Browse by Advisor

2025

Musgrave, Charles Bruce, III (2025) Computational Approaches to Problems in Energy and Sustainability. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/hnc1-je90. https://resolver.caltech.edu/CaltechTHESIS:07092024-152839479

2024

Korol, Roman (2024) Development and Applications of Imaginary Time Path Integral Methods. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/jy10-rf87. https://resolver.caltech.edu/CaltechTHESIS:08212023-205141057

2021

Chen, Yalu (2021) Computational Investigation of Nanoscale Electrocatalysts for Clean Energy Conversion. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/tgw8-c485. https://resolver.caltech.edu/CaltechTHESIS:12152020-221422639

2019

Huang, Yufeng (2019) Computational Heterogeneous Electrochemistry – From Quantum Mechanics to Machine Learning. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/MCGV-Y790. https://resolver.caltech.edu/CaltechTHESIS:12232018-185711169

Qian, Jin (2019) From Quantum Mechanics to Experimental Observables: Computational Investigations of Energy-Related Heterogeneous Catalysts. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/SPEJ-5X35. https://resolver.caltech.edu/CaltechTHESIS:12072018-215548214

2018

Brooks, Daniel James (2018) Computational Investigation of Ionic Diffusion in Polymer Electrolytes for Lithium-Ion Batteries. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/ZE9T-V407. https://resolver.caltech.edu/CaltechTHESIS:06012018-042437640

Gethers, Matthew Leroy, III (2018) Therapeutic Opportunities and Approaches to Sequence Control for Nucleic Acids. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/WE1E-EZ49. https://resolver.caltech.edu/CaltechTHESIS:06012018-190621868

2017

Dong, Sijia S. (2017) First-Principles-Based Simulations for G Protein-Coupled Receptor Activation and for Large-Scale Nonadiabatic Electron Dynamics. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z98C9T8D. https://resolver.caltech.edu/CaltechTHESIS:01032017-003321706

Griffith, Adam Reid (2017) DarwinDock and GAG-Dock: Methods and Applications for Small Molecule Docking. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z91Z42GS. https://resolver.caltech.edu/CaltechTHESIS:06122017-230026717

Johnson, Samantha Jo Iva (2017) Computational Investigation of Small Molecule Catalysis by Cobalt, Rhodium, and Iridium Molecular Catalysts. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z9TD9V9K. https://resolver.caltech.edu/CaltechTHESIS:12082016-154933538

2016

Crowley, Jason Michael (2016) Resolution of the Band Gap Prediction Problem for Materials Design. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z9D21VKZ. https://resolver.caltech.edu/CaltechTHESIS:05312016-081457742

Liu, Fan (2016) Classical Force Field Simulations of Biological Processes and Quantum Chemical Computations of Homogeneous Catalysts. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z94M92J2. https://resolver.caltech.edu/CaltechTHESIS:06062016-153802648

2015

Cvicek, Vaclav (2015) Structure Prediction of G-Protein Coupled Receptors. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z9S46PVG. https://resolver.caltech.edu/CaltechTHESIS:02042015-031802985

Kirkpatrick, Andrea (2015) Computational Predictions of G Protein-Coupled Receptor Structures and Binding Sites. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z9NG4NJG. https://resolver.caltech.edu/CaltechTHESIS:04132015-220841374

Lam, Yan Choi (2015) Synthesis, Oxidation and Photophysics of Perfluoroborated Tetrakis(pyrophosphito)diplatinate (II) and Density Functional Theory (DFT) Study of Electrochemical CO2 Reduction by Mn Catalysts. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z94J0C2D. https://resolver.caltech.edu/CaltechTHESIS:05212015-155730829

Tsai, Ho-Cheng (2015) Quantum Mechanics Studies of Fuel Cell Catalysts and Proton Conducting Ceramics with Validation by Experiment. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z9P55KFW. https://resolver.caltech.edu/CaltechTHESIS:06012015-203513094

Xiao, Hai (2015) First Principles Based Multiparadigm Modeling of Electronic Structures and Dynamics. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z94747T1. https://resolver.caltech.edu/CaltechTHESIS:03202015-113328412

2014

Fu, Ross (2014) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/WY3F-DZ94. https://resolver.caltech.edu/CaltechTHESIS:05212014-155104252

