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Nonlinear terahertz spectroscopy of electronic and vibrational responses in condensed matter systems
(Massachusetts Institute of Technology, 2012)
In this work, I describe experiments utilizing high-field terahertz (THz) pulses to initiate nonlinear responses in several classes of materials. We have developed several methods for interrogating the nonlinear THz response ...
THz polaritonics : optical THz generation, detection, and control on a chip
(Massachusetts Institute of Technology, 2012)
The THz polaritonics system is an on-chip platform for THz generation, detection, and control. THz-frequency electromagnetic waves are generated directly in a thin slab of lithium niobate crystal where they can be amplified ...
Studies on the mechanism of polyhydroxybutyrate (PHB) granule formation in Ralstonia eutropha H16/
(Massachusetts Institute of Technology, 2012)
Polyhydroxybutyrates (PHBs) are biodegradable polymers produced by bacteria in the form of insoluble granules for carbon storage. Insights into the mechanisms of granule formation are important for improving commercial PHB ...
Temperature-jump 2D IR spectroscopy to study protein conformational dynamics
(Massachusetts Institute of Technology, 2012)
Temperature-jump (T-jump) two-dimensional infrared spectroscopy (2D IR) is developed, characterized, and applied to the study of protein folding and association. In solution, protein conformational changes span a wide range ...
Ligand variation in molybdenum imido alkylidene complexes : a synthetic, structural, and catalytic study
(Massachusetts Institute of Technology, 2012)
Chapter 1. A general introduction is given. Chapter 2. The biscarboxylate species, Mo(NR)(CHCMe 2Ph)(O 2CPh3)2 (R = 2,6-i-Pr2C6H3, 2,6- Me2C6H3, 2-t-BuC 6H4, or 1 -adamantyl) are compared to newly synthesized bis(terphen ...
Mechanistic studies of proton-coupled electron transfer in aminotyrosine- and fluorotyrosine- substituted class Ia Ribonucleotide reductase
(Massachusetts Institute of Technology, 2012)
Ribonucleotide reductase (RNR) catalyzes the conversion of nucleotides to 2'- deoxynucleotides in all organisms. The class Ia RNR from Escherichia coli is active as an a2p2 complex and utilizes an unprecedented mechanism ...
Ensemble methods in computational protein and ligand design : applications to the Fc[gamma] immunoglobulin, HIV-1 protease, and ketol-acid reductoisomerase systems
(Massachusetts Institute of Technology, 2012)
This thesis explores the use of ensemble, free energy models in the study and design of molecular, biochemical systems. We use physics based computational models to analyze the molecular basis of binding affinity in the ...
Constrained Density-Functional Theory--Configuration Interaction
(Massachusetts Institute of Technology, 2012)
In this thesis, I implemented a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density ...
Computational analyses of immune responses at disparate temporal and spatial scales
(Massachusetts Institute of Technology, 2012)
In order to perform reliably and protect against unpredictable attackers, immune systems are organized via complex, hierarchical cooperativity. This organization is necessary for their function and a tremendous challenge ...
Investigation of DNP mechanisms : the solid effect
(Massachusetts Institute of Technology, 2012)
Dynamic Nuclear Polarization (DNP) enhances signal to noise in NMR experiments, by transferring the large electron Boltzmann polarization to nuclear polarization, via application of pulsed or continuous-wave microwave ...