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401 Publikationen

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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
R. Rodik, et al., “Calix[4]arenequinazolinones. Synthesis and structure”, TETRAHEDRON, vol. 63, 2007, pp. 11451-11457.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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: 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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 (Germany): Bielefeld University, 2006.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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: 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.
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, 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.
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, vol. 123, 2005, pp. 124706.
PUB | DOI | WoS | PubMed | Europe PMC
 

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