Liu, Wei-Guang (2014) First-Principle Studies of the Initiation Mechanism of Energetic Materials. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z9445JGM. https://resolver.caltech.edu/CaltechTHESIS:05232014-150103448

Scott, Caitlin Eileen (2014) Role of Conformational Changes in G Protein-Coupled Receptor Activation. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z94747VG. https://resolver.caltech.edu/CaltechTHESIS:05312014-002701930

2013

Mishra, Himanshu (2013) Proton Transfers at the Air-Water Interface. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/A9HR-PN89. https://resolver.caltech.edu/CaltechTHESIS:05092013-220921048

2012

Theofanis, Patrick Lauren (2012) The Quantum Electron Dynamics of Materials Subjected to Extreme Environments. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/BJ5N-QV45. https://resolver.caltech.edu/CaltechTHESIS:04262012-115237724

An, Qi (2012) Atomistic Simulations of Material Properties under Extreme Conditions. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/E3Z0-1A27. https://resolver.caltech.edu/CaltechTHESIS:05182012-130227746

Cheng, Mu-Jeng (2012) Mechanistic Insights into Alkane C-H Activation and Functionalization by Metal Oxide Surfaces and Organometallic Complexes. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/K4XH-V434. https://resolver.caltech.edu/CaltechTHESIS:05222012-224148199

Ford, William Chastang (2012) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z9HH6H1Z. https://resolver.caltech.edu/CaltechTHESIS:05302012-122930768

Mendoza-Cortes, Jose Luis (2012) Design of Molecules and Materials for Applications in Clean Energy, Catalysis and Molecular Machines Through Quantum Mechanics, Molecular Dynamics and Monte Carlo Simulations. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/PQ74-HK88. https://resolver.caltech.edu/CaltechTHESIS:05292012-220632933

Yu, Ted H. (2012) Degradations and Improvements in PEM Fuel Cell Materials: A Computational Study. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/0CYM-2B74. https://resolver.caltech.edu/CaltechTHESIS:04042012-095544878

2011

Han, Si-ping (2011) DNA Directed Self-Assembly of Carbon Nanotube Structures. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/3ZN9-T618. https://resolver.caltech.edu/CaltechTHESIS:12162010-142822030

Sha, Yao (2011) The Mechanisms of the Fuel Cell Oxygen Reduction Reaction on Pt and Other 8-11 Column Metal Surfaces. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/7VD4-FY21. https://resolver.caltech.edu/CaltechTHESIS:05112011-205842246

2010

Anderson, Amos Gerald (2010) Quantum Monte Carlo: Faster, More Reliable, and More Accurate. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/KVTV-N754. https://resolver.caltech.edu/CaltechETD:etd-08122009-151332

Bray, Jenelle Kiara (2010) The Development and Application of Computational Methods for the Prediction of G Protein-Coupled Receptor Structures. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/1655-ES74. https://resolver.caltech.edu/CaltechETD:etd-09032009-105125

Fisher, Daniel Ross (2010) Development and Applications of Quantum Monte Carlo. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/4YCS-9T88. https://resolver.caltech.edu/CaltechTHESIS:12152009-120706357

Mueller, Jonathan Edward (2010) Structures, Energetics and Reactions of Hydrocarbons on Nickel. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/RVXX-Z341. https://resolver.caltech.edu/CaltechTHESIS:05262010-132424180

Pascal, Tod Augustin (2010) New Approaches to Accurate Predictions of Free Energies: From Proteins to Organic Nanostructures. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/P0JH-QM60. https://resolver.caltech.edu/CaltechTHESIS:10262009-204842274

2009

Kekenes-Huskey, Peter Michael (2009) A Monte Carlo-Based Torsion Construction Algorithm for Ligand Design. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/A1MQ-3116. https://resolver.caltech.edu/CaltechETD:etd-05282009-131419

Kim, Hyungjun (2009) Multiscale and Multiphysics Computational Frameworks for Nano- and Bio-Systems. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/0PFF-R531. https://resolver.caltech.edu/CaltechETD:etd-05212009-221851

Matsuda, Yuki (2009) Ab Initio Quantum Mechanical Studies in Electronic and Structural Properties of Carbon Nanotubes and Silicon Nanowires. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/7FXD-ZQ68. https://resolver.caltech.edu/CaltechETD:etd-07222008-023323

