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400 Publikationen

2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
Brodbeck, R.; Tönsing, T.; Andrae, D.; Volkmer, D. (2008): Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution JOURNAL OF PHYSICAL CHEMISTRY B,112:(16): 5153-5162.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
Faraji, S.; Koeppel, H.; Eisfeld, W.; Mahapatra, S. (2008): Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3 CHEMICAL PHYSICS,347:(1-3): 110-119.
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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.
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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.; Bertrand, G. (2008): Tuning the nucleophilicity in cyclopropenylidenes CHEMISTRY-A EUROPEAN JOURNAL,14:(15): 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.; Mattay, J. (2008): A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits TETRAHEDRON LETTERS,49:(41): 5939-5942.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
Manthe, U. (2008): The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations JOURNAL OF CHEMICAL PHYSICS,128:(6): 064108.
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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.
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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.
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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
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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.
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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.
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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.
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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.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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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.
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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.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
Viel, A.; Eisfeld, W.; Neumann, S.; Domcke, W.; Manthe, U. (2006): Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation Journal of Chemical Physics,124:(21): 214306.
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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.
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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.
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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.
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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.
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2006 | Bielefelder E-Dissertation | PUB-ID: 2302976
Brodbeck, R. (2006): Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen. Bielefeld (Germany): Bielefeld University.
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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.
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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.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598770
Andrae, D. (2006): Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route NEW JOURNAL OF CHEMISTRY,30:(6): 873-882.
PUB | DOI | WoS
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
Fesun, 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.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012
Schmidt, A.; Merkel, L.; Eisfeld, W. (2005): Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine EUROPEAN JOURNAL OF ORGANIC CHEMISTRY,2005:(10): 2124-2130.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
Turki, M.; Eisfeld, W. (2005): Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3) PHYSICAL CHEMISTRY CHEMICAL PHYSICS,7:(8): 1700-1707.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024
Eisfeld, W. (2005): Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-) PHYSICAL CHEMISTRY CHEMICAL PHYSICS,7:(5): 832-839.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211
Eisfeld, W. (2005): Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals PHYSICAL CHEMISTRY CHEMICAL PHYSICS,7:(23): 3924-3932.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
Eisfeld, W.; Viel, A. (2005): Higher order (A+E)circle times e pseudo-Jahn-Teller coupling JOURNAL OF CHEMICAL PHYSICS,122:(20): 204317.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
van Harrevelt, R.; Honkala, K.; Norskov, 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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Canac, Y.; Conejero, S.; Donnadieu, B.; Schoeller, W.; Bertrand, G. (2005): Persistent (amino)(silyl)carbenes JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,127:(20): 7312-7313.
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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.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Huarte-Larranaga, F.; Manthe, U. (2005): Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach JOURNAL OF CHEMICAL PHYSICS,123:(20): 204114.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
Koch, V.; Andrae, D. (2005): Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms THEORETICAL CHEMISTRY ACCOUNTS,114:(4-5): 380-386.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
van Harrevelt, R.; Manthe, U. (2005): Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations JOURNAL OF CHEMICAL PHYSICS,123:(6): 064106.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
Schoeller, W.; Schroeder, D.; Rozhenko, 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.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
van Harrevelt, R.; Manthe, U. (2005): Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations Journal of Chemical Physics,123:(12): 124706.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
Martin, D.; Baceiredo, A.; Gornitzka, H.; Schoeller, W.; Bertrand, G. (2005): A stable P-heterocyclic carbene ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,44:(11): 1700-1703.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
Rozhenko, 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.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027
Eisfeld, W. (2004): Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN) JOURNAL OF CHEMICAL PHYSICS,120:(13): 6056-6063.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
Neumann, S.; Eisfeld, W.; Sobolewski, A.; Domcke, W. (2004): Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model PHYSICAL CHEMISTRY CHEMICAL PHYSICS,6:(23): 5297-5303.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Bielefelder E-Dissertation | PUB-ID: 2305962
Tönsing, T. (2004): Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels. Bielefeld (Germany): Bielefeld University.
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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.
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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.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi, P.; Mix, A.; Rummel, B.; Schoeller, W.; Neumann, B.; Stammler, H. - G. (2004): The (Me5C5)Si+ cation: A stable derivative of HSi+ SCIENCE,305:(5685): 849-851.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko, 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.
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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.
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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.
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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.
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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.; 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.
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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.
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.
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.
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.
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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.
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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.
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.
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008
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.
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.
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.; 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.
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.
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.
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.
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.
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.
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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.
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.
PUB | DOI | WoS
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827
Grigoleit, S. (2002): 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.; 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.
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.
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.
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819
Schiffels, P. (2002): 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.; 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.
PUB | DOI
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe, U. (2002): Quantum Molecular Dynamics with Wave Packets. In: Grotendorst J.; Marx D.; Muramatsu A. (Hrsg.): NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. Jülich: NIC. (10). S. 361.
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.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen, C. K. G.; Nieger, M.; Schoeller, W.; Zenneck, U.; 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:(8-9): 2015-2015.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab, M.; Sundermann, A.; Schick, G.; Nieger, M.; Schoeller, W.; 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:(8-9): 2153-2154.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu, A.; Gornitzka, H.; Schoeller, W.; Bourissou, D.; Bertrand, G. (2002): A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,(8): 1953-1956.
PUB | DOI | WoS
 

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