Goddard, William A., III

Advisor — 152 thesises

• Carhart, Raymond Edgar — A Detailed Theoretical Study of the Difluoromethane Molecule (1973, Dissertation (Ph.D.))
• Zamanakos, Georgios — A Fast and Accurate Analytical Method for the Computation of Solvent Effects in Molecular Simulations (2002, Dissertation (Ph.D.))
• Surratt, Grover Timothy — A Generalized Valence Bond Description of Vacancy and Impurity States in Diamond and Silicon (1976, Dissertation (Ph.D.))
• Olafson, Barry Duane — A Molecular Description of Oxygen Binding to Hemoglobin (1979, Dissertation (Ph.D.))
• Kekenes-Huskey, Peter Michael — A Monte Carlo-Based Torsion Construction Algorithm for Ligand Design (2009, Dissertation (Ph.D.))
• Miller, Ann Elizabeth — Ab initio calculations in heterogeneous and homogeneous catalysis : I. Methanol to gasoline with ZSM-5. II. Carbonyl ligand effects on metal-metal bonds (1993, Dissertation (Ph.D.))
• Matsuda, Yuki — Ab Initio Quantum Mechanical Studies in Electronic and Structural Properties of Carbon Nanotubes and Silicon Nanowires (2009, Dissertation (Ph.D.))
• Harding, Lawrence Brook — Ab Initio Studies of Excited States and Reactions of Organic Molecules (1979, Dissertation (Ph.D.))
• Gerdy, James Joseph — Accurate Interatomic Potentials for Simulations (1996, Dissertation (Ph.D.))
• Wiencko, Heather L. — Adrenergic Receptors: Model Systems for Investigation of GPCR Structure and Function (2009, Dissertation (Ph.D.))
• Perry, Jason Kendrick — Alkane activation by first, second, and third row transition metal ions : organometallic chemistry in the gas plate (1994, Dissertation (Ph.D.))
• Su, Julius Tsu-li — An Electron Force Field for Simulating Large Scale Excited Electron Dynamics (2007, Dissertation (Ph.D.))
• Winniczek, Jaroslaw W. — Anisotropic Interaction Potentials between Helium and Linear Molecules from Crossed Beam Experiments (1985, Dissertation (Ph.D.))
• Zhang, Qingsong — Atomistic Simulation of Barium Titanate (2005, Dissertation (Ph.D.))
• Li, Youyong — Atomistic Simulation of Macromolecules (2005, Dissertation (Ph.D.))
• An, Qi — Atomistic Simulations of Material Properties under Extreme Conditions (2012, Dissertation (Ph.D.))
• Lang, Gladys Hau-Wan — Auxiliary-field Monte Carlo methods for interacting fermions : application to the nuclear shell model (1993, Dissertation (Ph.D.))
• Mortola, Albert Patrick — Bonding in Transition Metal Compounds (1972, Dissertation (Ph.D.))
• Carlson, Matt Jeffrey — BUFF: A Biological Universal Forcefield Derived from Quantum Mechanics (2000, Dissertation (Ph.D.))
• Wight, Charles Albert — Chemical Applications of Infrared Laser Photochemistry (1982, Dissertation (Ph.D.))
• Liu, Fan — Classical Force Field Simulations of Biological Processes and Quantum Chemical Computations of Homogeneous Catalysts (2016, Dissertation (Ph.D.))
• Deng, Wei-Qiao — Computation Aided Design in Molecular Nanotechnology (2004, Dissertation (Ph.D.))
• Musgrave, Charles Bruce, III — Computational Approaches to Problems in Energy and Sustainability (2025, Dissertation (Ph.D.))
• Huang, Yufeng — Computational Heterogeneous Electrochemistry – From Quantum Mechanics to Machine Learning (2019, Dissertation (Ph.D.))
• Keith, John Andrew — Computational Insight into Homogeneous Organopalladium Catalysis (2008, Dissertation (Ph.D.))
• Brooks, Daniel James — Computational Investigation of Ionic Diffusion in Polymer Electrolytes for Lithium-Ion Batteries (2018, Dissertation (Ph.D.))
• Chen, Yalu — Computational Investigation of Nanoscale Electrocatalysts for Clean Energy Conversion (2021, Dissertation (Ph.D.))
