Exact property estimation from diffusion Monte Carlo with minimal stochastic reconfiguration /

Our objective is to develop a diffusion Monte Carlo (DMC) algorithm to estimate the exact expectation values, ($o|^|^o), of multiplicative operators, such as polarizabilities and high-order hyperpolarizabilities, for isolated atoms and molecules. The existing forward-walking pure diffusion Monte Carlo (FW-PDMC) algorithm which attempts this has a serious bias. On the other hand, the DMC algorithm with minimal stochastic reconfiguration provides unbiased estimates of the energies, but the expectation values ($o|^|^) are contaminated by ^, an user specified, approximate wave function, when A does not commute with the Hamiltonian. We modified the latter algorithm to obtain the exact expectation values for these operators, while at the same time eliminating the bias. To compare the efficiency of FW-PDMC and the modified DMC algorithms we calculated simple properties of the H atom, such as various functions of coordinates and polarizabilities. Using three non-exact wave functions, one of moderate quality and the others very crude, in each case the results are within statistical error of the exact values.

Intellectual property rights and the campaign for access to essential medicines : the advocacy role assumed by Médecins Sans Frontières

Non-governmental organizations and transnational networks have been increasingly successful a t gaining influence within issue areas traditionally controlled by the state. In many instances, non-state actors have been instrumental in forcing issues onto the global agenda, have aided in the development or transformation of global regimes, and have participated in securing state compliance for the adoption of new international norms. This paper argues that, consistent with social constructivist theory, ideas are important in influencing state preferences and change may be possible when certain factors are present. I f non-state actors can influence states, it is meaningful to understand how this happens. This paper focuses on a campaign led by Medecins Sans Frontieres that began in the late 1990s to acquire affordable medicines for patients in developing states that could not afford patented drugs. The campaign reached a measure of success in that member states of the World Trade Organization re-negotiated contested terms and meanings within the trade agreement for intellectual property rights and allowed concessions that would benefit lower income states. What factors contributed to the success of the campaign? And what were the most important factors - the issue, the actors or the mechanisms used?

Welland Canal survey of the property of Jacob I. Ball in 1826

A detailed description of land purchased by the Welland Canal Company from Jacob I. Ball for the construction of the first Welland Canal. Noteable features include; line between Ker and Shaver properties, canal, road. Surveyor notes are seen in pencil on the map.

New Building Blocks for Dual-Property Molecule-Based Magnets

Two classes of compounds have been prepared and characterized as building blocks for chiral magnets and ferromagnetic conductors. In the fIrst project, the organic framework of a pentadentate, (N302) macro cycle has been synthetically modifIed to introduce phenyl substituents into its organic framework and the synthesis of four new [Fe(In(N302)(CN)2] complexes (I) - (IV) is presented. [Molecular diagram availble in pdf] This work represents the fIrst structural and magnetic studies of a family of spin crossover macrocycles that comprise of both structural and stereo-isomers. Magnetic susceptibility and Mossbauer data for the R,R-complex (I) is consistent with both a thermal and a light induced spin crossover transition. The X-ray data supports a change in geometry accompanying the thermal spin transition, from a high spin (HS) 7 -coordinate complex at room temperature to a low spin (LS) 5-coordinate complex at 100 K. The crystal structure ofthe racemic complex (III) reveals a HS, 7-coordinate complex at 200 K that undergoes no signifIcant structural changes on cooling. In contrast, the magnetic - susceptibility and Mossbauer data collected on a powder sample of the racemic complex are consistent with a LS complex. Finally, the meso complex (IV) was prepared and its structure and magnetic properties are consistent with a 5-coordinate LS complex that remains low spin, but undergoes conformational changes on cooling in solution. The chiral [Fe(H)(N302)(CN)2] macro cycle (I), together with its Mn(H) and Fe(H) derivatives have also been exploited as building blocks for the self-assembly of chiral magnets. In the second project, a synthetic route for the preparation of tetrathiafulvalene (TTF) donors covalently attached to a diisopropyl verdazyl radical via a cross conjugated pyridyl linker IS presented. Following this strategy, four new TTF-py- (diisopropyl)verdazyl radicals have been prepared and characterized (V) - (VIII) . [Molecular diagram available in pdf] The first (2:1) charge transfer complex ofa TTF-py-(diisopropyl)verdazyl radical donor and a TCNQ acceptor has been prepared and structurally characterized. The crystal packing shows that the donor and acceptor molecules are organized in a mixed stacking arrangement consistent with its insulating behaviour. EPR and magnetic susceptibility data support intramolecular ferromagnetic interactions between the TTF and the verdazyl radicals and antiferromagnetic interactions between TTF donors within a stack. In an attempt to increase the intramolecular exchange interaction between the two radicals, a TTF-x-(diisopropyl)verdazyl radical (IX) was prepared, where the two radicals are connected ia a conjugated divinylene linker. The neutral radical donors stack in a more favourable head-to-head arrangement but the bulky isopropyl groups prevent the donor radicals from stacking close enough together to facilitate good orbital overlap. [Molecular diagram available in pdf].

