Index Catalog // ScholarsArchive@OSU

Using Computational Methods to Elucidate Reaction Mechanisms for Copper Catalyzed Reactions

Creator:: Caspary, Katherine E.
Abstract:: In this report, two studies are presented that utilize computations to predict and elucidate the reaction mechanisms of two different copper catalyzed reactions. Each study provides insight into the various chemical transformations, as well as the how and why behind regioselectivity and isotopic selectivity. The importance of this research is...
Resource Type:: Masters Thesis
Full Text:: approved: ______________________________________________________ Paul Ha-Yeon Cheong In this

Unique Structural Properties and Motifs of Metal-Oxides from Solids to Clusters

Creator:: Malmberg, Christopher E.
Abstract:: In this dissertation, the structural properties, thermodynamics and defect behavior of amorphous metal oxides and polyoxometalates are studied. Amorphous metal oxides have many applications, most notably as a semiconducting material used as the active matrix of thin film transistors. Alas, the amorphous nature of these materials makes studying them rather...
Resource Type:: Dissertation
Full Text:: Abstract approved: ______________________________________________________ Paul Ha-Yeon Cheong

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
Full Text:: Organocatalysts through Computational Investigation. Abstract approved: Paul Ha-Yeon Cheong

Towards the Routine Computational Investigation of Complex Organocatalysis and Reaction Processes

Creator:: Ogba, O. Maduka
Abstract:: In this Dissertation, the mechanism and stereomechanics of complex organocatalysis and reaction processes are disclosed. The technologies and protocols currently being developed and utilized to efficiently investigate these systems using theory are highlighted. A detailed computational study of peptide-catalyzed acylations is disclosed. In particular, the magnitude of all possible non-bonding...
Resource Type:: Dissertation
Full Text:: : ______________________________________________________ Paul Ha-Yeon Cheong In this Dissertation, the mechanism and stereomechanics of complex

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
Full Text:: : ______________________________________________________ Paul Ha-Yeon Cheong My work has focused on using density functional theory to

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
Full Text:: . Abstract approved: ______________________________________________________ Paul Ha-Yeon Cheong My

Computational Investigation into the Mechanisms and Origins of Selectivity in Selected Organic and Organometallic Chemical Processes

Creator:: Harper, Jordan L.
Abstract:: Put generally, the work I have conducted in my time at Oregon State University has been to answer two questions. The first of these is “Why do I get this particular product from this particular chemical reaction?” and the second is “How do the reagents in this chemical reaction lead...
Resource Type:: Dissertation
Full Text:: synthesis and other experimental work for this project. Dr. Paul Ha- Yeon Cheong and Dr. Phil Ho Lee

Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation

Creator:: Mustard, Thomas J. L.
Abstract:: Automation of computational chemistry, while only an engineering feat, has the potential to accelerating computational research be removing all by the science. The work in this thesis mainly discusses fundamental understanding of complex chemical systems. What is not obvious are the numerous tasks necessary for this fundamental understanding. Under the...
Resource Type:: Dissertation
Full Text:: : ______________________________________________________ Paul Ha-Yeon Cheong Automation of computational chemistry, while only an engineering

Using Computational Studies to Characterize Aqueous Metal Clusters : From Spectroscopy to Stability

Creator:: Wills, Lindsay A.
Abstract:: In this dissertation, the spectroscopic properties and thermodynamic stability of a class of materials known as metal oxo and hydroxo clusters are studied. In aqueous solutions, many metals can aggregate into discrete clusters of metals bridged by oxo or hydroxo ligands. These clusters are of particular interest to us for...
Resource Type:: Dissertation
Full Text:: Paul Ha-Yeon Cheong In this dissertation, the spectroscopic properties and thermodynamic

C–H···O Non-Classical Hydrogen Bonding in the Stereomechanics of Organic Transformations: Theory and Recognition

Creator:: Johnston, Ryne C. and Cheong, Paul Ha-Yeon
Abstract:: This manuscript describes the role of non-classical hydrogen bonds (NCHBs), specifically C–H···O interactions, in modern synthetic organic transformations. Our goal is to point out the seminal examples where C–H···O interactions have been invoked as a key stereocontrolling element and to provide predictive value in recognizing future and/or potential C–H···O interactions...
Resource Type:: Article
Full Text:: Ryne C. Johnston, Paul Ha-Yeon Cheong* Received (in XXX, XXX) Xth XXXXXXXXX 20XX, Accepted Xth

ScholarsArchive@OSU

Using Computational Methods to Elucidate Reaction Mechanisms for Copper Catalyzed Reactions

Unique Structural Properties and Motifs of Metal-Oxides from Solids to Clusters

Rationalization and innovative design of asymmetric organocatalysts through computational investigation

Towards the Routine Computational Investigation of Complex Organocatalysis and Reaction Processes

Application of Density Functional Theory to Exploration of Reactions

Strategic Application of Computations to Diverse Chemical Systems

Computational Investigation into the Mechanisms and Origins of Selectivity in Selected Organic and Organometallic Chemical Processes

Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation

Using Computational Studies to Characterize Aqueous Metal Clusters : From Spectroscopy to Stability

C–H···O Non-Classical Hydrogen Bonding in the Stereomechanics of Organic Transformations: Theory and Recognition

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