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400 Publikationen

2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
R. Brodbeck, T. Tönsing, D. Andrae, and D. Volkmer, “Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution”, JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112, 5153-5162.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
S. Faraji, H. Koeppel, W. Eisfeld, and S. Mahapatra, “Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3”, CHEMICAL PHYSICS, 2008, 347, 110-119.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
I. Stoll, A. Mix, A. B. Rozhenko, B. Neumann, H. - G. Stammler, and J. Mattay, “Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines”, Tetrahedron, 2008, 64, 3813-3825.
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2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648
W. Eisfeld, “PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3”, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235, 74-PHYS.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
W. Schoeller, G. D. Frey, and G. Bertrand, “Tuning the nucleophilicity in cyclopropenylidenes”, CHEMISTRY-A EUROPEAN JOURNAL, 2008, 14, 4711-4718.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
T. Schröder, R. Brodbeck, M. Letzel, A. Mix, B. Schnatwinkel, M. Tonigold, D. Volkmer, and J. Mattay, “A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits”, TETRAHEDRON LETTERS, 2008, 49, 5939-5942.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
U. Manthe, “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”, JOURNAL OF CHEMICAL PHYSICS, 2008, 128, 064108.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
A. Viel, W. Eisfeld, C. R. Evenhuis, and U. Manthe, “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”, Chemical Physics, 2008, 347, 331-339.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
U. Manthe, “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, 2008, 128, 164116.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
C. Evenhuis, G. Nyman, and U. Manthe, “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”, Journal of Chemical Physics, 2007, 127, : 144302.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
G. Nyman, R. van Harrevelt, and U. Manthe, “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”, JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111, 10331-10337.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
A. Schmidt, T. Habeck, B. Snovydovych, and W. Eisfeld, “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”, ORGANIC LETTERS, 2007, 9, 3515-3518.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
R. Rodik, A. B. Rozhenko, V. Boyko, V. V. Pirozhenko, O. Danylyuk, K. Suwinska, J. Lipkowski, and V. Kalchenko, “Calix[4]arenequinazolinones. Synthesis and structure”, TETRAHEDRON, 2007, 63, 11451-11457.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
A. M. Mueller, Y. S. Avlasevich, W. Schoeller, K. Muellen, and C. J. Bardeen, “Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129, 14240-14250.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
J. Vignolle, H. Gornitzka, L. Maron, W. Schoeller, D. Bourissou, and G. Bertrand, “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, 2007, 129, 978-985.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
J. Zhou, E. Garand, W. Eisfeld, and D. M. Neumark, “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”, JOURNAL OF CHEMICAL PHYSICS, 2007, 127, 034304.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765
S. Mahapatra, W. Eisfeld, and H. Koeppel, “Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)”, CHEMICAL PHYSICS LETTERS, 2007, 441, 7-15.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
F. Huarte-Larranaga, and U. Manthe, “Thermal rate constants for polyatomic reactions: First principles quantum theory”, ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2007, 221, 171-213.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
R. van Harrevelt, G. Nyman, and U. Manthe, “Accurate quantum calculations of the reaction rates for H/D+CH4”, JOURNAL OF CHEMICAL PHYSICS, 2007, 126, 084303.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
A. Viel, M. D. Coutinho-Neto, and U. Manthe, “The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination”, JOURNAL OF CHEMICAL PHYSICS, 2007, 126, 024308.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
S. Neumann, W. Eisfeld, A. L. Sobolewski, and W. Domcke, “Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model”, JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110, 5613-5619.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005
W. Eisfeld, “Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)”, JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110, 3903-3910.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
A. Teslja, P. J. Dagdigian, M. Banck, and W. Eisfeld, “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, 2006, 110, 7826-7834.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
A. Viel, W. Eisfeld, S. Neumann, W. Domcke, and U. Manthe, “Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation”, Journal of Chemical Physics, 2006, 124, 214306.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
U. Manthe, “On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion”, Chemical Physics, 2006, 329, 168-178.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
A. Hellman, E. J. Baerends, M. Biczysko, T. Bligaard, C. H. Christensen, D. C. Clary, S. Dahl, R. van Harrevelt, K. Honkala, H. Jonsson, et al., “Predicting catalysis: Understanding ammonia synthesis from first-principles calculations”, Journal of Physical Chemistry B, 2006, 110, 17719-17735.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
R. van Harrevelt, K. Honkala, J. K. Norskov, and U. Manthe, “The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study”, Journal of Chemical Physics, 2006, 124, 026102.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599506
V. Lavallo, Y. Canac, B. Donnadieu, W. Schoeller, and G. Bertrand, “Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory”, SCIENCE, 2006, 312, 722-724.
