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N-HETEROAROMATIC ACID ADLAYER STRUCTURES UNDER HYDROGEN BONDING INFLUENCE:
(2007-02-20)
In this dissertation, I investigate the adsorption and growth of thin films of N-heteroaromatic acids and related molecules on Ag(111) surface. The N-heteroaromatic acids have ring-nitrogen and carboxylic groups. Hence, ...
Dynamics and Chemical Shielding in a Small Protein from NMR Spin Relaxation Experiments
(2006-08-04)
NMR spin relaxation spectroscopy is a proven method for characterization of the time-scales and amplitudes of intramolecular motions in proteins. In a typical NMR relaxation experiment, the significant contributions to ...
Study of Wet-Chemically-Prepared Hydrogen-Terminated Silicon (111) Surfaces and a Novel Implementation of a High-Resolution Interferometer
(2004-04-30)
This thesis summarizes my graduate study under the National Institute of Standards and Technology (NIST) Atom-Based Dimensional Metrology Project, in which we are developing methods for measuring sub-micrometer dimensions ...
Molecular Structure and Surface Organization: A Study of Liquid/Vapor Interfaces Using Newly Developed Sum Frequency Methods
(2004-08-19)
Vibrational sum frequency spectroscopy (VSFS) is a surface specific nonlinear technique that provides vibrational spectra of molecules at interfaces. Studies presented in this thesis use VSFS to examine surface structure ...
SCANNING TUNNELING MICROSCOPY / SPECTROSCOPY STUDIES OF BINARY ORGANIC FILMS
(2009)
Multi-component organic molecular films have seen increasing applications in photovoltaic technologies and other organic electronic applications. These applications have been based upon assumptions regarding film structure ...
PATH-INTEGRAL MONTE-CARLO SIMULATIONS OF ALUMINUM ATOMS EMBEDDED IN SOLID PARA-HYDROGEN AND IN HELIUM CLUSTERS
(2005-05-27)
In this dissertation we use a path-integral Monte Carlo (PIMC) simulation method to study an open-shell atomic Al impurity doped in two kinds of low temperature condensed media.
We first use the Multilevel Metropolis ...
Quantum mechanical investigation on the vibrational relaxation of HF in collisions with H atoms
(2007-05-10)
We investigate the vibrational relaxation of HF(v=2-5) in collisions with H atoms by means of fully-quantum reactive scattering calculations. Our calculations are based on the global ab initio potential energy surface of ...
Statistical Mechanical Theory for and Simulations of Charged Fluids and Water
(2008-07-31)
Treatment of electrostatic interactions in simulations remains a topic of current research. These interactions are present in most biomolecular simulations, and they remain an expensive part of the simulation. Herein we ...
An Investigation of Solid Oxide Fuel Cell Chemistry: A Spectroscopic Approach
(2007-05-31)
Solid oxide fuel cells (SOFCs) represent an alternative power source that utilizes hydrogen and/or hydrocarbon fuels at significantly higher efficiencies than combustion systems; however, molecularly specific fuel oxidation ...
Intercalated MoS2 Nanoparticles for Enhanced Dispersion in Smokes and Obscurants
(2003-12-05)
The intercalation of MoS2 with diethyl oxalate (DEO) and Meldrum's Acid (MA) has been achieved via an exfoliation and reflocculation process. Ethyl diazoacetate (EDA) did not intercalate under identical conditions. The ...