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403 Publikationen

2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
V.V. Pirozhenko, et al., “Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 46, 2008, pp. 811-817.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
W. Eisfeld and J.S. Francisco, “Excited states and photodissociation of hydroxymethyl hydroperoxide”, JOURNAL OF CHEMICAL PHYSICS, vol. 128, 2008, pp. 174304.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
I. Stoll, et al., “New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State”, European Journal of Organic Chemistry, vol. 2008, 2008, pp. 5231-5238.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
R. Brodbeck, et al., “Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution”, JOURNAL OF PHYSICAL CHEMISTRY B, vol. 112, 2008, pp. 5153-5162.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
S. Faraji, et al., “Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3”, CHEMICAL PHYSICS, vol. 347, 2008, pp. 110-119.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
I. Stoll, et al., “Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines”, Tetrahedron, vol. 64, 2008, pp. 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, vol. 235, 2008, pp. 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, vol. 14, 2008, pp. 4711-4718.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
T. Schröder, et al., “A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits”, TETRAHEDRON LETTERS, vol. 49, 2008, pp. 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, vol. 128, 2008, pp. 064108.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
A. Viel, et al., “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”, Chemical Physics, vol. 347, 2008, pp. 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, vol. 128, 2008, pp. 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, vol. 127, 2007, : 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, vol. 111, 2007, pp. 10331-10337.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
A. Schmidt, et al., “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”, ORGANIC LETTERS, vol. 9, 2007, pp. 3515-3518.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
R. Rodik, et al., “Calix[4]arenequinazolinones. Synthesis and structure”, TETRAHEDRON, vol. 63, 2007, pp. 11451-11457.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
J. Vignolle, et al., “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, vol. 129, 2007, pp. 978-985.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
A.M. Mueller, et al., “Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 129, 2007, pp. 14240-14250.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
J. Zhou, et al., “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”, JOURNAL OF CHEMICAL PHYSICS, vol. 127, 2007, pp. 034304.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, vol. 221, 2007, pp. 171-213.
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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, vol. 441, 2007, pp. 7-15.
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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, vol. 126, 2007, pp. 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, vol. 126, 2007, pp. 024308.
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2006 | Bielefelder E-Dissertation | PUB-ID: 2302976 OA
R. Brodbeck, Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen, Bielefeld (Germany): Bielefeld University, 2006.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
S. Neumann, et al., “Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, 2006, pp. 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, vol. 110, 2006, pp. 3903-3910.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
A. Teslja, et al., “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, vol. 110, 2006, pp. 7826-7834.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
A. Viel, et al., “Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation”, Journal of Chemical Physics, vol. 124, 2006, pp. 214306.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
R. van Harrevelt, et al., “The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study”, Journal of Chemical Physics, vol. 124, 2006, pp. 026102.
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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, vol. 329, 2006, pp. 168-178.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
A. Hellman, et al., “Predicting catalysis: Understanding ammonia synthesis from first-principles calculations”, Journal of Physical Chemistry B, vol. 110, 2006, pp. 17719-17735.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599506
V. Lavallo, et al., “Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory”, SCIENCE, vol. 312, 2006, pp. 722-724.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598437
A. Althoff, et al., “The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry”, CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, 2006, pp. 5471-5480.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
A.B. Rozhenko, et al., “Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations”, Chemistry. A European Journal, vol. 12, 2006, pp. 8995-9000.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599117
V. Lavallo, et al., “CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 45, 2006, pp. 3488-3491.
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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, vol. 124, 2006, pp. 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, vol. 30, 2006, pp. 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, vol. 127, 2006, pp. 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, vol. 2005, 2005, pp. 2124-2130.
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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, vol. 7, 2005, pp. 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, vol. 7, 2005, pp. 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, vol. 7, 2005, pp. 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, vol. 122, 2005, pp. 204317.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
R. van Harrevelt, et al., “The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations”, Journal of Chemical Physics, vol. 122, 2005, pp. 234702.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Y. Canac, et al., “Persistent (amino)(silyl)carbenes”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 127, 2005, pp. 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, vol. 308, 2005, pp. 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, vol. 123, 2005, pp. 204114.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
T. Kato, et al., “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, vol. 44, 2005, pp. 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, vol. 114, 2005, pp. 380-386.
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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, vol. 123, 2005, pp. 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, vol. 690, 2005, pp. 6079-6088.
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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, vol. 123, 2005, pp. 124706.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
