The energies arising from the rotation of free hydroxyl groups in the central glucose residue of a cellulose crystalline assembly, calculated using RHF, DFT, and FMO2/MP2 methods, will be presented. In addition, interactions of this central glucose residue with some of the surrounding residues (selected on the basis of the interaction strengths) are analyzed. The mechanism of acid-catalyzed hydrolysis of cellobiose, which is the repeating unit of cellulose. Energies corresponding to the different steps of this mechanism calculated using RHF and DFT are compared with those previously reported using molecular dynamics calculations and with experimental data.

In our work we revisit Ag and Au adsorbates on Si(111)-7x7, as well as experiment with a ternary system of Pentacene, Ag and Si(111). Of particular interest to us is the Si(111)-({radical}3x{radical}3)R30{degree}–Ag (Ag-Si-{radical}3 hereafter). In this thesis I systematically e plore effects of Ag deposition on the Ag-Si-{radical}3 at different temperatures, film thicknesses and deposition fluxes. The generated insight of the Ag system on the Si(111) is then applied to generate novel methods of nanostructuring and nanowire growth. I then extend our expertise to the Au system on the Ag-Si(111) to gain insight into Au-Si eutectic silicide formation. Finally we explore behavior and growth modes of an organic molecule on the Ag-Si interface.

The absolute branching fractions for the decays D{sub s}{sup -} {yields} {ell}{sup -}{bar {nu}}{sub {ell}} ({ell} = e, {mu}, or {tau}) are measured using a data sample corresponding to an integrated luminosity of 521 fb{sup -1} collected at center of mass energies near 10.58 GeV with the BABAR detector at the PEPII e{sup +}e{sup -} collider at SLAC. The number of D{sub s}{sup -} mesons is determined by reconstructing the recoiling system DKX{gamma} in events of the type e{sup +}e{sup -} {yields} DKXD*{sub s}{sup -}, where D*{sub s}{sup -} {yields} D{sub s}{sup -} {gamma} and X represents additional pions from fragmentation. The D{sub s}{sup -} {yields} {ell}{sup -}{nu}{sub {ell}} events are detected by full or partial reconstruction of the recoiling system DKX{gamma}{ell}. The following results are obtained: {Beta}(D{sub s}{sup -} {yields} {mu}{sup -}{nu}) = (6.02 {+-} 0.38 {+-} 0.34) x 10{sup -3}, {Beta}(D{sub s}{sup -} {yields} {tau}{sup -}{nu}) = (5.00 {+-} 0.35 {+-} 0.49) x 10{sup -2}, and B(D{sub s}{sup -} {yields} e{sup -}{nu}) < 2.8 x 10{sup -4} at 90% C.L., where the first uncertainty is statistical and the second is systematic. The branching fraction measurements are combined to determine the D{sub s}{sup -} decay constant f{sub D{sub s}} …

Large extra dimensions (LED) have been proposed to account for the apparent weakness of gravitation. These theories also indicate that the postulated massive Kaluza-Klein (KK) gravitons may be produced by nucleon-nucleon bremsstrahlung in the course of core collapse of supernovae. Hannestad and Raffelt have predicted energy spectra of gamma ray emission from the decay of KK gravitons trapped by the gravity of the remnant neutron stars (NS). These and other authors have used EGRET data on NS to obtain stringent limits on LED. Fermi-LAT is observing radio pulsar positions obtained from radio and x-ray catalogs. NS with certain characteristics are unlikely emitter of gamma rays, and emit in radio and perhaps x-rays. This talk will focus on the blind analysis we plan to perform, which has been developed using the 1st 2 months of all sky data and Monte Carlo simulations, to obtain limits on LED based on about 1 year of Fermi-LAT data. Preliminary limits from this analysis using these first 2 months of data will be also be discussed.