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2006 | Bielefelder E-Dissertation | PUB-ID: 2302976
R. Brodbeck, Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen, Bielefeld University, Bielefeld (Germany), 2006.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598437
A. Althoff, D. Eisner, P. Jutzi, N. Lenze, B. Neumann, W. Schoeller, and H. - G. Stammler, “The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry”, CHEMISTRY-A EUROPEAN JOURNAL, 2006, 12, 5471-5480.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
A. B. Rozhenko, W. Schoeller, M. Letzel, B. Decker, C. Agena, and J. Mattay, “Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations”, Chemistry. A European Journal, 2006, 12, 8995-9000.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599117
V. Lavallo, Y. Canac, B. Donnadieu, W. Schoeller, and G. Bertrand, “CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2006, 45, 3488-3491.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
T. Wu, H. J. Werner, and U. Manthe, “Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction”, Journal of Chemical Physics, 2006, 124, 164307.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598770
D. Andrae, “Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route”, NEW JOURNAL OF CHEMISTRY, 2006, 30, 873-882.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
I. M. Fesun, A. B. Rozhenko, and V. M. Timoshenko, “Reduction of 4-fluoro-5-(1,1,2,2-tetrafluoroethyl)-3H-1,2-dithiole-3-thione with sodium sulfide: Synthesis of fluoro-containing sulfur-rich heterocycles”, JOURNAL OF FLUORINE CHEMISTRY, 2006, 127, 774-779.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012
A. Schmidt, L. Merkel, and W. Eisfeld, “Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine”, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2005, 2005, 2124-2130.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
M. Turki, and W. Eisfeld, “Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3)”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7, 1700-1707.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024
W. Eisfeld, “Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7, 832-839.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211
W. Eisfeld, “Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7, 3924-3932.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
W. Eisfeld, and A. Viel, “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”, JOURNAL OF CHEMICAL PHYSICS, 2005, 122, 204317.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
R. van Harrevelt, K. Honkala, J. K. Norskov, and U. Manthe, “The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations”, Journal of Chemical Physics, 2005, 122, 234702.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Y. Canac, S. Conejero, B. Donnadieu, W. Schoeller, and G. Bertrand, “Persistent (amino)(silyl)carbenes”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127, 7312-7313.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
J. Bowman, U. Manthe, and D. H. Zhang, “Reaction dynamics in the gas phase - Preface”, CHEMICAL PHYSICS, 2005, 308, 199-200.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
F. Huarte-Larranaga, and U. Manthe, “Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach”, JOURNAL OF CHEMICAL PHYSICS, 2005, 123, 204114.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
T. Kato, H. Gornitzka, W. Schoeller, A. Baceiredo, and G. Bertrand, “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, 2005, 44, 5497-5500.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
V. Koch, and D. Andrae, “Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms”, THEORETICAL CHEMISTRY ACCOUNTS, 2005, 114, 380-386.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
R. van Harrevelt, and U. Manthe, “Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations”, JOURNAL OF CHEMICAL PHYSICS, 2005, 123, 064106.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
W. Schoeller, D. Schroeder, and A. B. Rozhenko, “On the ligand properties of the P- versus the N-heterocyclic carbene for a Grubbs catalyst in olefin metathesis”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2005, 690, 6079-6088.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
R. van Harrevelt, and U. Manthe, “Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations”, Journal of Chemical Physics, 2005, 123, 124706.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
D. Martin, A. Baceiredo, H. Gornitzka, W. Schoeller, and G. Bertrand, “A stable P-heterocyclic carbene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2005, 44, 1700-1703.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
A. B. Rozhenko, W. Schoeller, M. Letzel, B. Decker, C. Agena, and J. Mattay, “Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory”, Journal of Molecular Structure: THEOCHEM, 2005, 732, 7-20.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027