Tanrikulu, Ismet Çag˘ler (2009) Discovery of Aminoacyl-tRNA Synthetase Mutants for the Incorporation of Non Canonical Amino Acids into Proteins. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/E7D5-HN96. https://resolver.caltech.edu/CaltechETD:etd-05232009-204358

Wiencko, Heather L. (2009) Adrenergic Receptors: Model Systems for Investigation of GPCR Structure and Function. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/S3RC-RZ59. https://resolver.caltech.edu/CaltechETD:etd-05292009-094239

2008

Kam, Victor Wai Tak (2008) Methods in Computational Protein Design. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/S7KW-0M44. https://resolver.caltech.edu/CaltechETD:etd-05302008-164022

Keith, Jason M. (2008) Palladium Mediated Activation of Molecular Oxygen. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/K4AY-P498. https://resolver.caltech.edu/CaltechETD:etd-05272008-095638

Keith, John Andrew (2008) Computational Insight into Homogeneous Organopalladium Catalysis. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/FAS9-DV26. https://resolver.caltech.edu/CaltechETD:etd-05012008-092352

Tong, Chinghang (2008) Thermodynamic Modeling of Organic Aerosol. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/3M7R-9620. https://resolver.caltech.edu/CaltechETD:etd-09172007-160334

2007

Heo, Jiyoung (2007) Computational Studies of Orphan G Protein-Coupled Receptors. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/rmmr-sj52. https://resolver.caltech.edu/CaltechETD:etd-11102006-144154

Niemer, Rachel K. (2007) Computational Studies of the Structure and Function of Two Lipid-Activated G Protein-Coupled Receptors. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/djy6-nw49. https://resolver.caltech.edu/CaltechETD:etd-05292007-060906

Su, Julius Tsu-li (2007) An Electron Force Field for Simulating Large Scale Excited Electron Dynamics. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/d8a3-e876. https://resolver.caltech.edu/CaltechETD:etd-05032007-151410

2006

Solares, Santiago de Jesus (2006) Multi-Scale Simulations of Single-Walled Carbon Nanotube Atomic Force Microscopy and Density Functional Theory Characterization of Functionalized and Non-Functionalized Silicon Surfaces. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/XZR1-C472. https://resolver.caltech.edu/CaltechETD:etd-05122006-102528

2005

Hall, Spencer Eugene (2005) Development of a Structure Prediction Method for G-Protein Coupled Receptors. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/JN28-5F55. https://resolver.caltech.edu/CaltechETD:etd-06012005-235052

Li, Youyong (2005) Atomistic Simulation of Macromolecules. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/NW1Q-1E81. https://resolver.caltech.edu/CaltechETD:etd-12072004-021118

Nielsen, Robert J. (2005) Computational Strategy in Catalyst Design. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/60VH-AQ40. https://resolver.caltech.edu/CaltechETD:etd-06052005-221223

Peng, Joyce Yaochun (2005) Structure and Function Prediction of Human Muscarinic Acetylcholine Receptor 1, Cation-π Studies, and Protein Design. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/XVJR-RN32. https://resolver.caltech.edu/CaltechETD:etd-05312005-114949

Sharma, Shantanu (2005) Prediction of Structure and Antagonist Binding Site in Human and Rodent Chemokine Receptor 1. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/j4zd-ny21. https://resolver.caltech.edu/CaltechETD:etd-05242005-143543

Zhang, Qingsong (2005) Atomistic Simulation of Barium Titanate. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/SQ9J-4H73. https://resolver.caltech.edu/CaltechETD:etd-10292004-152709

2004

Deng, Wei-Qiao (2004) Computation Aided Design in Molecular Nanotechnology. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/3EKY-3J53. https://resolver.caltech.edu/CaltechETD:etd-05282004-161503

Kalani, M. Yashar S. (2004) Structure and Function Studies of the Human Dopamine Receptors. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/T6NV-7W30. https://resolver.caltech.edu/CaltechETD:etd-05042004-203854

Trabanino, Rene Jouvanni (2004) Prediction of Structure, Function, and Spectroscopic Properties of G-Protein-Coupled Receptors: Methods and Applications. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/VHED-4063. https://resolver.caltech.edu/CaltechETD:etd-05202004-174324