This thesis reports the analysis of the e{sup +}e{sup -} {yields} e{sup +}e{sup -}K{sub S}{sup 0}K{sup {+-}}{pi}{sup {-+}} and e{sup +}e{sup -} {yields} e{sup +}e{sup -}K{sup +}K{sup -}{pi}{sup +}{pi}{sup -}{pi}{sup 0} processes using the final dataset of the BABAR experiment located at the SLAC National Accelerator Laboratory. From previous measurements, the K{sub S}{sup 0}K{sup {+-}}{pi}{sup {-+}} final state is known to show a clear signal from the {eta}{sub c}(2S) particle. This c{bar c} state escaped detection for almost twenty years and its properties are still not well established on the experimental ground, while accurate predictions exist on the theoretical side. The e{sup +}e{sup -} {yields} e{sup +}e{sup -}K{sup +}K{sup -}{pi}{sup +}{pi}{sup -}{pi}{sup 0} process is first studied in this thesis. An accurate determination of the {eta}{sub c}(2S) properties is obtained in the K{sub S}{sup 0}K{sup {+-}}{pi}{sup {-+}} decay mode. We also report the first observation of {eta}{sub c}(2S) and other charmonium states to the K{sup +}K{sup -}{pi}{sup +}{pi}{sup -}{pi}{sup 0} final state. The results of this thesis have been published in Physical Review D, and will be useful to test theoretical models describing the charmonium system. The thesis is organized in four chapters. The first one gives a brief introduction …

The two main techniques used to record the data in this dissertation were Spot Profile Analysis - Low Energy Electron Diffraction (SPA-LEED) and Scanning Tunneling Microscopy (STM). A specific data analysis technique for LEED data called G(S) curves is described in depth. G(S) curves can provide a great deal of structural information about the surface; including step heights, island size, and island separation. The effects of quantum size effects (QSE) on the diffusion and critical island sizes of Pb and In on Pb #12;films are reported. Pb depositions on the 2D In phases {radical}3 and {radical}31 to see how the phases affect the Pb growth and its strong QSE are reported.

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The unique combination of magnetic properties and structural transitions exhibited by many members of the R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 4} family (R = rare earths, 0 ≤ x ≤ 1) presents numerous opportunities for these materials in advanced energy transformation applications. Past research has proven that the crystal structure and magnetic ordering of the R{sub 5(Si{sub x}Ge{sub 1-x}){sub 4} compounds can be altered by temperature, magnetic field, pressure and the Si/Ge ratio. Results of this thesis study on the crystal structure of the Er{sub 5}Si{sub 4} compound have for the first time shown that the application of mechanical forces (i.e. shear stress introduced during the mechanical grinding) can also result in a structural transition from Gd{sub 5}Si{sub 4}-type orthorhombic to Gd{sub 5}Si{sub 2}Ge{sub 2}-type monoclinic. This structural transition is reversible, moving in the opposite direction when the material is subjected to low-temperature annealing at 500 ˚C. Successful future utilization of the R{sub 5}(Si{sub x}Ge{sub 1-x}){sub 4} family in novel devices depends on a fundamental understanding of the structure-property interplay on the nanoscale level, which makes a complete understanding of the microstructure of this family especially important. Past scanning electron microscopy (SEM) observation has shown that nanometer-thin plates exist in every …

In 2009, the American Conference of Governmental Industrial Hygienists (ACGIH) reduced the Beryllium (Be) 8-hr Time Weighted Average Threshold Limit Value (TLV-TWA) from 2.0 {micro}g/m{sup 3} to 0.05 {micro}g/m{sup 3} with an inhalable 'I' designation in accordance with ACGIH's particle size-selective criterion for inhalable mass. Currently, per the Department of Energy (DOE) requirements, the Lawrence Livermore National Laboratory (LLNL) is following the Occupational Health and Safety Administration (OSHA) Permissible Exposure Limit (PEL) of 2.0 {micro}g/m{sup 3} as an 8-hr TWA, which is also the 2005 ACGIH TLV-TWA, and an Action Level (AL) of 0.2 {micro}g/m{sup 3} and sampling is performed using the 37mm (total dust) sampling method. Since DOE is considering adopting the newer 2009 TLV guidelines, the goal of this study was to determine if the current method of sampling using the 37mm (total dust) sampler would produce results that are comparable to what would be measured using the IOM (inhalable) sampler specific to the application of high energy explosive work at LLNL's remote experimental test facility at Site 300. Side-by-side personal sampling using the two samplers was performed over an approximately two-week period during chamber re-entry and cleanup procedures following detonation of an explosive assembly containing Beryllium (Be). …

