1063/1.3304920.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Tarasevych, A., Shevchenko, I., Rozhenko, A.B. & Roeschenthaler, G.-V. (2010). Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2010(10), 1552-1558. Wiley-Blackwell. doi:10.1002/ejic.200901033.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Timoshenko, V.M., Siry, S.A., Rozhenko, A.B. & Shermolovich, Y.G. (2010). Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates. JOURNAL OF FLUORINE CHEMISTRY, 131(2), 172-183. Elsevier BV. doi:10.1016/j.jfluchem.2009.11.011.
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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. AIP Publishing. doi:10.1063/1.3428622.
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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. Elsevier BV. doi:10.1016/j.theochem.2010.07.006.
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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. Elsevier BV. doi:10.1016/j.chemphys.2010.07.006.
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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. American Chemical Society (ACS). doi:10.1021/om100366f.
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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. Royal Society of Chemistry (RSC). doi:10.1039/b811297e.
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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. American Chemical Society (ACS). doi:10.1021/om9001457.
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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. Wiley-Blackwell. doi:10.1002/anie.200805749.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Schoeller, W. (2009). Autocatalytic degradation of white phosphorus with silylenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(26), 5273-5280. Royal Society of Chemistry (RSC). doi:10.1039/b818396a.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Rozhenko, A.B., Schoeller, W., Kozel, V.N., Pashinnik, V.E. & Shermolovich, Y.G. (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. Wiley-Blackwell. doi:10.1002/mrc.2466.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Jutzi, P., Mix, A., Neumann, B., Rummel, B., Schoeller, W., Stammler, H.-G. & Rozhenko, A.B. (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. American Chemical Society (ACS). doi:10.1021/ja902153u.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Eisfeld, W. & Francisco, J.S. (2009). Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS, 131(13), 134313. AIP Publishing. doi:10.1063/1.3231145.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Rozhenko, A.B. & Trachevsky, V.V. (2009). Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 184(6), 1386-1405. Informa UK Limited. doi:10.1080/10426500902947492.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Schäfer, C., Rozhenko, A.B. & Mattay, J. (2009). Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution. Photochemical & Photobiological Sciences, 8(8), 1187-1194. Royal Society of Chemistry (RSC). doi:10.1039/b816004j.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Francisco, J.S. & Eisfeld, W. (2009). Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide. JOURNAL OF PHYSICAL CHEMISTRY A, 113(26), 7593-7600. American Chemical Society (ACS). doi:10.1021/jp901735z.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Hammer, T., Coutinho-Neto, M.D., 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. AIP Publishing. doi:10.1063/1.3272610.
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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. American Chemical Society (ACS). doi:10.1021/jp811070w.
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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. AIP Publishing. doi:10.1063/1.3069655.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
Schnatwinkel, B., Rekharsky, M.V., Brodbeck, R., Borovkov, V.V., 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. Elsevier. doi:10.1016/j.tet.2009.01.066.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
Letzel, M., Schäfer, C., Novara, F.R., Speranza, M., Rozhenko, A.B., 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. Wiley. doi:10.1002/jms.1464.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Evenhuis, C.R. & Manthe, U. (2008). Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 129(2), 024104. doi:10.1063/1.2951988.
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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. WILEY-V C H VERLAG. doi:10.1002/chem.200701018.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Pirozhenko, V.V., Rozhenko, A.B., Avdeenko, A.P., Konovalova, S.A. & Santalova, A.A. (2008). Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations. MAGNETIC RESONANCE IN CHEMISTRY, 46(9), 811-817. JOHN WILEY & SONS LTD. doi:10.1002/mrc.2254.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
Eisfeld, W. & Francisco, J.S. (2008). Excited states and photodissociation of hydroxymethyl hydroperoxide. JOURNAL OF CHEMICAL PHYSICS, 128(17), 174304. AMER INST PHYSICS. doi:10.1063/1.2909547.
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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. WILEY-V C H VERLAG. doi:10.1002/ejoc.200800569.
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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. AMER CHEMICAL SOC. doi:10.1021/jp710215u.
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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. ELSEVIER SCIENCE BV. doi:10.1016/j.chemphys.2007.10.006.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Stoll, I., Mix, A., Rozhenko, A.B., 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. PERGAMON-ELSEVIER SCIENCE. doi:10.1016/j.tet.2008.01.138.
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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. AMER CHEMICAL SOC.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Schoeller, W., Frey, G.D. & Bertrand, G. (2008). Tuning the nucleophilicity in cyclopropenylidenes. CHEMISTRY-A EUROPEAN JOURNAL, 14(15), 4711-4718. WILEY-V C H VERLAG GMBH. doi:10.1002/chem.200701926.
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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. PERGAMON-ELSEVIER SCIENCE LTD. doi:10.1016/j.tetlet.2008.07.143.
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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. doi:10.1063/1.2829404.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Viel, A., Eisfeld, W., Evenhuis, C.R. & 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. doi:10.1016/j.chemphys.2007.10.001.
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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. doi:10.1063/1.2902982.
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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. doi:10.1063/1.2779034.
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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. doi:10.1021/jp071892t.
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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. AMER CHEMICAL SOC. doi:10.1021/ol0713739.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
Rodik, R., Rozhenko, A.B., Boyko, V., Pirozhenko, V.V., Danylyuk, O., Suwinska, K., Lipkowski, J. & Kalchenko, V. (2007). Calix[4]arenequinazolinones. Synthesis and structure. TETRAHEDRON, 63(46), 11451-11457. PERGAMON-ELSEVIER SCIENCE LTD. doi:10.1016/j.tet.2007.08.047.
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Mueller, A.M., Avlasevich, Y.S., Schoeller, W., Muellen, K. & Bardeen, C.J. (2007). Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(46), 14240-14250. AMER CHEMICAL SOC. doi:10.1021/ja073173y.
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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. AMER CHEMICAL SOC. doi:10.1021/ja066738j.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
Zhou, J., Garand, E., Eisfeld, W. & Neumark, D.M. (2007). Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS, 127(3), 034304. AMER INST PHYSICS. doi:10.1063/1.2748399.
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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. ELSEVIER SCIENCE BV. doi:10.1016/j.cplett.2007.04.076.
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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. doi:10.1524/zpch.2007.221.2.171.
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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. doi:10.1063/1.2464102.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
Viel, A., Coutinho-Neto, M.D. & 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. doi:10.1063/1.2406074.
PUB | DOI | WoS | PubMed | Europe PMC
 

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