2003

Kent, David Randall, IV (2003) New Quantum Monte Carlo Algorithms to Efficiently Utilize Massively Parallel Computers. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/V64A-V618. https://resolver.caltech.edu/CaltechETD:etd-02252003-134943

Lee, Hyon-Jee (2003) Molecular Dynamics Studies of Metallic Glasses. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/ZE5V-VZ33. https://resolver.caltech.edu/CaltechETD:etd-05292003-165018

Zhang, Deqiang (2003) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/CN3G-JH45. https://resolver.caltech.edu/CaltechETD:etd-12182002-190040

2002

Feldmann, Michael Todd (2002) Quantum Monte Carlo: Quest to Get Bigger, Faster, and Cheaper. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/4D4F-WZ34. https://resolver.caltech.edu/CaltechTHESIS:01252012-135136531

Sobrero, Aquiles Carlos (2002) Surface Structure Determination by Low-Energy Electron Diffraction. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/9b54-km20. https://resolver.caltech.edu/CaltechTHESIS:04212011-075629318

Wang, Guofeng (2002) First Principles Based Multiscale Modeling of Single Crystal Plasticity: Application to BCC Tantalum. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/5nyn-ct36. https://resolver.caltech.edu/CaltechTHESIS:11132009-112545862

Zamanakos, Georgios (2002) A Fast and Accurate Analytical Method for the Computation of Solvent Effects in Molecular Simulations. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/B7W8-N760. https://resolver.caltech.edu/CaltechETD:etd-04062005-082441

2001

Brandow, Christopher Graham (2001) Zirconocenes as Models for Homogeneous Ziegler-Natta Olefin Polymerization Catalysts. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/kxb2-wp19. https://resolver.caltech.edu/CaltechTHESIS:03192014-141855635

Debe, Derek Anthony (2001) Shaving Levinthal with Occam's Razor: Understanding the Rate Limiting Step in Protein Folding. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/p4yc-y834. https://resolver.caltech.edu/CaltechTHESIS:11122009-154318044

Kua, Jeremy Soo Pin (2001) Computational Studies of Heterogeneous and Homogeneous Catalysis by Late Transition Metals. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/M9WN-7M53. https://resolver.caltech.edu/CaltechTHESIS:11192009-085252318

Qi, Yue (2001) Molecular dynamics (MD) studies on phase transformation and deformation behaviors in FCC metals and alloys. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/9NXP-E603. https://resolver.caltech.edu/CaltechETD:etd-09172008-112120

2000

Carlson, Matt Jeffrey (2000) BUFF: A Biological Universal Forcefield Derived from Quantum Mechanics. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/5kyh-4402. https://resolver.caltech.edu/CaltechTHESIS:11192009-084608026

Lu, Daqi (2000) Theoretical Studies of the Nonlinear Optical Properties of Organic Materials. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/myx9-7278. https://resolver.caltech.edu/CaltechTHESIS:10012010-103544088

Montgomery, Wren Bowlan (2000) Equation of State for Polymethylmethacrylate (PMMA). Senior thesis (Major), California Institute of Technology. doi:10.7907/ADK8-TW81. https://resolver.caltech.edu/CaltechTHESIS:01102018-113108870

1999

Brameld, Kenneth A. (1999) Molecular modeling of biological systems : from chitinase A to Z-DNA. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/mvyy-4570. https://resolver.caltech.edu/CaltechTHESIS:10192009-095619938

1998

Belmares, Michael Paul (1998) Molecular Origins of the Thermophysical Properties of Polymers and Modeling of Polymer Permeation by Large Molecules. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/vnw1-8367. https://resolver.caltech.edu/CaltechETD:etd-12172004-155023

Bertsch, Ruth Ann (1998) The early events of protein folding : Simulations of polyalanine folding into an alpha-helix. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/vewx-3f78. https://resolver.caltech.edu/CaltechTHESIS:10192009-084600422

Faglioni, Francesco (1998) Quantum chemical computations of heterogeneous selective oxidation, STM images, and multiple bond reactions. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/ksr7-qk84. https://resolver.caltech.edu/CaltechTHESIS:10202009-092753223

Gao, Guanghua (1998) Large Scale Molecular Simulations with Application to Polymers and Nano-Scale Materials. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/69rm-7y79. https://resolver.caltech.edu/CaltechTHESIS:10202009-133456579

