Properties of Reactive Oxygen Species by Quantum Monte Carlo

The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science. Nevertheless, the electronic structure of such species is a challenge for ab-initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as $N^3-N^4$, where $N$ is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles

The Determinants of On-Farm Renewable Energy Adoption

Agribusiness, Resource /Energy Economics and Policy,

Evaluating the Displacement Modes and Associated Risks of Stacked Log Structures

This thesis explores the displacement modes and causes of displacement, especially those associated with snow load, of historic stacked log structures at the Bar BC Ranch in Grand Teton National Park in preparation of a typology of displacement indicators and risk exposures that inform the development of a field survey to help building stewards monitor stacked log structures and aid in the creation of prioritized preservation plans

Design For The High School Experience

The purpose of this thesis is to allow teachers in high schools to have a resource for creative thinking to help aid their classrooms in design based education for their students. I started this journey with two questions: `How can I help educate others about the world of design?\u27 `How can I show other educators outside of the design field that design education is needed now more than ever?\u27 The first question was answered in part by me enrolling at RIT\u27s Industrial Design Program. At the end of my first year at RIT I was given the opportunity from the Industrial Design Graduate Program Director to teach a class of around 20-25 freshmen concerning issues pertaining to Industrial Design. I taught the class by focusing on contemporary issues, utilized multiple mediums, and discussing concepts that allowed students to manipulate, interact with, discuss, and relate to assignments like they never had before. The second lead me down a path that examined education - one that caused me to think about where design education is in society today and where it can more rightly fit in someone\u27s educational upbringing. I wanted to create a series of design-focused lessons for students in which teachers could implement easily into their classrooms, thus cross-pollinating their students education through the medium of design

Proposed Model Jury Instruction on Implicit Bias

Co-researched and authored with BC Psychology Professor Liane Young, our students, and other members of a Supreme Judicial Court Standing Committee, a proposed model jury instruction aimed at reducing implicit bias. The proposed instruction was adopted by the SJC and is now required in all civil and criminal jury trials in Massachusetts