The aim of the present thesis is to investigate the local magnetic properties of homometallic Cr{sub 8} antiferromagnetic (AFM) ring and the changes occurring by replacing one Cr{sup 3+} ion with diamagnetic Cd{sup 2+} (Cr{sub 7}Cd) and with Ni{sup 2+} (Cr{sub 7}Ni). In the heterometallic ring a redistribution of the local magnetic moment is expected in the low temperature ground state. We have investigated those changes by both {sup 53}Cr-NMR and {sup 19}F-NMR. We have determined the order of magnitude of the transferred hyperfine coupling constant {sup 19}F - M{sup +} where M{sup +} = Cr{sup 3+}, Ni{sup 2+} in the different rings. This latter result gives useful information about the overlapping of the electronic wavefunctions involved in the coordinative bond.

Electromagnetic production of neutral pions near threshold is the most basic, lowest energy reaction in which a new hadron is created. The electromagnetic interaction is well understood so measurements of this reaction can yield direct insight into the hadronic production mechanism. During the past three decades there have been many developments in both the measurement and theory of threshold pion production, starting with measurements of photo-production at Saclay in 1986 and at Mainz in 1990. These measurements indicated a surprising discrepancy with so-called Low Energy Theorems (LETs) which are based on quite fundamental symmetries and considerations. Chiral Perturbation Theory (ChPT) is an e#11;ective #12;eld theoretic description of the nuclear force which contains the underlying symmetries of the force but deals with nucleons and pions rather than quarks and gluons. It has the advantage of being applicable at low energies but requires tuning some parameters to experimental data. Once these parameters have been determined ChPT predicts how the reaction should behave as a function of the kinematic variable. When applied to the reaction, p({gamma},{pi}{sup 0})p, near threshold it explained the discrepancy with the LETs and made predictions for electroproduction, p(e,e'p){pi}#25;{sup 0}. Electroproduction measurements at Mainz in the 1990's showed a clear …

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This dissertation describes a variety of studies meant to improve the analytical performance of inductively coupled plasma mass spectrometry (ICP-MS) and laser ablation (LA) ICP-MS. The emission behavior of individual droplets and LA generated particles in an ICP is studied using a high-speed, high frame rate digital camera. Phenomena are observed during the ablation of silicate glass that would cause elemental fractionation during analysis by ICP-MS. Preliminary work for ICP torch developments specifically tailored for the improvement of LA sample introduction are presented. An abnormal scarcity of metal-argon polyatomic ions (MAr{sup +}) is observed during ICP-MS analysis. Evidence shows that MAr{sup +} ions are dissociated by collisions with background gas in a shockwave near the tip of the skimmer cone. Method development towards the improvement of LA-ICP-MS for environmental monitoring is described. A method is developed to trap small particles in a collodion matrix and analyze each particle individually by LA-ICP-MS.

In 2009, a National Academy of Sciences report called for investigation into the scienti#12;c basis behind tool mark comparisons (National Academy of Sciences, 2009). Answering this call, Chumbley et al. (2010) attempted to prove or disprove the hypothesis that tool marks are unique to a single tool. They developed a statistical algorithm that could, in most cases, discern matching and non-matching tool marks made at di#11;erent angles by sequentially numbered screwdriver tips. Moreover, in the cases where the algorithm misinterpreted a pair of marks, an experienced forensics examiner could discern the correct outcome. While this research served to con#12;rm the basic assumptions behind tool mark analysis, it also suggested that statistical analysis software could help to reduce the examiner's workload. This led to a new tool mark analysis approach, introduced in this thesis, that relies on 3D scans of screwdriver tip and marked plate surfaces at the micrometer scale from an optical microscope. These scans are carefully cleaned to remove noise from the data acquisition process and assigned a coordinate system that mathematically de#12;nes angles and twists in a natural way. The marking process is then simulated by using a 3D graphics software package to impart rotations to the tip …