Iotov, Mihail S. (1998) Diffusion in Amorphous Media. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/9b0m-2j57. https://resolver.caltech.edu/CaltechTHESIS:10232009-112246663

1997

Crellin, Kevin Christopher (1997) The investigation of gas-phase ion-molecule reactions with fourier transform ion cyclotron resonance mass spectrometry. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/p8bs-x927. https://resolver.caltech.edu/CaltechTHESIS:10222009-123129177

McClurg, Richard Beatty (1997) Homogeneous nucleation theory. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z011-9767. https://resolver.caltech.edu/CaltechETD:etd-01142008-080911

Melnik, M. Susan (1997) Diamond surfaces : interactions with hydrogen and halogens. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/gdrt-7n92. https://resolver.caltech.edu/CaltechETD:etd-01162008-075117

Tsai, Bao-Liang (1997) First principles studies of semiconductor epitaxial growth. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/2CV3-2A62. https://resolver.caltech.edu/CaltechETD:etd-12062004-112630

1996

Demiralp, Ersan (1996) Prediction of structures and properties for organic superconductors. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/7p7g-sm17. https://resolver.caltech.edu/CaltechETD:etd-09082006-140314

Gerdy, James Joseph (1996) Accurate Interatomic Potentials for Simulations. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/g2gs-kv14. https://resolver.caltech.edu/CaltechTHESIS:10212009-150813700

Hua, Xinlei (1996) First principles simulations : development of new density functionals and pseudopotentials and formation mechanism of fullerenes. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/r7qa-wt76. https://resolver.caltech.edu/CaltechETD:etd-01072008-115130

Takeuchi, Toshihiko (1996) The Electronic Structure of Distorted Porphyins and Cobalt Schiff Base Derivatives as Novel Enzyme Inhibitors. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/py88-c390. https://resolver.caltech.edu/CaltechTHESIS:11052009-085123252

1995

Bierwagen, Erik Paul (1995) Computational Studies of Ziegler-Natta Catalysis and Concurrent Resonance Computations. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/3w1m-hk72. https://resolver.caltech.edu/CaltechETD:etd-09112007-104050

Kiang, Ching-Hwa (1995) Physics and chemistry of advanced nanoscale materials : experiment, simulation, and theory. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/4t4q-5805. https://resolver.caltech.edu/CaltechETD:etd-10162007-105256

Lim, Kian-Tat (1995) Mega-molecular dynamics on highly parallel computers : methods and applications. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/e3qc-t131. https://resolver.caltech.edu/CaltechETD:etd-10152007-143016

Musgrave, Charles Bruce (1995) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/7khv-pb17. https://resolver.caltech.edu/CaltechETD:etd-10192007-104223

Wang, Neng E. (1995) Studies in dynamics. Master's thesis, California Institute of Technology. doi:10.7907/j1ch-3v41. https://resolver.caltech.edu/CaltechETD:etd-10292007-104923

1994

Langlois, Jean-Marc (1994) New methods for ab initio quantum mechanical calculations in molecular and crystalline systems. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/j75s-5f43. https://resolver.caltech.edu/CaltechETD:etd-12042007-081615

Li, Mo (1994) Crystal to Glass Transition and its Relation to Melting. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/a2hw-gm49. https://resolver.caltech.edu/CaltechETD:etd-10052004-121305

Muller, Richard P. (1994) Development and implementation of ab initio methods for application to large molecules. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/gtra-9x03. https://resolver.caltech.edu/CaltechTHESIS:10292009-080702117

Perry, Jason Kendrick (1994) Alkane activation by first, second, and third row transition metal ions : organometallic chemistry in the gas plate. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/cs1d-8f56. https://resolver.caltech.edu/CaltechTHESIS:11122009-152204878

Plaxco, Kevin W. (1994) Protein-DNA interactions : molecular modeling and energetics. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/fdk3-5402. https://resolver.caltech.edu/CaltechTHESIS:11112009-144801757

1993

Coley, Terry Ronald (1993) Prediction of scanning tunneling microscope images by computational quantum chemistry: chemical models and software design. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/jey5-ex12. https://resolver.caltech.edu/CaltechTHESIS:10192009-102157942