W. Eisfeld, “Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)”, JOURNAL OF CHEMICAL PHYSICS, 2004, 120, 6056-6063.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
S. Neumann, W. Eisfeld, A. Sobolewski, and W. Domcke, “Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6, 5297-5303.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030
A. Viel, and W. Eisfeld, “Effects of higher order Jahn-Teller coupling on the nuclear dynamics”, JOURNAL OF CHEMICAL PHYSICS, 2004, 120, 4603-4613.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
A. Viel, R. P. Krawczyk, U. Manthe, and W. Domcke, “Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation”, JOURNAL OF CHEMICAL PHYSICS, 2004, 120, 11000-11010.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Bielefelder E-Dissertation | PUB-ID: 2305962
T. Tönsing, Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels, Bielefeld University, Bielefeld (Germany), 2004.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
U. Siemeling, I. Scheppelmann, B. Neumann, H. - G. Stammler, and W. Schoeller, “Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one”, ORGANOMETALLICS, 2004, 23, 626-628.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
T. C. Scott, M. Aubert-Frecon, G. Hadinger, D. Andrae, J. Grotendorst, and J. D. Morgan, “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, 2004, 37, 4451-4469.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
P. Jutzi, A. Mix, B. Rummel, W. Schoeller, B. Neumann, and H. - G. Stammler, “The (Me5C5)Si+ cation: A stable derivative of HSi+”, SCIENCE, 2004, 305, 849-851.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
A. B. Rozhenko, M. I. Povolotskii, and W. Schoeller, “Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them”, RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2004, 74, 500-514.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
T. C. Scott, M. Aubert-Frecon, D. Andrae, J. Grotendorst, J. D. Morgan, and M. L. Glasser, “Exchange energy for two-active-electron diatomic systems within the surface integral method”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 2004, 15, 101-128.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
M. Letzel, B. Decker, A. B. Rozhenko, W. Schoeller, and J. Mattay, “Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126, 9669-9674.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
D. Scheschkewitz, H. Amii, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “alpha-bond stretching: A static approach for dynamic process”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2004, 43, 585-587.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
W. Schoeller, “Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.”, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227, : 021-COMP.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
A. Dumitrescu, V. L. Rudzevich, V. D. Romanenko, A. Mari, W. Schoeller, D. Bourissou, and G. Bertrand, “Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group”, INORGANIC CHEMISTRY, 2004, 43, 6546-6548.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
A. Rodriguez, F. S. Tham, W. Schoeller, and G. Bertrand, “Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2004, 43, 4876-4880.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
T. Wu, H. J. Werner, and U. Manthe, “First-principles theory for the H+CH4 -> H2+CH3 reaction”, Science, 2004, 306, 2227-2229.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
M. D. Coutinho-Neto, A. Viel, and U. Manthe, “The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations”, Journal of Chemical Physics, 2004, 121, 9207-9210.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
W. Schoeller, and D. Eisner, “The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study”, INORGANIC CHEMISTRY, 2004, 43, 2585-2589.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
V. Lavallo, J. Mafhouz, Y. Canac, B. Donnadieu, W. Schoeller, and G. Bertrand, “Synthesis, reactivity, and ligand properties of a stable alkyl carbene”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126, 8670-8671.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
U. Manthe, G. Capecchi, and H. J. Werner, “The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6, 5026-5030.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
R. van Harrevelt, and U. Manthe, “Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach”, Journal of Chemical Physics, 2004, 121, 5623-5628.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
R. van Harrevelt, and U. Manthe, “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”, Journal of Chemical Physics, 2004, 121, 3829-3835.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008