The neoliberalization of street vending policy in Lima, Peru: the politics of citizenship. property and public space in the production of a new urban marginality

Neoliberalism is having a significant and global impact on political, social and economic life across spaces. This work illustrates how neoliberalism is attempting to change the ways in which the urban poor - particularly those that participate in street vending - use urban spaces in Lima, Peru. Using municipal policies, newspaper articles and local academic texts I argue that there is a changing marginality in Lima that is being experienced by street vendors, and currently in los canas of Lima. In particular, I discuss formalization, a neoliberal strategy in street vending policy, which is used with eradication and social assistance strategies in attempts to re-regulate street vendors.

Property Tax Assessment - Niagara Township No. 179

A tax assessment of property no. 179 for Mr. Theodore Field or Mr. George Field. The total reads 546 and is dated October 25, 1886. Handwritten is "paid" with signature of J.Y.E. Cairns (collector).

Property Lost, Captured, or Destroyed by the Enemy 1812-14 (1824)

Government report in congress discussing property lost, captured, or destroyed by the British during the War of 1812.

Payment for Property - War of 1812-14 (1824)

Government report in congress discussing payment for property during the War of 1812.

Description of Mr. Samuel DeVeaux Woodruff's property on Ontario Street

Handwritten description of Mr. Samuel DeVeaux Woodruff’s property on Ontario Street which was sent by E. Gardiner to the Railway Company. This is a 1 page handwritten document. The land consisted of parts of Lots 20 and 21 in the 5th Concession of Grantham, June 26, 1901.

Calculations Regarding S.D. Woodruff's Property on Ontario Street

Calculations regarding S.D. Woodruff’s property on Ontario Street. 1 page of rough penciled calculations, n.d.

Description of Edward Dell’s property in Willoughby

Description of Edward Dell’s property in Willoughby which consists of part of Lot no.9. This includes a hand-drawn map and 1 ½ page handwritten description. The edges of this document are slightly burned. This does not affect the text, n.d.

Notice of sale regarding the late Ezekiel Cudney’s property including the dwelling, barn and fruit trees

Notice of sale regarding the late Ezekiel Cudney’s property including the dwelling, barn and fruit trees. The land contains 39 acres of parts of Lots 9 and 10 on the Welland River in the Township of Willoughby. The notice states that you must apply to S.D. Woodruff of St. Catharines. This is handwritten on a small piece of paper, Dec. 5, 1892.

List of instruments which are the property of Port Dalhousie and Thorold Railway in the possession of F. Laler

List of instruments which are the property of Port Dalhousie and Thorold Railway in the possession of F. Laler. This document is signed by S.D. Woodruff, Dec. 4, 1856.

Memorandum of S.D. Woodruff’s property on Ontario Street

Memorandum (1 page, handwritten) of S.D. Woodruff’s property on Ontario Street, Jul. 25, 1901.

Letter of agreement to Welland D. Woodruff to pay Hamilton K. Woodruff $27, 500 for the property known as DeVeaux Hall

Letter of agreement to Welland D. Woodruff to pay Hamilton K. Woodruff $27, 500 for the property known as DeVeaux Hall.