Lang, Gladys Hau-Wan (1993) Auxiliary-field Monte Carlo methods for interacting fermions : application to the nuclear shell model. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/xh84-k642. https://resolver.caltech.edu/CaltechTHESIS:10222009-160215418

Mathiowetz, Alan Martin (1993) Dynamic and Stochastic Protein Simulations: from Peptides to Viruses. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/pe34-yy14. https://resolver.caltech.edu/CaltechTHESIS:10292009-110407804

Miller, Ann Elizabeth (1993) Ab initio calculations in heterogeneous and homogeneous catalysis : I. Methanol to gasoline with ZSM-5. II. Carbonyl ligand effects on metal-metal bonds. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/WRBP-E952. https://resolver.caltech.edu/CaltechETD:etd-09042007-152645

Park, Changmoon (1993) Protein design and simulation. Part I. Protein design. Part II. Protein simulation. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/sv6x-9s75. https://resolver.caltech.edu/CaltechTHESIS:11112009-114142428

1992

Chen, Guanhua (1992) Superconductivities of high-T_c materials and alkali compounds of Buckminsterfullerene. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/chz3-cq25. https://resolver.caltech.edu/CaltechTHESIS:10132009-131816426

Donnelly, Robert Edward (1992) Modeling and visualizing surfaces. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/1d15-vv30. https://resolver.caltech.edu/CaltechTHESIS:10212009-105855010

Guo, Yuejin (1992) I. Molecular simulations of buckyball fullerenes. II. Quantum chemistry studies on high-T_c superconductors. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/jvvc-ry41. https://resolver.caltech.edu/CaltechTHESIS:10282009-111805575

Karasawa, Naoki (1992) Simulations of polymer crystals : new methods and applications. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/mjj7-qt65. https://resolver.caltech.edu/CaltechETD:etd-08062007-104316

Rico, Rudolph J. (1992) Quantum-mechanical studies of vanadium oxides. Master's thesis, California Institute of Technology. doi:10.7907/2set-6e48. https://resolver.caltech.edu/CaltechTHESIS:10042011-094257165

Tahir-Kheli, Jamil (1992) The infinite range Heisenberg model and high temperature superconductivity. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/9JDD-4P11. https://resolver.caltech.edu/CaltechETD:etd-05042006-112846

1991

Irikura, Karl Kensuke Mason (1991) Gas-Phase Chemistry of Organotransition Metal Ions. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/REZ3-DD85. https://resolver.caltech.edu/CaltechETD:etd-06202007-111048

1990

Miller, Gregory Hale (1990) The Equation of State and Petrogenesis of Komatiite. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/r0pt-2227. https://resolver.caltech.edu/CaltechTHESIS:03272015-161328191

1989

Naylor, Adel Marie (1989) Insights on Enzymes and Polymers from Molecular Dynamics Simulations: Applications to Dihydrofolate Reductase Complexes and Starburst Dendrimers. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/0789-jw44. https://resolver.caltech.edu/CaltechTHESIS:11132009-134341582

Smith, David Charles (1989) Electronic Structure and Photochemical Reactivity of Binuclear Metal Complexes. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/q1gz-dn84. https://resolver.caltech.edu/CaltechTHESIS:11052009-142520920

Vogelaar, Nancy Swick (1989) Structural and Mechanistic Motifs in Membrane Proteins: The Three-Dimensional Modelling of Rhodopsin, Band 3, and the Nicotinic Acetylcholine Receptor. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/mgah-n841. https://resolver.caltech.edu/CaltechTHESIS:08272013-134530519

1988

Brusich, Mark John (1988) Theoretical Insights into the Bonding in Thorium Organometallic Complexes: A Comparison with Group IV Transition Metal Chemistry. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/89jn-7f38. https://resolver.caltech.edu/CaltechTHESIS:10192009-085412529

McAdon, Mark Herbert (1988) New Concepts of Metallic Bonding. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/jtpr-6m88. https://resolver.caltech.edu/CaltechTHESIS:10302009-113153689

1987

Carter, Emily Ann (1987) Finesse in Quantum Chemistry: Accurate Energetics Relevant for Reaction Mechanisms. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/GVJQ-6Y71. https://resolver.caltech.edu/CaltechETD:etd-11212003-111159

Holden, Peter James (1987) Extension Theorems for Functions of Vanishing Mean Oscillation. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/f7k9-rh88. https://resolver.caltech.edu/CaltechTHESIS:11132015-131516478

