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Computational Amide I Spectroscopy from the ground up : building and benchmarking new tools to study disordered peptide ensembles
(Massachusetts Institute of Technology, 2016)
In the "form follows function" paradigm of structural biology, we seek to understand-and control-protein function based on our knowledge of protein structure. This process is often difficult for intrinsically disordered ...
Single and multi-exciton dynamics in nanoscale semiconductors
(Massachusetts Institute of Technology, 2016)
Recent advancements in the synthesis and fabrication of nanoscale semiconductors and optoelectronic devices are revolutionizing an array of industries. Nonlinear spectroscopy is a powerful tool for studying the unique ...
Theory and simulations of low-dimensional flexible materials toward nano-electronic applications
(Massachusetts Institute of Technology, 2018)
In this thesis, we develop new theories and perform simulations to study low dimensional materials such as directed polymers (1+1 dimension) and silicene nanoclusters (0 dimension) that can be used for nanotechnology ...
Orientational fluctuations of liquid water at hydrophobic and hydrophilic interfaces
(Massachusetts Institute of Technology, 2018)
Being ubiquitous in nature, liquid water interfaces host many important physical and chemical processes. Most of these processes are affected by the properties of water interfaces which depend on molecular details of the ...
Studies of and methods for electronic properties of large chemical systems
(Massachusetts Institute of Technology, 2016)
In this thesis, we explore various approaches to modeling electronic properties of large chemical systems, a challenge for theoretical and computational chemistry. We first model experimental systems with conventional ...
Dynamics of hydrogen and low concentration carbon on Au-Ni(111) surface alloys
(Massachusetts Institute of Technology, 2018)
Exposure of Au-Ni(111) surface alloys to molecular hydrogen results in the dissociative chemisorption of hydrogen to produce H atoms adsorbed on two distinct types of threefold hollow sites, as identified via thermal ...
Materials far from equilibrium : shock-induced deformation and chemistry in RDX and experimental development
(Massachusetts Institute of Technology, 2018)
The far-from-equilibrium dynamics that occur during shock waves cause irreversible material changes that are difficult to measure by conventional techniques. Measuring shocked materials requires techniques that can measure ...
Modeling intrinsically disordered proteins ; a comprehensive study of [alpha]-synuclein
(Massachusetts Institute of Technology, 2015)
Parkinson's disease (PD) affects over 10 million people worldwide and has no cure. Moreover, current treatments for PD have limited efficacy. Studies that advance our understanding of the mechanism of neurodegeneration in ...
Application of RMT-RNN improved decomposition onto defected system
(Massachusetts Institute of Technology, 2017)
This thesis is about the study and application of a stochastic optimization algorithm - Random Matrix Theory coupled with Neural Networks (RMT-RNN) to large static systems with relatively large disorder in mesoscopic ...
Colloidal CdSe/CdS nanostructures : synthesis, optical characterization and applications
(Massachusetts Institute of Technology, 2016)
The focus of this thesis is the study of CdSe/CdS nanostructures, from their fundamental properties to their integration in practical devices. This material system has proven to be remarkably robust both as a platform for ...