849 resultados para Distributed Calculations
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Molecular mechanics calculations were done on tetrahedral phosphine oxide zinc complexes in simulated water, benzene and hexane phases using the DREIDING II force field in the BIOGRAF molecular modeling program. The SUN workstation computer (SUN_ 4c, with SPARK station 1 processor) was used for the calculations. Experimental structural information used in the parameterization was obtained from the September 1989 version of the Cambridge Structural Database. 2 Steric and solvation energies were calculated for complexes of the type ZnCl2 (RlO)2' The calculations were done with and without inclusion of electrostatic interactions. More reliable simulation results were obtained without inclusion of charges. In the simulated gas phase, the steric energies increase regularly with number of carbons in the alkyl group, whereas they go through a maximum when solvent shells are included in the calculation. Simulated distribution ratios vary with chain length and type of chain branching and the complexes are found to be more favourable for extraction by benzene than by hexane, in accord with experimental data. Also, in line with what would be expected for a favorable extraction, calculations without electrostatics predict that the complexes are better solvated by the organic solvents than by water.
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The one-electron reduced local energy function, t ~ , is introduced and has the property < tL)=(~>. It is suggested that the accuracy of SL reflects the local accuracy of an approximate wavefunction. We establish that <~~>~ <~2,> and present a bound formula, E~ , which is such that where Ew is Weinstein's lower bound formula to the ground state. The nature of the bound is not guaranteed but for sufficiently accurate wavefunctions it will yield a lower bound. ,-+ 1'S I I Applications to X LW Hz. and ne are presented.
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Calculations regarding S.D. Woodruff’s property on Ontario Street. 1 page of rough penciled calculations, n.d.
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Calculations regarding quantities needed for cutting and ditching (1 page, handwritten), March 19, 1884.
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Page of scribbled notes and calculations, 1855.
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Sketch of the bridge over Hurst’s Point and calculations about the bridge over the pond at Allenburgh, n.d.
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Calculations regarding the bridge crossing Chippawa (1 page, penciled calculations), n.d.
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Calculations on a piece of “Long Point, Head Quarters” stationary with the “Long Point Company, Canada” seal. There are land calculations on this sheet, n.d.
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Chart of calculations regarding quarrying, cutting, transportation and cement, n.d.
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Note (1 page, handwritten) with calculations regarding payments for gas and other items.
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Tesis (Maestría en Ciencias con Orientación en Matemáticas) UANL, 2013.
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Thèse numérisée par la Division de la gestion de documents et des archives de l'Université de Montréal