D. Martin, et al., “A stable P-heterocyclic carbene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 44, 2005, pp. 1700-1703.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
A.B. Rozhenko, et al., “Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory”, Journal of Molecular Structure: THEOCHEM, vol. 732, 2005, pp. 7-20.
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2004 | Bielefelder E-Dissertation | PUB-ID: 2305962 OA
T. Tönsing, Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels, Bielefeld (Germany): Bielefeld University, 2004.
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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, vol. 120, 2004, pp. 6056-6063.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
S. Neumann, et al., “Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, 2004, pp. 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, vol. 120, 2004, pp. 4603-4613.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
A. Viel, et al., “Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation”, JOURNAL OF CHEMICAL PHYSICS, vol. 120, 2004, pp. 11000-11010.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
U. Siemeling, et al., “Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one”, ORGANOMETALLICS, vol. 23, 2004, pp. 626-628.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
T.C. Scott, et al., “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, vol. 37, 2004, pp. 4451-4469.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
P. Jutzi, et al., “The (Me5C5)Si+ cation: A stable derivative of HSi+”, SCIENCE, vol. 305, 2004, pp. 849-851.
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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, vol. 74, 2004, pp. 500-514.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
T.C. Scott, et al., “Exchange energy for two-active-electron diatomic systems within the surface integral method”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, vol. 15, 2004, pp. 101-128.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
M. Letzel, et al., “Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 126, 2004, pp. 9669-9674.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
D. Scheschkewitz, et al., “alpha-bond stretching: A static approach for dynamic process”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 43, 2004, pp. 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, vol. 227, 2004, : 021-COMP.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
A. Dumitrescu, et al., “Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group”, INORGANIC CHEMISTRY, vol. 43, 2004, pp. 6546-6548.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
A. Rodriguez, et al., “Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 43, 2004, pp. 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, vol. 306, 2004, pp. 2227-2229.
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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, vol. 121, 2004, pp. 9207-9210.
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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, vol. 43, 2004, pp. 2585-2589.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
V. Lavallo, et al., “Synthesis, reactivity, and ligand properties of a stable alkyl carbene”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 126, 2004, pp. 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, vol. 6, 2004, pp. 5026-5030.
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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, vol. 121, 2004, pp. 5623-5628.
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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, vol. 121, 2004, pp. 3829-3835.
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2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
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 (Germany): Bielefeld University, 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, vol. 119, 2003, pp. 4682-4688.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
A. Viel, et al., “The sudden-polarization effect and its role in the ultrafast photochemistry of ethene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 42, 2003, pp. 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, vol. 229, 2003, pp. 75-94.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
W. Malisch, et al., “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, pp. 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
W. Schoeller, et al., “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, vol. 9, 2003, pp. 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, vol. 629, 2003, pp. 816-827.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
R.P. Krawczyk, et al., “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, vol. 119, 2003, pp. 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, vol. 119, 2003, pp. 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, vol. 118, 2003, pp. 8261-8267.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
E. Despagnet-Ayoub, et al., “(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 125, 2003, pp. 124-130.
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2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
S. Grigoleit, Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6, Bielefeld: Bielefeld University, 2002.
PUB | Dateien verfügbar
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
P. Schiffels, Quantum dynamics of triatomic molecules : a hyperspherical description, Bielefeld (Germany): Bielefeld University, 2002.
PUB | Datei
 
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, vol. 117, 2002, pp. 4635-4638.
PUB | DOI | WoS
 
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, vol. 117, 2002, pp. 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, vol. 99, 2002, pp. 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, vol. 116, 2002, pp. 2863-2869.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
T. Pott, et al., “Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions”, ORGANOMETALLICS, vol. 21, 2002, pp. 3169-3172.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
D. Scheschkewitz, et al., “Singlet diradicals: from transition states to crystalline compounds”, SCIENCE, vol. 295, 2002, pp. 1880-1881.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
E. Despagnet, et al., “Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 41, 2002, pp. 2835-2837.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
T. Kato, et al., “Synthesis and rearrangement of diphosphorus analogues of amidinium salts”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 124, 2002, pp. 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
U. Manthe, “Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems”, J. Theo. Comp. Chem., vol. 1, 2002, pp. 153.
PUB
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
U. Manthe, “Quantum Molecular Dynamics with Wave Packets”, NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s, G. J., M. D., and M. A., eds., vol. 10, Jülich: NIC, 2002, pp.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, vol. 13, 2002, pp. 233-255.
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