Browse by Advisor

A

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

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

B

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

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

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

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

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

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

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

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

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

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

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

C

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

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

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

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

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

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

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

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

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

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

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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

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

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

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

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

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

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

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

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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

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

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

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

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

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

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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

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

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

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

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

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

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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

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

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

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

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

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

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

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

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

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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

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

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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

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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

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

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

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

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

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

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

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

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

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

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

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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

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

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

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

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

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

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

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

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

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

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

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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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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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

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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

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

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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

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

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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

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

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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

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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

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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

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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

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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

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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

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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

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

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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

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

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