Index Catalog // ScholarsArchive@OSU

Application of Density Functional Theory to Exploration of Reactions

Creator:: Feoktistova, Taisiia
Abstract:: My work has focused on using density functional theory to elucidate mechanisms of organocatalytic and transition metal catalyzed reactions by considering competing mechanisms. In each of the three presented studies computational investigation complemented experimental work by predicting stereoselectivity or revealing origins of stereo, regio, or chemoselectivity. A study on the...
Resource Type:: Dissertation

Rationalization and innovative design of asymmetric organocatalysts through computational investigation

Creator:: Johnston, Ryne Connell
Abstract:: My work on computing complex catalyzed organic transformations reveals that only a few subtle chemical factors, e.g. non-classical hydrogen bonding, (hyper)conjugation and steric effects, common across different catalyst manifolds are critical for catalysis and selectivity. Rational manipulation and exploitation of these factors has led to improved catalyst designs, which has...
Resource Type:: Dissertation

Strategic Application of Computations to Diverse Chemical Systems

Creator:: Brueckner, Alexander C.
Abstract:: My work has focused on streamlining the study of organic compound structure, properties, and reactions by 1) understanding and using available computational software, 2) developing software packages to facilitate data manipulation as well as augment public programs, and 3) applying public and in-house developed software to further the understanding of...
Resource Type:: Dissertation

Electrical conductivity and ultraviolet absorption spectra of high-purity potassium chloride single crystals

Creator:: Gruzensky, Paul Milnore
Resource Type:: Dissertation
Full Text:: . 'Jagner and Hantleman (72, p. 72) have applied this technique to Kai. At 600°C they found that the

Elucidating the Origins of Trends and Selectivities of Organic Reactions through Computations and Data Analysis Techniques

Creator:: Richardson, H. Camille
Abstract:: In this dissertation, a novel method for analyzing computed transition states (TS) for organic reactions is disclosed. It introduces the use of localization-delocalization matrices as parameters in a linear free energy relationship to determine the transition state interactions responsible for differences in energy between the major and minor TS in...
Resource Type:: Dissertation
Full Text:: , Y. Ding and Y.-X. Ding, Tetrahedron, 2008, 64, 10507. 23. J. Yan, Q. Li, J. A. Boutin, M. P. Renard

Towards the Perfect Marriage Between Theory and Experiments in Drug Discovery and Synthesis : Insights into Structure Determination of Complex Natural Products and Mechanistic Understandings of Lactam Synthesis

Creator:: Snyder, Kevin M.
Abstract:: In this report, three studies are presented that aid in the development of drug discovery and their synthesis. In each, the importance of the marriage between computations and experiments is highlighted. Continued efforts in this vein are essential for future efforts towards improving human health. The first case study investigated...
Resource Type:: Masters Thesis
Full Text:: over ten picoseconds (ps) from 0 to 300 Kelvin under constant volume and periodic-boundary conditions

Structure-property relationships of layered oxypnictides

Creator:: Muir, Sean W.
Abstract:: Investigating the structure-property relationships of solid state materials can help improve many of the materials we use each day in life. It can also lead to the discovery of materials with interesting and unforeseen properties. In this work the structure property relationships of newly discovered layered oxypnictide phases are presented...
Resource Type:: Dissertation

Innovative Bioanalytical Tools & Methods for Combinatorial Non-Coding RNA Analysis

Creator:: Zhang, Lulu
Abstract:: Recently researchers have discovered that groups of small non-coding RNAs (ncRNAs) play regulatory roles in gene expression and participate in various biological processes. For example, pathogenesis of many diseases, cell cycle regulation, and signaling pathways. Intracellular and live cell imaging of small ncRNA groups will reveal their relative expression levels...
Resource Type:: Dissertation
Full Text:: , 861. (4) Lal, A.; Navarro, F.; Maher, C. A.; Maliszewski, L. E.; Yan, N.; O’Day, E.; Chowdhury, D

Electrolyte Design: Improving Capacity and Structural Stability of Electrodes

Creator:: Xu, Yunkai
Abstract:: The grand plan of carbon neutralization and COP26 in Glasgow require a quick shift of energy sources from conventional fossil fuel to a more renewable substitute such as wind, or solar energy. However, the intermittency of those renewable energy sources does not meet the demand of the energy, which requires...
Resource Type:: Dissertation

Precursor Chemistry and Film Structure and Properties via Solution Deposition

Creator:: Huang, Yu
Abstract:: Chemistry of preparing dense film from solution deposition is explored with several cases in this thesis. Surface dense structure, conversion at melting point, and ion exchange in aqueous solution are the main topics covered here for the thin films of aluminum oxide phosphate and tin dioxide. Thin film density, optical...
Resource Type:: Dissertation
Full Text:: previous members in this group. Dr. Jeremy Anderson and Dr. Kai Jiang selflessly shared their insights of

ScholarsArchive@OSU

Application of Density Functional Theory to Exploration of Reactions

Rationalization and innovative design of asymmetric organocatalysts through computational investigation

Strategic Application of Computations to Diverse Chemical Systems

Electrical conductivity and ultraviolet absorption spectra of high-purity potassium chloride single crystals

Elucidating the Origins of Trends and Selectivities of Organic Reactions through Computations and Data Analysis Techniques

Towards the Perfect Marriage Between Theory and Experiments in Drug Discovery and Synthesis : Insights into Structure Determination of Complex Natural Products and Mechanistic Understandings of Lactam Synthesis

Structure-property relationships of layered oxypnictides

Innovative Bioanalytical Tools & Methods for Combinatorial Non-Coding RNA Analysis

Electrolyte Design: Improving Capacity and Structural Stability of Electrodes

Precursor Chemistry and Film Structure and Properties via Solution Deposition

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