Beck eric v (7 Ergebnisse)
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Zustand: New. KlappentextrnrnThis thesis examines the ground and excited electronic states of the uranyl (UO22+) and uranate (UO42-) ions using Hartree-Fock self-consistent field (HF SCF), multi-configuration self-consistent field (MCSCF), and multi-reference.
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Zustand: New. KlappentextrnrnAn accurate and efficient hybrid Density Functional Theory (DFT) and Multireference Configuration Interaction (MRCI) model for computing electronic excitation energies in atoms and molecules was developed. The utility of a hybrid .
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Taschenbuch. Zustand: Neu. Neuware - This thesis examines the ground and excited electronic states of the uranyl (UO22+) and uranate (UO42-) ions using Hartree-Fock self-consistent field (HF SCF), multi-configuration self-consistent field (MCSCF), and multi-reference single and double excitation configuration interaction (MR-CIS…D) methods. The MR-CISD calculation included spin-orbit operators. Molecular geometries were obtained from self-consistent field (SCF), second-order perturbation theory (MP2), and density functional theory (DFT) geometry optimizations using the NWChem 4.01 massively parallel ab initio software package. COLUMBUS version 5.8.1 was used to perform in-depth analysis on the HF SCF, MCSCF, and MR-CISD potential energy surfaces. Excited state calculations for the uranyl ion were performed using both a large- and small core relativistic effective core potential (RECP) in order to calibrate the method. This calibration included comparison to previous theoretical and experimental work on the uranyl ion. Uranate excited states were performed using the small-core RECP as well as the methodology developed using the uranyl ion.
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Taschenbuch. Zustand: Neu. Neuware - An accurate and efficient hybrid Density Functional Theory (DFT) and Multireference Configuration Interaction (MRCI) model for computing electronic excitation energies in atoms and molecules was developed. The utility of a hybrid method becomes apparent when ground and excited states of large… molecules, clusters of molecules, or even moderately sized molecules containing heavy element atoms are desired. In the case of large systems of lighter elements, the hybrid method brings to bear the numerical efficiency of the DFT method in computing the electron-electron dynamic correlation, while including non-dynamical electronic correlation via the Configuration Interaction (CI) calculation. Substantial reductions in the size of the CI expansion necessary to obtain accurate spectroscopic results are possible in the hybrid method.
Maclean's - Canada's National Magazine, 15 June 1931 - "Pat" Burns Feature Article
Swanson, W.W.; Malloch, G.R.; Gresham, Burt; Wallace, W.Stewart; Hatch, Eric; Wynne, Anthony; Price, Elizabeth Bailey; Evans, Hubert; Beck, Frederic; Dingle, Captain; Campbell, Helen G.; Scott, F.L.deN.; Blue, A.W.
Verlag: The Maclean Publishing Company, Toronto, 1931
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Single Issue Magazine. Zustand: Fair. First Edition. 84 pages. Features: Nice mini-golf cover illustration; Heinz vinegar and olive oil colour ad inside front cover; Nice vintage full-page photo ad for Clark's Tomato Ketchup features grocer behind counter speaking with lady customer dressed in contemporary fashion; Miss Anne Mor…gan, daughter of the late J.Pierpont Morgan - discusses modern women - ad with photo of Miss Morgan as part of Pond's ad; Some Truths about Wheat - W.W. Swanson argues that there has been no "foolish overproduction of wheat"; Backstage at Ottawa; The Dark Road (fiction); Pigeons on Patrol - the story of the Royal Canadian Air Force pigeon service whose winged messengers have pulled many a pilot out of a tight hole; The Hyams Twins Case - Did the Hyams brothers kill Willie Wells in Toronto in 1893?; Barry's Clarissa (fiction); The Silver Scale (fiction); Patrick "Pat" Burns - One of the West's Dominant Business Figures; Bonds of Danger - the story of "Surge" the steelhead; Canadians in Hollywood - great article with five nice photos of stars Fifi Dorsay, Walter Huston, Fay Wray, Mary Pickford, Marie Dressler, and Norma Shearer (photo of Pauline Garon appears later); The Devil in the Jade - a strange tale of mysterious Burma; The Western Mennonites - a graphic description of life among a group of New Canadians now in the throes of the conflict between orthodoxy and modernism - with photos; Sir Oswald Mosley and his New Party cause stir in Britain; Nice full-page photo ad for Kraft cheese and Velveeta; Nice full-page ad for the Chrysler Eight De Luxe; Nice full-page illustrated ad for REO speed wagons and trucks; The Brome Lake Duck Farm of Knowlton, Quebec - article with photos; Nice full-page colour ad for Swift's bacon; Great colour full-page art deco ad for Calay soap; Full-page illustrated ad for Studebaker Trucks features a 2-ton model for $1125; Nice photo ad for Spud cigarettes features a pilot lighting up; Fashionable full-page ad for Penmans new silk hosiery; Excellent full-page colour ad for International Harvester commemorates the centennial of the McCormick reaper; Nice colour full-page ad for Keen's mustard; Woodward's "Gripe Water" ad; Excellent two-colour full-page ad for Dodge Trucks shows row of trucks backed up to loading gates; Nice full-page two-colour ad for the book Murder at Belly Butte; Humour; Nice full-page ad for the Graham Prosperity Six car; Lux soap ad features photos of Clara Bow, Nancy Carroll, June Collyer, Mary Brian, Lillian Roth, and William Powell; Hot weather supper dishes - recipes; Nuce full-page ad for the new Chevrolet Convertible Cabriolet; Outdoor furniture; Colour ad for Parker pens on back cover. Unmarked. Somewhat above-average wear and soiling. A worthy vintage copy of this excellent issue. Sambrook, Russell: Cover Art; Grassick, C.A.; Shreve, Carl; Dinsmore, E.J.; Chambers, W.V.; Summers, Dudley Gloyne; Sellen, H.E.M.; McCrea, H.W. (illustrator).
