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403 Publikationen

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: 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: 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.
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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.
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2006 | Bielefelder E-Dissertation | PUB-ID: 2302976 OA
Brodbeck, R. (2006). Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen. Bielefeld (Germany): Bielefeld University.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
Neumann, S., Eisfeld, W., Sobolewski, A.L. & 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. doi:10.1021/jp0574549.
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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. doi:10.1021/jp056683s.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
Teslja, A., Dagdigian, P.J., 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. doi:10.1021/jp061578j.
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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. doi:10.1063/1.2202316.
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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. doi:10.1016/j.chemphys.2006.05.028.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
Hellman, A., Baerends, E.J., Biczysko, M., Bligaard, T., Christensen, C.H., Clary, D.C., Dahl, S., van Harrevelt, R., Honkala, K., Jonsson, H., Kroes, G.J., Luppi, M., Manthe, U., Norskov, J.K., Olsen, R.A., Rossmeisl, J., Skulason, E., Tautermann, C.S., Varandas, A.J.C. & Vincent, J.K. (2006). Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B, 110(36), 17719-17735. doi:10.1021/jp056982h.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
van Harrevelt, R., Honkala, K., Norskov, J.K. & 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. doi:10.1063/.1.2150827.
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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. AMER ASSOC ADVANCEMENT SCIENCE. doi:10.1126/science.1126675.
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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. WILEY-V C H VERLAG GMBH. doi:10.1002/chem.200600218.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
Rozhenko, A.B., 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. WILEY-V C H VERLAG. doi:10.1002/chem.200501520.
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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. WILEY-V C H VERLAG GMBH. doi:10.1002/anie.200600987.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
Wu, T., Werner, H.J. & 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. doi:10.1063/1.2189223.
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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. ROYAL SOC CHEMISTRY. doi:10.1039/b601895e.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
Fesun, I.M., Rozhenko, A.B. & Timoshenko, V.M. (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. ELSEVIER SCIENCE SA. doi:10.1016/j.jfluchem.2006.02.013.
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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. doi:10.1002/ejoc.200500032.
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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. doi:10.1039/b500700c.
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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. doi:10.1039/b415098h.
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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. doi:10.1039/b511343a.
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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. doi:10.1063/1.1904594.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
van Harrevelt, R., Honkala, K., Norskov, J.K. & 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. doi:10.1063/1.1927513.
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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. AMER CHEMICAL SOC. doi:10.1021/ja051109f.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Bowman, J., Manthe, U. & Zhang, D.H. (2005). Reaction dynamics in the gas phase - Preface. CHEMICAL PHYSICS, 308(3), 199-200. doi:10.1016/j.chemphys.2004.09.007.
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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. WILEY-V C H VERLAG GMBH. doi:10.1002/anie.200501369.
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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. AMER INST PHYSICS. doi:10.1063/1.2132273.
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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. SPRINGER. doi:10.1007/s00214-005-0691-7.
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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. doi:10.1063/1.1995692.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
Schoeller, W., Schroeder, D. & Rozhenko, A.B. (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. ELSEVIER SCIENCE SA. doi:10.1016/j.jorganchem.2005.08.001.
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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. doi:10.1063/1.2043027.
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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. WILEY-V C H VERLAG GMBH. doi:10.1002/anie.200462239.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
Rozhenko, A.B., 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. ELSEVIER SCIENCE BV. doi:10.1016/j.theochem.2005.06.041.
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2004 | Bielefelder E-Dissertation | PUB-ID: 2305962 OA
Tönsing, T. (2004). Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels. Bielefeld (Germany): Bielefeld University.
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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. doi:10.1063/1.1650308.
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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. doi:10.1039/b407231f.
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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. doi:10.1063/1.1646371.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Viel, A., Krawczyk, R.P., 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. doi:10.1063/1.1740696.
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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. AMER CHEMICAL SOC. doi:10.1021/om030615f.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Scott, T.C., Aubert-Frecon, M., Hadinger, G., Andrae, D., Grotendorst, J. & Morgan, J.D. (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. IOP PUBLISHING LTD. doi:10.1088/0953-4075/37/22/005.
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. AMER ASSOC ADVANCEMENT SCIENCE. doi:10.1126/science.1099879.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko, A.B., Povolotskii, M.I. & 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. MAIK NAUKA/INTERPERIODICA. doi:10.1023/B:RUGC.0000031848.63647.5f.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott, T.C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J.D. & Glasser, M.L. (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. SPRINGER. doi:10.1007/s00200-004-0156-6.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel, M., Decker, B., Rozhenko, A.B., 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. AMER CHEMICAL SOC. doi:10.1021/ja049128x.
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. WILEY-V C H VERLAG GMBH. doi:10.1002/anie.200352944.
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. AMER CHEMICAL SOC.
PUB | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu, A., Rudzevich, V.L., Romanenko, V.D., 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. AMER CHEMICAL SOC. doi:10.1021/ic049152b.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez, A., Tham, F.S., Schoeller, W. & Bertrand, G. (2004). Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 43(37), 4876-4880. WILEY-V C H VERLAG GMBH. doi:10.1002/anie.200460473.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu, T., Werner, H.J. & Manthe, U. (2004). First-principles theory for the H+CH4 -> H2+CH3 reaction. Science, 306(5705), 2227-2229. doi:10.1126/science.1104085.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto, M.D., 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. doi:10.1063/1.1814356.
