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401 Publikationen

2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
Stoll, I., Brodbeck, R., Wiegmann, S., Eberhard, J., Kerruth, S., Neumann, B., Stammler, H. - G., and 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, 5231-5238.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
Brodbeck, R., Tönsing, T., Andrae, D., and Volkmer, D. (2008). Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution. JOURNAL OF PHYSICAL CHEMISTRY B 112, 5153-5162.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
Faraji, S., Koeppel, H., Eisfeld, W., and 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, 110-119.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Stoll, I., Mix, A., Rozhenko, A. B., Neumann, B., Stammler, H. - G., and 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, 3813-3825.
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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.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Schoeller, W., Frey, G. D., and Bertrand, G. (2008). Tuning the nucleophilicity in cyclopropenylidenes. CHEMISTRY-A EUROPEAN JOURNAL 14, 4711-4718.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
Schröder, T., Brodbeck, R., Letzel, M., Mix, A., Schnatwinkel, B., Tonigold, M., Volkmer, D., and Mattay, J. (2008). A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits. TETRAHEDRON LETTERS 49, 5939-5942.
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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, 064108.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Viel, A., Eisfeld, W., Evenhuis, C. R., and Manthe, U. (2008). Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics 347, 331-339.
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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, 164116.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Evenhuis, C., Nyman, G., and Manthe, U. (2007). Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics 127:144302.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Nyman, G., van Harrevelt, R., and Manthe, U. (2007). Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A 111, 10331-10337.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
Schmidt, A., Habeck, T., Snovydovych, B., and Eisfeld, W. (2007). Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole. ORGANIC LETTERS 9, 3515-3518.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
Vignolle, J., Gornitzka, H., Maron, L., Schoeller, W., Bourissou, D., and 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, 978-985.
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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., and Kalchenko, V. (2007). Calix[4]arenequinazolinones. Synthesis and structure. TETRAHEDRON 63, 11451-11457.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Mueller, A. M., Avlasevich, Y. S., Schoeller, W., Muellen, K., and Bardeen, C. J. (2007). Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129, 14240-14250.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
Zhou, J., Garand, E., Eisfeld, W., and Neumark, D. M. (2007). Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS 127, 034304.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765
Mahapatra, S., Eisfeld, W., and Koeppel, H. (2007). Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS 441, 7-15.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Huarte-Larranaga, F., and 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, 171-213.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
van Harrevelt, R., Nyman, G., and Manthe, U. (2007). Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS 126, 084303.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
Viel, A., Coutinho-Neto, M. D., and 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, 024308.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
Neumann, S., Eisfeld, W., Sobolewski, A. L., and Domcke, W. (2006). Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model. JOURNAL OF PHYSICAL CHEMISTRY A 110, 5613-5619.
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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, 3903-3910.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
Teslja, A., Dagdigian, P. J., Banck, M., and 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, 7826-7834.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
Viel, A., Eisfeld, W., Neumann, S., Domcke, W., and 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, 214306.
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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, 168-178.
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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., et al. (2006). Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B 110, 17719-17735.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
van Harrevelt, R., Honkala, K., Norskov, J. K., and 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, 026102.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599506
Lavallo, V., Canac, Y., Donnadieu, B., Schoeller, W., and Bertrand, G. (2006). Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory. SCIENCE 312, 722-724.
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2006 | Bielefelder E-Dissertation | PUB-ID: 2302976
Brodbeck, R. 01T00:00:00Z.01.1970 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: 1598437
Althoff, A., Eisner, D., Jutzi, P., Lenze, N., Neumann, B., Schoeller, W., and 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, 5471-5480.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
Rozhenko, A. B., Schoeller, W., Letzel, M., Decker, B., Agena, C., and Mattay, J. (2006). Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations. Chemistry. A European Journal 12, 8995-9000.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599117
Lavallo, V., Canac, Y., Donnadieu, B., Schoeller, W., and 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, 3488-3491.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
Wu, T., Werner, H. J., and Manthe, U. (2006). Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics 124, 164307.
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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, 873-882.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
Fesun, I. M., Rozhenko, A. B., and 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, 774-779.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012
Schmidt, A., Merkel, L., and 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, 2124-2130.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
Turki, M., and 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, 1700-1707.
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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, 832-839.
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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, 3924-3932.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
Eisfeld, W., and Viel, A. (2005). Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS 122, 204317.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
van Harrevelt, R., Honkala, K., Norskov, J. K., and Manthe, U. (2005). The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics 122, 234702.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Canac, Y., Conejero, S., Donnadieu, B., Schoeller, W., and Bertrand, G. (2005). Persistent (amino)(silyl)carbenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127, 7312-7313.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Bowman, J., Manthe, U., and Zhang, D. H. (2005). Reaction dynamics in the gas phase - Preface. CHEMICAL PHYSICS 308, 199-200.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
Kato, T., Gornitzka, H., Schoeller, W., Baceiredo, A., and 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, 5497-5500.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Huarte-Larranaga, F., and Manthe, U. (2005). Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS 123, 204114.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
Koch, V., and Andrae, D. (2005). Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms. THEORETICAL CHEMISTRY ACCOUNTS 114, 380-386.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
van Harrevelt, R., and Manthe, U. (2005). Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS 123, 064106.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
Schoeller, W., Schroeder, D., and 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, 6079-6088.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
van Harrevelt, R., and Manthe, U. (2005). Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations. Journal of Chemical Physics 123, 124706.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