Schilling, Jerald Bruce (1987) Experimental and Theoretical Aspects of Hydrocarbon Activation by Transition Metal Ions in the Gas Phase. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/vazp-zt83. https://resolver.caltech.edu/CaltechTHESIS:11062009-094101367

1985

Szuromi, Phillip David (1985) Studies of Hydrocarbon Reactions on Low-Index Iridium and Platinum Surfaces. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/ndxy-rb82. https://resolver.caltech.edu/CaltechTHESIS:01072019-124055656

1984

Winkler, Jay Richmond (1984) Spectroscopy and Photochemistry of Metal-Oxo Complexes. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/DE5E-2Y69. https://resolver.caltech.edu/CaltechETD:etd-02272006-082939

1983

Bowman, Robert Clark, Jr. (1983) Solid-State Proton Nuclear Magnetic Resonance Studies of Hydrogen Site Occupancies, Electronic Structure Properties, and Diffusion Behavior in Transition Metal Hydrides. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/w68b-2750. https://resolver.caltech.edu/CaltechETD:etd-05152003-105639

Duan, Daniel C. (1983) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/zbfn-1t36. https://resolver.caltech.edu/CaltechTHESIS:09032019-103344869

McIntyre, Daniel Keith (1983) Synthesis and Characterization of 1,1-Di-Tert-Butyldiazene. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/y54d-s069. https://resolver.caltech.edu/CaltechTHESIS:12022013-142422017

1982

Kaye, Jack Alan (1982) Theoretical Studies of Chemical Reaction Dynamics. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/vkds-vb56. https://resolver.caltech.edu/CaltechTHESIS:02152012-151600900

Rianda, Ronald (1982) Electronic Transitions of Molecules by Electron Impact and Multiphoton Ionization Spectroscopy. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/b7ed-jg16. https://resolver.caltech.edu/CaltechTHESIS:11192009-134206825

Wight, Charles Albert (1982) Chemical Applications of Infrared Laser Photochemistry. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/gskp-8c88. https://resolver.caltech.edu/CaltechTHESIS:05172018-114924220

Yocom, Kathryn Mary (1982) The Synthesis and Characterization of Inorganic Redox Reagent-Modified Cytochromes C. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/5tfv-gx02. https://resolver.caltech.edu/CaltechTHESIS:10082012-092613083

1981

Berman, D. Wayne (1981) I. Thermochemistry and Reaction Kinetics of Disolvated Protons by Ion Cyclotron Resonance Spectroscopy. II. Thermochemical Studies of Small Fluorocarbons by Photoionization Mass Spectrometry. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/grqm-wy30. https://resolver.caltech.edu/CaltechTHESIS:06042015-131748215

1980

Upton, Thomas Hallworth (1980) Theoretical studies of chemisorption processes on nickel surfaces. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/bvbb-m935. https://resolver.caltech.edu/CaltechTHESIS:11192009-140133915

1979

Harding, Lawrence Brook (1979) Ab Initio Studies of Excited States and Reactions of Organic Molecules. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/19z3-cp09. https://resolver.caltech.edu/CaltechTHESIS:11192009-132537342

Olafson, Barry Duane (1979) A Molecular Description of Oxygen Binding to Hemoglobin. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/7fss-rj50. https://resolver.caltech.edu/CaltechTHESIS:11192009-093719542

1978

Nascimento, Marco Antonio Chaer (1978) I. Theoretical studies of photoionization. II. The electronic structure of linear polyenes. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/e7dw-3p39. https://resolver.caltech.edu/CaltechTHESIS:10292009-093916795

1977

Davis, James Hubbard (1977) Theoretical Studies of Organic Diradicals and the Thermal Rearrangement of Bicyclopropenyls. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/KZ6K-7P42. https://resolver.caltech.edu/CaltechTHESIS:04242012-160948000

Redondo-Muiño, Antonio (1977) Theoretical Studies of Silicon Surfaces Using Finite Clusters. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/8M08-WC34. https://resolver.caltech.edu/CaltechTHESIS:11182009-101146638

Walch, Stephen Perry (1977) Theoretical Studies of Chemisorption. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/TDQT-V666. https://resolver.caltech.edu/CaltechTHESIS:11092009-084139276