A. Bruder, SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D, Bielefeld University, Bielefeld (Germany), 2003.
PUB | PDF
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
W. Eisfeld, and K. Morokuma, “Theoretical study of the potential stability of the peroxo nitrate radical”, JOURNAL OF CHEMICAL PHYSICS, 2003, 119, 4682-4688.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
A. Viel, R. P. Krawczyk, U. Manthe, and W. Domcke, “The sudden-polarization effect and its role in the ultrafast photochemistry of ethene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2003, 42, 3434-3436.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
W. Schoeller, “Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems”, NEW ASPECTS IN PHOSPHORUS CHEMISTRY III, 2003, 229, 75-94.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
W. Malisch, D. Schumacher, B. Schmiedeskamp, H. Jehle, D. Eisner, W. Schoeller, and M. Nieger, “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, 2003, 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
W. Schoeller, A. Rozhenko, D. Bourissou, and G. Bertrand, “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, 2003, 9, 3611-3617.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
W. Schoeller, “On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments”, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2003, 629, 816-827.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
R. P. Krawczyk, A. Viel, U. Manthe, and W. Domcke, “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, 2003, 119, 1397-1411.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
T. Wu, and U. Manthe, “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, 2003, 119, 14-23.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
F. Huarte-Larranaga, and U. Manthe, “Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results”, JOURNAL OF CHEMICAL PHYSICS, 2003, 118, 8261-8267.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
E. Despagnet-Ayoub, S. Sole, H. Gornitzka, A. B. Rozhenko, W. Schoeller, D. Bourissou, and G. Bertrand, “(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125, 124-130.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
W. Eisfeld, and K. Morokuma, “Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum”, JOURNAL OF CHEMICAL PHYSICS, 2002, 117, 4361-4370.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
W. Eisfeld, and J. S. Francisco, “Are helionitronium trications stable?”, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2002, 99, 15303-15307.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
F. Huarte-Larranaga, and U. Manthe, “Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval”, JOURNAL OF CHEMICAL PHYSICS, 2002, 116, 2863-2869.
PUB | DOI | WoS
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827
S. Grigoleit, Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6, Bielefeld University, Bielefeld, 2002.
PUB | Dateien verfügbar
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
T. Pott, P. Jutzi, W. Kaim, W. Schoeller, B. Neumann, A. Stammler, H. - G. Stammler, and M. Wanner, “Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions”, ORGANOMETALLICS, 2002, 21, 3169-3172.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
D. Scheschkewitz, H. Amii, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “Singlet diradicals: from transition states to crystalline compounds”, SCIENCE, 2002, 295, 1880-1881.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
E. Despagnet, H. Gornitzka, A. B. Rozhenko, W. Schoeller, D. Bourissou, and G. Bertrand, “Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2002, 41, 2835-2837.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
T. Kato, H. Gornitzka, A. Baceiredo, W. Schoeller, and G. Bertrand, “Synthesis and rearrangement of diphosphorus analogues of amidinium salts”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124, 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819
P. Schiffels, Quantum dynamics of triatomic molecules : a hyperspherical description, Bielefeld University, Bielefeld (Germany), 2002.
PUB | Datei
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
U. Manthe, “Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems”, J. Theo. Comp. Chem., 2002, 1, 153.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
F. Huarte-Larranaga, and U. Manthe, “Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3”, JOURNAL OF CHEMICAL PHYSICS, 2002, 117, 4635-4638.
PUB | DOI
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
U. Manthe, in NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s (Eds.: G. J., M. D., M. A.), Nic, Jülich, 2002, p. 361.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
T. C. Scott, M. Aubert-Frecon, and D. Andrae, “Asymptotics of quantum mechanical atom-ion systems”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 2002, 13, 233-255.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
C. K. G. Boelsen, M. Nieger, W. Schoeller, U. Zenneck, and E. Niecke, “From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2002, 177, 2015-2015.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
M. Raab, A. Sundermann, G. Schick, M. Nieger, W. Schoeller, and E. Niecke, “NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2002, 177, 2153-2154.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
A. Dumitrescu, H. Gornitzka, W. Schoeller, D. Bourissou, and G. Bertrand, “A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2002, 1953-1956.
PUB | DOI | WoS
 

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