• Johnson, Samantha Jo Iva — Computational Investigation of Small Molecule Catalysis by Cobalt, Rhodium, and Iridium Molecular Catalysts (2017, Dissertation (Ph.D.))
• Gonzalvo i Ulla, Marta — Computational Methods for Nucleic Acid Structure Prediction and G Protein-Coupled Receptor Mechanism Investigation (2025, Dissertation (Ph.D.))
• Kirkpatrick, Andrea — Computational Predictions of G Protein-Coupled Receptor Structures and Binding Sites (2015, Dissertation (Ph.D.))
• Nielsen, Robert J. — Computational Strategy in Catalyst Design (2005, Dissertation (Ph.D.))
• Kua, Jeremy Soo Pin — Computational Studies of Heterogeneous and Homogeneous Catalysis by Late Transition Metals (2001, Dissertation (Ph.D.))
• Heo, Jiyoung — Computational Studies of Orphan G Protein-Coupled Receptors (2007, Dissertation (Ph.D.))
• Niemer, Rachel K. — Computational Studies of the Structure and Function of Two Lipid-Activated G Protein-Coupled Receptors (2007, Dissertation (Ph.D.))
• Bierwagen, Erik Paul — Computational Studies of Ziegler-Natta Catalysis and Concurrent Resonance Computations (1995, Dissertation (Ph.D.))
• Li, Mo — Crystal to Glass Transition and its Relation to Melting (1994, Dissertation (Ph.D.))
• Griffith, Adam Reid — DarwinDock and GAG-Dock: Methods and Applications for Small Molecule Docking (2017, Dissertation (Ph.D.))
• Yu, Ted H. — Degradations and Improvements in PEM Fuel Cell Materials: A Computational Study (2012, Dissertation (Ph.D.))
• Mendoza-Cortes, Jose Luis — Design of Molecules and Materials for Applications in Clean Energy, Catalysis and Molecular Machines Through Quantum Mechanics, Molecular Dynamics and Monte Carlo Simulations (2012, Dissertation (Ph.D.))
• Korol, Roman — Development and Applications of Imaginary Time Path Integral Methods (2024, Dissertation (Ph.D.))
• Fisher, Daniel Ross — Development and Applications of Quantum Monte Carlo (2010, Dissertation (Ph.D.))
• Muller, Richard P. — Development and implementation of ab initio methods for application to large molecules (1994, Dissertation (Ph.D.))
• Hall, Spencer Eugene — Development of a Structure Prediction Method for G-Protein Coupled Receptors (2005, Dissertation (Ph.D.))
• Melnik, M. Susan — Diamond surfaces : interactions with hydrogen and halogens (1997, Dissertation (Ph.D.))
• Iotov, Mihail S. — Diffusion in Amorphous Media (1998, Dissertation (Ph.D.))
• Tanrikulu, Ismet Çag˘ler — Discovery of Aminoacyl-tRNA Synthetase Mutants for the Incorporation of Non Canonical Amino Acids into Proteins (2009, Dissertation (Ph.D.))
• Han, Si-ping — DNA Directed Self-Assembly of Carbon Nanotube Structures (2011, Dissertation (Ph.D.))
• Mathiowetz, Alan Martin — Dynamic and Stochastic Protein Simulations: from Peptides to Viruses (1993, Dissertation (Ph.D.))
• Smith, David Charles — Electronic Structure and Photochemical Reactivity of Binuclear Metal Complexes (1989, Dissertation (Ph.D.))
• Rianda, Ronald — Electronic Transitions of Molecules by Electron Impact and Multiphoton Ionization Spectroscopy (1982, Dissertation (Ph.D.))
• Hunt, William James — Electronic Wavefunctions for Small Molecules (1972, Dissertation (Ph.D.))
• Montgomery, Wren Bowlan — Equation of State for Polymethylmethacrylate (PMMA) (2000, Senior thesis (Major))
• Duan, Daniel C. — Evidence for a Stereospecific 1,2-Elimination Reaction in a 1,1-Diazene. Synthesis and Decomposition of [N-Phenyl-(Threo-(and Erythro)-2-Deuterio-1-Methylpropl)Amino]Nitrene (1983, Dissertation (Ph.D.))
• Schilling, Jerald Bruce — Experimental and Theoretical Aspects of Hydrocarbon Activation by Transition Metal Ions in the Gas Phase (1987, Dissertation (Ph.D.))
