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Results: 1-25/39
Authors:
Cremer, D
Wu, AA
Kraka, E
Citation: D. Cremer et al., The mechanism of the reaction FH+H2C=CH2 -> H3C-CFH2. Investigation of hidden intermediates with the unified reaction valley approach, PHYS CHEM P, 3(5), 2001, pp. 674-687
Authors:
He, Y
He, Z
Cremer, D
Citation: Y. He et al., Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the mosteffective triple-excitation method?, THEOR CH AC, 105(3), 2001, pp. 182-196
Authors:
Kraka, E
He, Y
Cremer, D
Citation: E. Kraka et al., Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry, J PHYS CH A, 105(13), 2001, pp. 3269-3276
Authors:
Cremer, D
Zimmer, C
Citation: D. Cremer et C. Zimmer, Improved modelling of external networks in operation and operational planning of interconnected power systems, ELECTRI ENG, 83(5-6), 2001, pp. 291-296
Authors:
Kraka, E
Cremer, D
Citation: E. Kraka et D. Cremer, The para-didehydropyridine, para-didehydropyridinium, and related biradicals - A contribution to the chemistry of enediyne antitumor drugs, J COMPUT CH, 22(2), 2001, pp. 216-229
Authors:
Cremer, D
Citation: D. Cremer, Density functional theory: coverage of dynamic and non-dynamic electron correlation effects, MOLEC PHYS, 99(23), 2001, pp. 1899-1940
Authors:
Grafenstein, J
Cremer, D
Citation: J. Grafenstein et D. Cremer, On the diagnostic value of (S)over-cap(2) in Kohn-Sham density functional theory, MOLEC PHYS, 99(11), 2001, pp. 981-989
Authors:
Cremer, D
Kraka, E
He, Y
Citation: D. Cremer et al., Exact geometries from quantum chemical calculations, J MOL STRUC, 567, 2001, pp. 275-293
Authors:
Christen, D
Coudert, LH
Larsson, JA
Cremer, D
Citation: D. Christen et al., The rotational-torsional spectrum of the g ' Gg conformer of ethylene glycol: Elucidation of an unusual tunneling path, J MOL SPECT, 205(2), 2001, pp. 185-196
Authors:
Tarakeshwar, P
Kim, KS
Kraka, E
Cremer, D
Citation: P. Tarakeshwar et al., Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions, J CHEM PHYS, 115(13), 2001, pp. 6018-6029
Authors:
Crawford, TD
Kraka, E
Stanton, JF
Cremer, D
Citation: Td. Crawford et al., Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry, J CHEM PHYS, 114(24), 2001, pp. 10638-10650
Authors:
Kraka, E
Anglada, J
Hjerpe, A
Filatov, M
Cremer, D
Citation: E. Kraka et al., m-benzyne and bicyclo[3.1.0]hexatriene - which isomer is more stable? - a quantum chemical investigation, CHEM P LETT, 348(1-2), 2001, pp. 115-125
Authors:
Cremer, D
Kraka, E
Crehuet, R
Anglada, J
Grafenstein, J
Citation: D. Cremer et al., The ozone-acetylene reaction: concerted or non-concerted reaction mechanism? A quantum chemical investigation, CHEM P LETT, 347(1-3), 2001, pp. 268-276
Authors:
Cremer, D
Kraka, E
Sosa, C
Citation: D. Cremer et al., First evidence for the production of OH radicals by carbonyl oxides in solution phase - A DFT investigation, CHEM P LETT, 337(1-3), 2001, pp. 199-208
Authors:
Cremer, D
Crehuet, R
Anglada, J
Citation: D. Cremer et al., The ozonolysis of acetylene - A quantum chemical investigation, J AM CHEM S, 123(25), 2001, pp. 6127-6141
Authors:
Sander, W
Block, K
Kappert, W
Kirschfeld, A
Muthusamy, S
Schroeder, K
Sosa, CP
Kraka, E
Cremer, D
Citation: W. Sander et al., Dimesitylketone O-oxide: Spectroscopic characterization, conformation, andreaction modes: OH formation and OH capture, J AM CHEM S, 123(11), 2001, pp. 2618-2627
Authors:
Cremer, D
Wu, AN
Larsson, A
Kraka, E
Citation: D. Cremer et al., Some thoughts about bond energies, bond lengths, and force constants, J MOL MODEL, 6(4), 2000, pp. 396-412
Authors:
Grafenstein, J
Cremer, D
Citation: J. Grafenstein et D. Cremer, Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals, PHYS CHEM P, 2(10), 2000, pp. 2091-2103
Authors:
He, Y
Cremer, D
Citation: Y. He et D. Cremer, Analysis of fourth-order Moller-Plesset limit energies: the importance of three-electron correlation effects, THEOR CH AC, 105(2), 2000, pp. 110-122
Authors:
He, Y
Cremer, D
Citation: Y. He et D. Cremer, Spin-projected coupled-cluster theory with single and double excitations, THEOR CH AC, 105(2), 2000, pp. 132-144
Authors:
Grafenstein, J
Hjerpe, AM
Kraka, E
Cremer, D
Citation: J. Grafenstein et al., An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density, J PHYS CH A, 104(8), 2000, pp. 1748-1761
Authors:
Gauss, J
Cremer, D
Stanton, JF
Citation: J. Gauss et al., The r(e) structure of cyclopropane, J PHYS CH A, 104(6), 2000, pp. 1319-1324
Authors:
He, Y
Cremer, D
Citation: Y. He et D. Cremer, Molecular geometries at sixth order Moller-Plesset perturbation theory. Atwhat order does MP theory give exact geometries?, J PHYS CH A, 104(32), 2000, pp. 7679-7688
Authors:
Wrobel, R
Sander, W
Cremer, D
Kraka, E
Citation: R. Wrobel et al., Photochemistry of butatriene - Spectroscopic evidence for the existence ofallenylcarbene, J PHYS CH A, 104(16), 2000, pp. 3819-3825
Authors:
Sander, W
Hubert, R
Kraka, E
Grafenstein, J
Cremer, D
Citation: W. Sander et al., 4-Oxo-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene - A highly electrophilic triplet carbene, CHEM-EUR J, 6(24), 2000, pp. 4567-4579