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21,962 Matching Results

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The Impact of Computational Methods on Transition Metal-containing Species (open access)

The Impact of Computational Methods on Transition Metal-containing Species

Quantum chemistry methodologies can be used to address a wide variety of chemical problems. Key to the success of quantum chemistry methodologies, however, is the selection of suitable methodologies for specific problems of interest, which often requires significant assessment. To gauge a number of methodologies, the utility of density functionals (BLYP, B97D, TPSS, M06L, PBE0, B3LYP, M06, and TPSSh) in predicting reaction energetics was examined for model studies of C-O bond activation of methoxyethane and methanol. These species provide excellent representative examples of lignin degradation via C-O bond cleavage. PBE0, which performed better than other considered DFT functionals, was used to investigate late 3d (Fe, Co, and Ni), 4d (Ru, Rh, and Pd), and 5d (Re, Os, and Ir) transition metal atom mediated Cβ -O bond activation of the β–O–4 linkage of lignin. Additionally, the impact of the choice of DFT functionals, basis sets, implicit solvation models, and layered quantum chemical methods (i.e., ONIOM, Our Own N-layered Integrated molecular Orbital and molecular Mechanics) was investigated for the prediction of pKa for a set of Ni-group metal hydrides (M = Ni, Pd, and Pt) in acetonitrile. These investigations have provided insight about the utility of a number of theoretical methods in …
Date: December 2015
Creator: Wang, Jiaqi (Physical chemistry researcher)
System: The UNT Digital Library
Anxiously Yours, (fe)mail: A Narrative Exploration of Anxiety, Empathy and Hope in Art Museum Education

Anxiously Yours, (fe)mail: A Narrative Exploration of Anxiety, Empathy and Hope in Art Museum Education

This research explores the relationship between narrative, empathy and anxiety in art museum education. The study begins from my personal experience with anxiety and is methodologically rooted in narrative inquiry and friendship as method. In this study, I propose a creative method of narrative postcard writing called (fe)mail – rooted in a feminist ethic of care that seeks to understand and empathize with the experience of others through correspondence. This research asks relevant questions about the future of art museum programming for mental illness and the act of writing (fe)mail as a reflective practice for academics and educators in the field of social science. In my narrative analysis of the program and the data, I also problematizes my role as researcher, educator and friend throughout the study by considering my own biases, expectations and personal educator agenda. The study is divided into two parts. The first comprises correspondence and analysis of (fe)mail between myself and my best friend/co-participant, Atleigh. In Part I, I conduct a narrative analysis of the (fe)mail data produced between us in order to answer the following questions: What qualities of (fe)mail will appear in the exchange? Can (fe)mail be used as a tool for self-care during …
Date: December 2021
Creator: Galuban, Beatriz Asfora
System: The UNT Digital Library