• Holden, Peter James — Extension Theorems for Functions of Vanishing Mean Oscillation (1987, Dissertation (Ph.D.))
• Carter, Emily Ann — Finesse in Quantum Chemistry: Accurate Energetics Relevant for Reaction Mechanisms (1987, Dissertation (Ph.D.))
• Xiao, Hai — First Principles Based Multiparadigm Modeling of Electronic Structures and Dynamics (2015, Dissertation (Ph.D.))
• Wang, Guofeng — First Principles Based Multiscale Modeling of Single Crystal Plasticity: Application to BCC Tantalum (2002, Dissertation (Ph.D.))
• Hua, Xinlei — First principles simulations : development of new density functionals and pseudopotentials and formation mechanism of fullerenes (1996, Dissertation (Ph.D.))
• Tsai, Bao-Liang — First principles studies of semiconductor epitaxial growth (1997, Dissertation (Ph.D.))
• Liu, Wei-Guang — First-Principle Studies of the Initiation Mechanism of Energetic Materials (2014, Dissertation (Ph.D.))
• Dong, Sijia S. — First-Principles-Based Simulations for G Protein-Coupled Receptor Activation and for Large-Scale Nonadiabatic Electron Dynamics (2017, Dissertation (Ph.D.))
• Qian, Jin — From Quantum Mechanics to Experimental Observables: Computational Investigations of Energy-Related Heterogeneous Catalysts (2019, Dissertation (Ph.D.))
• Irikura, Karl Kensuke Mason — Gas-Phase Chemistry of Organotransition Metal Ions (1991, Dissertation (Ph.D.))
• McClurg, Richard Beatty — Homogeneous nucleation theory (1997, Dissertation (Ph.D.))
• Melius, Carl Frederick — I. A Theoretical Investigation of the Charge Transfer Process in Alkali-Atom Alkali-Ion Collisions. II. Ab Initio Effective Potentials for Use in Molecular Calculations (1973, Dissertation (Ph.D.))
• Kahn, Luis Ricardo — I. Ab-Initio Effective Potentials for Use in Molecular Calculations. II. The Sternheimer Correction, Perturbation Theory and Approximate Wavefunctions. III. The Theoretical Determination of the Li₂ B¹Πu Potential Energy Curve (1972, Dissertation (Ph.D.))
• Guo, Yuejin — I. Molecular simulations of buckyball fullerenes. II. Quantum chemistry studies on high-T_c superconductors. (1992, Dissertation (Ph.D.))
• Blint, Richard Joseph — I. Orbital Interpretation and Properties of the X¹Σ⁺, a³∏, A¹∏ and ³Σ⁺ States of BH. II. Gas Phase Reactions of Fluoromethyl Cations with Ethylene and Benzene (1972, Dissertation (Ph.D.))
• Guberman, Steven Lawrence — I. Projected G1 wavefunctions for He₂. II. Localized wavefunctions for H₂O, OH, and O (1973, Dissertation (Ph.D.))
• Ford, William Chastang — I. Quantal Effects in Biochemical Cooperativity and a Proposed Mechanism for the Differentiation of Calcium Signaling in Synaptic Plasticity. II. Evolutionary Algorithms for the Optimization of Methods in Computational Chemistry (2012, Dissertation (Ph.D.))
• Wadt, Willard Rogers — I. The Electronic Structure of the Criegee Intermediate. II. The Electronic Structure of Pyrazine. III. Approximate Integral Methods and Correlated Wavefunctions (1975, Dissertation (Ph.D.))
• Hay, Philip Jeffrey — I. The Generalized Valence Bond Theory of Electronic Structure. II. An Orbital Interpretation of Superexchange in Antiferromagnetic Insulators (1972, Dissertation (Ph.D.))
• Huestis, David Lee — I. The Projected GI Method and the Excited States of H₂. II. A Superposition Principle for Siegert Resonant States (1973, Dissertation (Ph.D.))
• Nascimento, Marco Antonio Chaer — I. Theoretical studies of photoionization. II. The electronic structure of linear polyenes (1978, Dissertation (Ph.D.))
• Berman, D. Wayne — I. Thermochemistry and Reaction Kinetics of Disolvated Protons by Ion Cyclotron Resonance Spectroscopy. II. Thermochemical Studies of Small Fluorocarbons by Photoionization Mass Spectrometry (1981, Dissertation (Ph.D.))