This dissertation mainly focuses on the investigation of the cellular membrane trafficking of mesoporous silica nanoparticles. We are interested in the study of endocytosis and exocytosis behaviors of mesoporous silica nanoparticles with desired surface functionality. The relationship between mesoporous silica nanoparticles and membrane trafficking of cells, either cancerous cells or normal cells was examined. Since mesoporous silica nanoparticles were applied in many drug delivery cases, the endocytotic efficiency of mesoporous silica nanoparticles needs to be investigated in more details in order to design the cellular drug delivery system in the controlled way. It is well known that cells can engulf some molecules outside of the cells through a receptor-ligand associated endocytosis. We are interested to determine if those biomolecules binding to cell surface receptors can be utilized on mesoporous silica nanoparticle materials to improve the uptake efficiency or govern the mechanism of endocytosis of mesoporous silica nanoparticles. Arginine-glycine-aspartate (RGD) is a small peptide recognized by cell integrin receptors and it was reported that avidin internalization was highly promoted by tumor lectin. Both RGD and avidin were linked to the surface of mesoporous silica nanoparticle materials to investigate the effect of receptor-associated biomolecule on cellular endocytosis efficiency. The effect of ligand …

This thesis is the culminating project for my participation in the OECD NEA International School of Nuclear Law. This paper will begin by providing a historical background to current disarmament and denuclearization treaties. This paper will discuss the current legal framework based on current and historical activities related to denuclearization and nuclear disarmament. Then, it will propose paths forward for the future efforts, and describe the necessary legal considerations. Each treaty or agreement will be examined in respect to its requirements for: 1) limitations and implementation; 2) and verification and monitoring. Then, lessons learned in each of the two areas (limitations and verification) will be used to construct a proposed path forward at the end of this paper.

Understanding the structure of baryons in terms of the fundamental interaction of the constituent quarks and gluons is one of the primary challenges in strong interaction physics. This interaction is governed by Quantum Chromodynamics (QCD), which is a theory for understanding the dynamics of strong. QCD displays the asymptotic freedom of hadrons at very short distances and also the confinement of quarks and gluons inside hadrons. However, solutions of this QCD theory in the non-perturbative domain of the interaction are extremely difficult to achieve, mainly because confinement happens on the hadronic scale on which the coupling constant is large and prevents any perturbative approach. Thus leaving us with strategies such as lattice QCD or formulating QCD sum rules to get around this problem. In exclusive hadron production the yN interaction is recognized for being a powerful method for investigating hadrons and the mysteries that still exist within the strong interaction. From reactions with the nucleon, the strong interaction can be investigated through the transition amplitudes to the N and Delta resonances. More specifically, if an electromagnetic interaction is well known then the intermediate resonance states may be evaluated through meson photoproduction. To gain more detailed insight into this interaction, we …

The exclusive leptoproduction of a real photon is considered to be the "cleanest" way to access the Generalized Parton Distribution (GPD). This process is called Deeply Virtual Compton Scattering (DVCS) lN {yields} lN{gamma} , and is sensitive to all the four GPDs. Measuring the DVCS cross section is one of the main goals of this thesis. In this thesis, we present the work performed to extract on a wide phase-space the DVCS cross-section from the JLab data at a beam energy of 6 GeV.

Modern calculations are becoming an essential, complementary tool to inelastic x-ray scattering studies, where x-rays are scattered inelastically to resolve meV phonons. Calculations of the inelastic structure factor for any value of Q assist in both planning the experiment and analyzing the results. Moreover, differences between the measured data and theoretical calculations help identify important new physics driving the properties of novel correlated systems. We have used such calculations to better and more e#14;ciently measure the phonon dispersion and elastic constants of several iron pnictide superconductors. This dissertation describes calculations and measurements at room temperature in the tetragonal phase of CaFe{sub 2}As{sub 2} and LaFeAsO. In both cases, spin-polarized calculations imposing the antiferromagnetic order present in the low-temperature orthorhombic phase dramatically improves the agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase. In addition, we discuss a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD), which goes beyond the harmonic approximation to include phonon-phonon interactions and produce a temperature-dependent phonon dispersion. We used this technique to study the HCP to BCC transition in beryllium.

