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401 Publikationen

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.
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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.
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.
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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: 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.
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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.
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.
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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.
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.
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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.
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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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.
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, vol. 120, 2004, pp. 6056-6063.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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 (Germany): Bielefeld University, 2004.
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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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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, vol. 121, 2004, pp. 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, vol. 43, 2004, pp. 2585-2589.
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