• Ladner, Robert Charles — Independent-Particle Potential-Energy Surfaces for Chemical Reactions (1972, Dissertation (Ph.D.))
• Naylor, Adel Marie — Insights on Enzymes and Polymers from Molecular Dynamics Simulations: Applications to Dihydrofolate Reductase Complexes and Starburst Dendrimers (1989, Dissertation (Ph.D.))
• Bobrowicz, Frank Wilhelm — Investigations of Spin-Eigenfunction Correlated Wavefunctions (1974, Dissertation (Ph.D.))
• Fu, Ross — Iridium and Rhodium Analogues of the Shilov Cycle Catalyst; and The Investigation and Applications of the Reduction-Coupled Oxo Activation (ROA) Mechanistic Motif towards Alkane Upgrading (2014, Dissertation (Ph.D.))
• Gao, Guanghua — Large Scale Molecular Simulations with Application to Polymers and Nano-Scale Materials (1998, Dissertation (Ph.D.))
• Cheng, Mu-Jeng — Mechanistic Insights into Alkane C-H Activation and Functionalization by Metal Oxide Surfaces and Organometallic Complexes (2012, Dissertation (Ph.D.))
• Lim, Kian-Tat — Mega-molecular dynamics on highly parallel computers : methods and applications (1995, Dissertation (Ph.D.))
• Kam, Victor Wai Tak — Methods in Computational Protein Design (2008, Dissertation (Ph.D.))
• Donnelly, Robert Edward — Modeling and visualizing surfaces (1992, Dissertation (Ph.D.))
• Qi, Yue — Molecular dynamics (MD) studies on phase transformation and deformation behaviors in FCC metals and alloys (2001, Dissertation (Ph.D.))
• Lee, Hyon-Jee — Molecular Dynamics Studies of Metallic Glasses (2003, Dissertation (Ph.D.))
• Musgrave, Charles Bruce — Molecular Mechanics and Ab Initio Simulations of Silicon (111) Surface Reconstructions, Semiconductors and Semiconductor Superlattices, H Abstraction for Nanotechnology, Polysilane, and Growth of CVD Diamond (1995, Dissertation (Ph.D.))
• Brameld, Kenneth A. — Molecular modeling of biological systems : from chitinase A to Z-DNA (1999, Dissertation (Ph.D.))
• Belmares, Michael Paul — Molecular Origins of the Thermophysical Properties of Polymers and Modeling of Polymer Permeation by Large Molecules (1998, Dissertation (Ph.D.))
• Wilson, Charles Woodrow, Jr. — Molecular Stability and the H₂ + D₂ → 2HD Four Center Exchange Reaction Surface (1970, Dissertation (Ph.D.))
• Solares, Santiago de Jesus — Multi-Scale Simulations of Single-Walled Carbon Nanotube Atomic Force Microscopy and Density Functional Theory Characterization of Functionalized and Non-Functionalized Silicon Surfaces (2006, Dissertation (Ph.D.))
• Kim, Hyungjun — Multiscale and Multiphysics Computational Frameworks for Nano- and Bio-Systems (2009, Dissertation (Ph.D.))
• Pascal, Tod Augustin — New Approaches to Accurate Predictions of Free Energies: From Proteins to Organic Nanostructures (2010, Dissertation (Ph.D.))
• McAdon, Mark Herbert — New Concepts of Metallic Bonding (1988, Dissertation (Ph.D.))
• Langlois, Jean-Marc — New methods for ab initio quantum mechanical calculations in molecular and crystalline systems (1994, Dissertation (Ph.D.))
• Kent, David Randall, IV — New Quantum Monte Carlo Algorithms to Efficiently Utilize Massively Parallel Computers (2003, Dissertation (Ph.D.))
• Keith, Jason M. — Palladium Mediated Activation of Molecular Oxygen (2008, Dissertation (Ph.D.))
• Kiang, Ching-Hwa — Physics and chemistry of advanced nanoscale materials : experiment, simulation, and theory (1995, Dissertation (Ph.D.))
• Coley, Terry Ronald — Prediction of scanning tunneling microscope images by computational quantum chemistry: chemical models and software design (1993, Dissertation (Ph.D.))