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Recently, our lab has developed monoanionic tridentate ligand, To{sup R}, showing the corresponding coordination chemistry and catalyst reactivity of magnesium, zirconium, zinc and iridium complexes. This thesis details synthetic chemistry, structural study and catalytic reactivity of the To{sup R}-supported rhodium compounds. Tl[To{sup R}] has been proved to be a superior ligand transfer agent for synthesizing rhodium complexes. The salt metathesis route of Tl[To{sup M}] with [Rh({mu}-Cl)(CO)]{sub 2} and [Rh({mu}- Cl)(COE)]{sub 2} gives To{sup M}Rh(CO){sub 2} (2.2) and To{sup M}RhH({eta}{sup 3}-C{sub 8}H{sub 13}) (3.1) respectively while Tl[To{sup P}] with [Rh({mu}-Cl)(CO)]{sub 2} affords To{sup P}Rh(CO){sub 2} (2.3). 2.2 reacts with both strong and weak electrophiles, resulting in the oxazoline N-attacked and the metal center-attacked compounds correspondingly. Using one of the metal center-attacked electrophiles, 2.3 was demonstrated to give high diastereoselectivity. Parallel to COE allylic C-H activation complex 3.1, the propene and allylbenzene allylic C-H activation products have also been synthesized. The subsequent functionalization attempts have been examined by treating with Brønsted acids, Lewis acids, electrophiles, nucleophiles, 1,3-dipolar reagents and reagents containing multiple bonds able to be inserted. Various related complexes have been obtained under these conditions, in which one of the azide insertion compounds reductively eliminates to give an allylic functionalization product …

A detailed study was done of the neomycin-B RNA aptamer for determining its selectivity and binding ability to both neomycin– and kanamycin-class aminoglycosides. A novel method to increase drug concentrations in cells for more efficiently killing is described. To test the method, a bacterial model system was adopted and several small RNA molecules interacting with aminoglycosides were cloned downstream of T7 RNA polymerase promoter in an expression vector. Then, the growth analysis of E. coli expressing aptamers was observed for 12-hour period. Our analysis indicated that aptamers helped to increase the intracellular concentration of aminoglycosides thereby increasing their efficacy.

The study of {Lambda} hypernuclear structure is very interesting in point of the understanding of the interaction between {Lambda} and nucleon ({Lambda}-N interaction) and its ”strange” structure itself due to the containment of a {Lambda} hyperon which has a strangeness as a new degree of freedom. In the several way to study the Lamda hypernuclei, the (e,e'K{sup +}) reaction spectroscopy is a powerful tool for the precise investigation of {Lamda} hypernuclear structure. The purpose of the preset thesis is the establishment of the experimental design with the efficient data analysis method for the (e,e'K{sup +}) hypernuclear spectroscopic experiment in the wide mass region (from A=7 to A=52). It is very challenging to perform the (e,e'K{sup +}) spectroscopic experiment with such a heavy target, because of the huge electron background due to the bremsstrahlung process. In the experiment, it is required to obtain the necessary hypernuclear yield, suppressing the background event ratio. We achieved these requirements by newly constructing the high resolution electron spectrometer (HES) and splitter magnet (SPL) dedicated to the (e,e'K{sup +}) spectroscopic experiment. The HES consists of two quadrupole magnets and a dipole magnets (Q-Q-D) with a momentum resolution of dp/p = 3x10^-4 at p = 0.84 GeV/c. …

The purpose of my dissertation is to understand the structural and magnetic properties of the newly discovered FeAs-based superconductors and the interconnection between superconductivity, antiferromagnetism, and structure. X-ray and neutron scattering techniques are powerful tools to directly observe the structure and magnetism in this system. I used both xray and neutron scattering techniques on di#11;erent transition substituted BaFe2As2 compounds in order to investigate the substitution dependence of structural and magnetic transitions and try to understand the connections between them.