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. AMER CHEMICAL SOC. doi:10.1021/ic030234u.
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. AMER CHEMICAL SOC. doi:10.1021/ja047503f.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
Manthe, U., Capecchi, G. & Werner, H.J. (2004). The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(21), 5026-5030. doi:10.1039/B409587A.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
van Harrevelt, R. & Manthe, U. (2004). Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics, 121(12), 5623-5628. doi:10.1063/1.1782811.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
van Harrevelt, R. & Manthe, U. (2004). Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics, 121(8), 3829-3835. doi:10.1063/1.1775785.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
Bruder, A. (2003). SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D. Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
Eisfeld, W. & Morokuma, K. (2003). Theoretical study of the potential stability of the peroxo nitrate radical. JOURNAL OF CHEMICAL PHYSICS, 119(9), 4682-4688. doi:10.1063/1.1594712.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel, A., Krawczyk, R.P., Manthe, U. & Domcke, W. (2003). The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 42(29), 3434-3436. doi:10.1002/anie.200351193.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
Schoeller, W. (2003). Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems. NEW ASPECTS IN PHOSPHORUS CHEMISTRY III, 229, 75-94. SPRINGER-VERLAG BERLIN. doi:10.1007/b11151.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Malisch, W., Schumacher, D., Schmiedeskamp, B., Jehle, H., Eisner, D., Schoeller, W. & Nieger, M. (2003). Iron-fragment-substituted heterosiloxanes of gallium [Cp(OC)(2)Fe-SiR2OGaR'(2)](2) (R, R' = alkyl, aryl) - Structures of [Cp(OC)(2)Fe-SiR2OGaMe2](2) (R = Me, Ph). EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (11), 2133-2138. WILEY-V C H VERLAG GMBH.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller, W., Rozhenko, A., Bourissou, D. & Bertrand, G. (2003). On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL, 9(15), 3611-3617. WILEY-V C H VERLAG GMBH. doi:10.1002/chem.200204508.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
Schoeller, W. (2003). On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 629(5), 816-827. WILEY-V C H VERLAG GMBH. doi:10.1002/zaac.200390143.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk, R.P., Viel, A., Manthe, U. & Domcke, W. (2003). Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections. JOURNAL OF CHEMICAL PHYSICS, 119(3), 1397-1411. doi:10.1063/1.1580092.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu, T. & Manthe, U. (2003). A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS, 119(1), 14-23. doi:10.1063/1.1577328.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga, F. & Manthe, U. (2003). Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results. JOURNAL OF CHEMICAL PHYSICS, 118(18), 8261-8267. doi:10.1063/1.1565108.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub, E., Sole, S., Gornitzka, H., Rozhenko, A.B., Schoeller, W., Bourissou, D. & Bertrand, G. (2003). (Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(1), 124-130. AMER CHEMICAL SOC. doi:10.1021/ja0281986.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Grigoleit, S. (2002). Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6. Bielefeld: Bielefeld University.
PUB | Dateien verfügbar
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
Schiffels, P. (2002). Quantum dynamics of triatomic molecules : a hyperspherical description. Bielefeld (Germany): Bielefeld University.
PUB | Datei
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Huarte-Larranaga, F. & Manthe, U. (2002). Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS, 117(10), 4635-4638. doi:10.1063/1.1503309.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld, W. & Morokuma, K. (2002). Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum. JOURNAL OF CHEMICAL PHYSICS, 117(9), 4361-4370. doi:10.1063/1.1493768.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld, W. & Francisco, J.S. (2002). Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 99(24), 15303-15307. doi:10.1073/pnas.242490299.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga, F. & Manthe, U. (2002). Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval. JOURNAL OF CHEMICAL PHYSICS, 116(7), 2863-2869. doi:10.1063/1.1436307.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Pott, T., Jutzi, P., Kaim, W., Schoeller, W., Neumann, B., Stammler, A., Stammler, H.-G. & Wanner, M. (2002). Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions. ORGANOMETALLICS, 21(15), 3169-3172. AMER CHEMICAL SOC. doi:10.1021/om0200510.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz, D., Amii, H., Gornitzka, H., Schoeller, W., Bourissou, D. & Bertrand, G. (2002). Singlet diradicals: from transition states to crystalline compounds. SCIENCE, 295(5561), 1880-1881. AMER ASSOC ADVANCEMENT SCIENCE. doi:10.1126/science.1068167.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet, E., Gornitzka, H., Rozhenko, A.B., Schoeller, W., Bourissou, D. & Bertrand, G. (2002). Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 41(15), 2835-2837. WILEY-V C H VERLAG GMBH. doi:10.1002/1521-3773(20020802)41:15<2835::AID-ANIE2835>3.0.CO;2-8.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W. & Bertrand, G. (2002). Synthesis and rearrangement of diphosphorus analogues of amidinium salts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(11), 2506-2512. AMER CHEMICAL SOC. doi:10.1021/ja010347h.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Manthe, U. (2002). Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem., 1, 153.
PUB
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, U. (2002). Quantum Molecular Dynamics with Wave Packets. In G. J., M. D. & M. A. (Hrsg.), NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s (S. 361). Jülich: NIC.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott, T.C., Aubert-Frecon, M. & Andrae, D. (2002). Asymptotics of quantum mechanical atom-ion systems. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 13(3), 233-255. SPRINGER-VERLAG. doi:10.1007/s002000200100.
PUB | DOI | WoS
 

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