• Sharma, Shantanu — Prediction of Structure and Antagonist Binding Site in Human and Rodent Chemokine Receptor 1 (2005, Dissertation (Ph.D.))
• Trabanino, Rene Jouvanni — Prediction of Structure, Function, and Spectroscopic Properties of G-Protein-Coupled Receptors: Methods and Applications (2004, Dissertation (Ph.D.))
• Demiralp, Ersan — Prediction of structures and properties for organic superconductors (1996, Dissertation (Ph.D.))
• Park, Changmoon — Protein design and simulation. Part I. Protein design. Part II. Protein simulation (1993, Dissertation (Ph.D.))
• Plaxco, Kevin W. — Protein-DNA interactions : molecular modeling and energetics (1994, Dissertation (Ph.D.))
• Mishra, Himanshu — Proton Transfers at the Air-Water Interface (2013, Dissertation (Ph.D.))
• Faglioni, Francesco — Quantum chemical computations of heterogeneous selective oxidation, STM images, and multiple bond reactions (1998, Dissertation (Ph.D.))
• Tsai, Ho-Cheng — Quantum Mechanics Studies of Fuel Cell Catalysts and Proton Conducting Ceramics with Validation by Experiment (2015, Dissertation (Ph.D.))
• Anderson, Amos Gerald — Quantum Monte Carlo: Faster, More Reliable, and More Accurate (2010, Dissertation (Ph.D.))
• Feldmann, Michael Todd — Quantum Monte Carlo: Quest to Get Bigger, Faster, and Cheaper (2002, Dissertation (Ph.D.))
• Rico, Rudolph J. — Quantum-mechanical studies of vanadium oxides (1992, Master's thesis)
• Crowley, Jason Michael — Resolution of the Band Gap Prediction Problem for Materials Design (2016, Dissertation (Ph.D.))
• Scott, Caitlin Eileen — Role of Conformational Changes in G Protein-Coupled Receptor Activation (2014, Dissertation (Ph.D.))
• Debe, Derek Anthony — Shaving Levinthal with Occam's Razor: Understanding the Rate Limiting Step in Protein Folding (2001, Dissertation (Ph.D.))
• Karasawa, Naoki — Simulations of polymer crystals : new methods and applications (1992, Dissertation (Ph.D.))
• Bowman, Robert Clark, Jr. — Solid-State Proton Nuclear Magnetic Resonance Studies of Hydrogen Site Occupancies, Electronic Structure Properties, and Diffusion Behavior in Transition Metal Hydrides (1983, Dissertation (Ph.D.))
• Winkler, Jay Richmond — Spectroscopy and Photochemistry of Metal-Oxo Complexes (1984, Dissertation (Ph.D.))
• Vogelaar, Nancy Swick — Structural and Mechanistic Motifs in Membrane Proteins: The Three-Dimensional Modelling of Rhodopsin, Band 3, and the Nicotinic Acetylcholine Receptor (1989, Dissertation (Ph.D.))
• Peng, Joyce Yaochun — Structure and Function Prediction of Human Muscarinic Acetylcholine Receptor 1, Cation-π Studies, and Protein Design (2005, Dissertation (Ph.D.))
• Kalani, M. Yashar S. — Structure and Function Studies of the Human Dopamine Receptors (2004, Dissertation (Ph.D.))
• Cvicek, Vaclav — Structure Prediction of G-Protein Coupled Receptors (2015, Dissertation (Ph.D.))
• Zhang, Deqiang — Structure-Based Design of Mutant Proteins: I. Molecular Docking Studies of Amino Acid Binding to Wild-Type Aminoacyl-tRNA Synthetases. II. Structure-Based Design of Mutant Aminoacyl-tRNA Synthetases for Non-Natural Amino Acid Incorporation (2003, Dissertation (Ph.D.))
• Mueller, Jonathan Edward — Structures, Energetics and Reactions of Hydrocarbons on Nickel (2010, Dissertation (Ph.D.))
• Wang, Neng E. — Studies in dynamics (1995, Master's thesis)
• Szuromi, Phillip David — Studies of Hydrocarbon Reactions on Low-Index Iridium and Platinum Surfaces (1985, Dissertation (Ph.D.))
• Chen, Guanhua — Superconductivities of high-T_c materials and alkali compounds of Buckminsterfullerene (1992, Dissertation (Ph.D.))