Martin, D., Baceiredo, A., Gornitzka, H., Schoeller, W., and Bertrand, G. (2005). A stable P-heterocyclic carbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44, 1700-1703.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
Rozhenko, A. B., Schoeller, W., Letzel, M., Decker, B., Agena, C., and 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, 7-20.
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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, 6056-6063.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
Neumann, S., Eisfeld, W., Sobolewski, A., and Domcke, W. (2004). Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6, 5297-5303.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030
Viel, A., and Eisfeld, W. (2004). Effects of higher order Jahn-Teller coupling on the nuclear dynamics. JOURNAL OF CHEMICAL PHYSICS 120, 4603-4613.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Viel, A., Krawczyk, R. P., Manthe, U., and 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, 11000-11010.
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2004 | Bielefelder E-Dissertation | PUB-ID: 2305962
Tönsing, T. 01T00:00:00Z.01.1970 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: 1608745
Siemeling, U., Scheppelmann, I., Neumann, B., Stammler, H. - G., and Schoeller, W. (2004). Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one. ORGANOMETALLICS 23, 626-628.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Scott, T. C., Aubert-Frecon, M., Hadinger, G., Andrae, D., Grotendorst, J., and 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, 4451-4469.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi, P., Mix, A., Rummel, B., Schoeller, W., Neumann, B., and Stammler, H. - G. (2004). The (Me5C5)Si+ cation: A stable derivative of HSi+. SCIENCE 305, 849-851.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko, A. B., Povolotskii, M. I., and 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, 500-514.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott, T. C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J. D., and 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, 101-128.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel, M., Decker, B., Rozhenko, A. B., Schoeller, W., and Mattay, J. (2004). Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126, 9669-9674.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz, D., Amii, H., Gornitzka, H., Schoeller, W., Bourissou, D., and Bertrand, G. (2004). alpha-bond stretching: A static approach for dynamic process. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43, 585-587.
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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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu, A., Rudzevich, V. L., Romanenko, V. D., Mari, A., Schoeller, W., Bourissou, D., and Bertrand, G. (2004). Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group. INORGANIC CHEMISTRY 43, 6546-6548.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez, A., Tham, F. S., Schoeller, W., and Bertrand, G. (2004). Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43, 4876-4880.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu, T., Werner, H. J., and Manthe, U. (2004). First-principles theory for the H+CH4 -> H2+CH3 reaction. Science 306, 2227-2229.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto, M. D., Viel, A., and Manthe, U. (2004). The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics 121, 9207-9210.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
Schoeller, W., and 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, 2585-2589.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo, V., Mafhouz, J., Canac, Y., Donnadieu, B., Schoeller, W., and Bertrand, G. (2004). Synthesis, reactivity, and ligand properties of a stable alkyl carbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126, 8670-8671.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
Manthe, U., Capecchi, G., and 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, 5026-5030.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
van Harrevelt, R., and Manthe, U. (2004). Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 121, 5623-5628.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
van Harrevelt, R., and Manthe, U. (2004). Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics 121, 3829-3835.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008
Bruder, A. 01T00:00:00Z.01.1970 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., and Morokuma, K. (2003). Theoretical study of the potential stability of the peroxo nitrate radical. JOURNAL OF CHEMICAL PHYSICS 119, 4682-4688.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel, A., Krawczyk, R. P., Manthe, U., and Domcke, W. (2003). The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42, 3434-3436.
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.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Malisch, W., Schumacher, D., Schmiedeskamp, B., Jehle, H., Eisner, D., Schoeller, W., and 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, 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller, W., Rozhenko, A., Bourissou, D., and 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, 3611-3617.
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, 816-827.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk, R. P., Viel, A., Manthe, U., and 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, 1397-1411.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu, T., and 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, 14-23.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga, F., and 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, 8261-8267.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub, E., Sole, S., Gornitzka, H., Rozhenko, A. B., Schoeller, W., Bourissou, D., and Bertrand, G. (2003). (Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125, 124-130.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld, W., and 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, 4361-4370.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld, W., and Francisco, J. S. (2002). Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99, 15303-15307.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga, F., and 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, 2863-2869.
PUB | DOI | WoS
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827
Grigoleit, S. 01T00:00:00Z.01.1970 Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6. Bielefeld: Bielefeld University.
PUB | Dateien verfügbar
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Pott, T., Jutzi, P., Kaim, W., Schoeller, W., Neumann, B., Stammler, A., Stammler, H. - G., and 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, 3169-3172.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz, D., Amii, H., Gornitzka, H., Schoeller, W., Bourissou, D., and Bertrand, G. (2002). Singlet diradicals: from transition states to crystalline compounds. SCIENCE 295, 1880-1881.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet, E., Gornitzka, H., Rozhenko, A. B., Schoeller, W., Bourissou, D., and Bertrand, G. (2002). Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41, 2835-2837.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W., and Bertrand, G. (2002). Synthesis and rearrangement of diphosphorus analogues of amidinium salts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124, 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819
Schiffels, P. 01T00:00:00Z.01.1970 Quantum dynamics of triatomic molecules : a hyperspherical description. Bielefeld (Germany): Bielefeld University.
PUB | Datei
 
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 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Huarte-Larranaga, F., and Manthe, U. (2002). Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS 117, 4635-4638.
PUB | DOI
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, U. (2002). “Quantum Molecular Dynamics with Wave Packets” in NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, J., G., D., M., and A., M. eds., vol. 10, (Jülich: NIC), 361.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott, T. C., Aubert-Frecon, M., and Andrae, D. (2002). Asymptotics of quantum mechanical atom-ion systems. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13, 233-255.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen, C. K. G., Nieger, M., Schoeller, W., Zenneck, U., and Niecke, E. (2002). From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177, 2015-2015.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab, M., Sundermann, A., Schick, G., Nieger, M., Schoeller, W., and Niecke, E. (2002). NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177, 2153-2154.
PUB | DOI | WoS
 

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