1976

Surratt, Grover Timothy (1976) A Generalized Valence Bond Description of Vacancy and Impurity States in Diamond and Silicon. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/YCT9-H995. https://resolver.caltech.edu/CaltechTHESIS:11052009-153524672

1975

Wadt, Willard Rogers (1975) I. The Electronic Structure of the Criegee Intermediate. II. The Electronic Structure of Pyrazine. III. Approximate Integral Methods and Correlated Wavefunctions. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/AKCY-N766. https://resolver.caltech.edu/CaltechTHESIS:11182009-145338541

1974

Bobrowicz, Frank Wilhelm (1974) Investigations of Spin-Eigenfunction Correlated Wavefunctions. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/2XSV-1F12. https://resolver.caltech.edu/CaltechETD:etd-09272005-143127

Levin, George Benjamin (1974) The Generalized Valence Bond Description of the Pi Electron States of Conjugated Molecules. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/n2qd-5z12. https://resolver.caltech.edu/CaltechTHESIS:11052009-154826608

1973

Carhart, Raymond Edgar (1973) A Detailed Theoretical Study of the Difluoromethane Molecule. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/0SRB-RQ87. https://resolver.caltech.edu/CaltechTHESIS:03042011-095512877

Guberman, Steven Lawrence (1973) I. Projected G1 wavefunctions for He₂. II. Localized wavefunctions for H₂O, OH, and O. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/TA01-KS50. https://resolver.caltech.edu/CaltechTHESIS:10222009-105738617

Huestis, David Lee (1973) I. The Projected GI Method and the Excited States of H₂. II. A Superposition Principle for Siegert Resonant States. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/zqek-hg39. https://resolver.caltech.edu/CaltechTHESIS:11052009-132233582

Melius, Carl Frederick (1973) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/8YKN-Z171. https://resolver.caltech.edu/CaltechTHESIS:11202009-152551437

1972

Blint, Richard Joseph (1972) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/KJ13-G054. https://resolver.caltech.edu/CaltechTHESIS:10282009-093808296

Hay, Philip Jeffrey (1972) I. The Generalized Valence Bond Theory of Electronic Structure. II. An Orbital Interpretation of Superexchange in Antiferromagnetic Insulators. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/D2P6-BA46. https://resolver.caltech.edu/CaltechTHESIS:11042009-080816954

Hunt, William James (1972) Electronic Wavefunctions for Small Molecules. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/F5KA-3M29. https://resolver.caltech.edu/CaltechTHESIS:11122009-074130644

Kahn, Luis Ricardo (1972) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/P3JP-H317. https://resolver.caltech.edu/CaltechTHESIS:11202009-150548056

Ladner, Robert Charles (1972) Independent-Particle Potential-Energy Surfaces for Chemical Reactions. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/4FTW-PJ83. https://resolver.caltech.edu/CaltechTHESIS:07092010-164234058

Mortola, Albert Patrick (1972) Bonding in Transition Metal Compounds. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/FJ5R-XJ04. https://resolver.caltech.edu/CaltechTHESIS:11242009-083723341

1971

O'Keefe, Patricia Marie (1971) 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. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/QN5M-CW17. https://resolver.caltech.edu/CaltechTHESIS:05132010-113849886

Surratt, Grover Timothy (1971) The Minimum Kinetic Energy Orbital and the Band Structure of Sodium. Master's thesis, California Institute of Technology. doi:10.7907/2665-JE74. https://resolver.caltech.edu/CaltechTHESIS:04292010-111816149

1970

Dunning, Thomas Harold, Jr (1970) The Excitation Operator Method and the Valence Excited States of Ethylene. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/RJ3Z-DE73. https://resolver.caltech.edu/CaltechTHESIS:09272010-083324433

Frank, Robert (1970) Theoretical correlation of the geometry and magnetic hyperfine splittings of the methyl radical. Master's thesis, California Institute of Technology. doi:10.7907/5YF2-J383. https://resolver.caltech.edu/CaltechTHESIS:04302010-075156671

Wilson, Charles Woodrow, Jr. (1970) Molecular Stability and the H₂ + D₂ → 2HD Four Center Exchange Reaction Surface. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/PE87-HJ15. https://resolver.caltech.edu/CaltechTHESIS:11192009-140720848