• Sobrero, Aquiles Carlos — Surface Structure Determination by Low-Energy Electron Diffraction (2002, Dissertation (Ph.D.))
• McIntyre, Daniel Keith — Synthesis and Characterization of 1,1-Di-Tert-Butyldiazene (1983, Dissertation (Ph.D.))
• Lam, Yan Choi — Synthesis, Oxidation and Photophysics of Perfluoroborated Tetrakis(pyrophosphito)diplatinate (II) and Density Functional Theory (DFT) Study of Electrochemical CO2 Reduction by Mn Catalysts (2015, Dissertation (Ph.D.))
• O'Keefe, Patricia Marie — The Applications of the GI Method to Incorporation of Many-Body Effects in Metals; The Band Structure and Resolution of Several Anomalous Properties of Lithium Metal (1971, Dissertation (Ph.D.))
• Bray, Jenelle Kiara — The Development and Application of Computational Methods for the Prediction of G Protein-Coupled Receptor Structures (2010, Dissertation (Ph.D.))
• Bertsch, Ruth Ann — The early events of protein folding : Simulations of polyalanine folding into an alpha-helix (1998, Dissertation (Ph.D.))
• Takeuchi, Toshihiko — The Electronic Structure of Distorted Porphyins and Cobalt Schiff Base Derivatives as Novel Enzyme Inhibitors (1996, Dissertation (Ph.D.))
• Miller, Gregory Hale — The Equation of State and Petrogenesis of Komatiite (1990, Dissertation (Ph.D.))
• Dunning, Thomas Harold, Jr — The Excitation Operator Method and the Valence Excited States of Ethylene (1970, Dissertation (Ph.D.))
• Levin, George Benjamin — The Generalized Valence Bond Description of the Pi Electron States of Conjugated Molecules (1974, Dissertation (Ph.D.))
• Tahir-Kheli, Jamil — The infinite range Heisenberg model and high temperature superconductivity (1992, Dissertation (Ph.D.))
• Sha, Yao — The Mechanisms of the Fuel Cell Oxygen Reduction Reaction on Pt and Other 8-11 Column Metal Surfaces (2011, Dissertation (Ph.D.))
• Surratt, Grover Timothy — The Minimum Kinetic Energy Orbital and the Band Structure of Sodium (1971, Master's thesis)
• Theofanis, Patrick Lauren — The Quantum Electron Dynamics of Materials Subjected to Extreme Environments (2012, Dissertation (Ph.D.))
• Yocom, Kathryn Mary — The Synthesis and Characterization of Inorganic Redox Reagent-Modified Cytochromes C (1982, Dissertation (Ph.D.))
• Frank, Robert — Theoretical correlation of the geometry and magnetic hyperfine splittings of the methyl radical (1970, Master's thesis)
• Brusich, Mark John — Theoretical Insights into the Bonding in Thorium Organometallic Complexes: A Comparison with Group IV Transition Metal Chemistry (1988, Dissertation (Ph.D.))
• Kaye, Jack Alan — Theoretical Studies of Chemical Reaction Dynamics (1982, Dissertation (Ph.D.))
• Walch, Stephen Perry — Theoretical Studies of Chemisorption (1977, Dissertation (Ph.D.))
• Upton, Thomas Hallworth — Theoretical Studies of Chemisorption Processes on Nickel Surfaces (1980, Dissertation (Ph.D.))
• Davis, James Hubbard — Theoretical Studies of Organic Diradicals and the Thermal Rearrangement of Bicyclopropenyls (1977, Dissertation (Ph.D.))
• Redondo-Muiño, Antonio — Theoretical Studies of Silicon Surfaces Using Finite Clusters (1977, Dissertation (Ph.D.))
• Lu, Daqi — Theoretical Studies of the Nonlinear Optical Properties of Organic Materials (2000, Dissertation (Ph.D.))
• Gethers, Matthew Leroy, III — Therapeutic Opportunities and Approaches to Sequence Control for Nucleic Acids (2018, Dissertation (Ph.D.))
• Tong, Chinghang — Thermodynamic Modeling of Organic Aerosol (2008, Dissertation (Ph.D.))
• Brandow, Christopher Graham — Zirconocenes as Models for Homogeneous Ziegler-Natta Olefin Polymerization Catalysts (2001, Dissertation (Ph.D.))