This work presents explorations of the potential energy surface of clusters of atoms and of the interactions between molecules. First, structures of small aluminum clusters are examined and classified as ground states, transition states, or higher-order saddle points. Subsequently, the focus shifts to dispersion-dominated π-π interactions when the potential energy surfaces of benzene, substituted benzene, and pyridine dimers are explored. Because DNA nucleotide bases can be thought of as substituted heterocycles, a natural extension of the substituted benzene and pyridine investigations is to model paired nucleotide bases. Finally, the success of the dispersion studies inspires the development of an extension to the computational method used, which will enable the dispersion energy to be modeled – and the potential energy surface explored – in additional chemical systems. The effective fragment potential (EFP) method is described, as well as various quantum mechanical methods. An ab inito quantum mechanical study of 13-atom aluminum clusters is described. EFP studies of aromatic dimers are reported in which dispersion energy makes a significant contribution to the attraction between monomers. Theory and code development toward a means of computing dispersion energy in mixed ab inito-EFP systems are described.

This thesis presents first measurements of moments of the hadronic n{sub X}{sup 2} distribution measured in inclusive semileptonic decays of B mesons to final states containing a charm quark, B {yields} X{sub c}{ell}{nu}. The variable n{sub X}{sup 2} is a combination of the invariant mass of the charmed meson m{sub X}, its energy in the B-meson rest-frame E{sub X;BRF}, and a constant {tilde {Lambda}} = 0.65 GeV, n{sub X}{sup 2} = m{sub X}{sup 2}c{sup 4}-2{tilde {Lambda}}E{sub X,BRF} + {tilde {Lambda}}{sup 2}. The moments <n{sub X}{sup k}> with k = 2,4,6 are measured as proposed by theory to constrain assumptions made in the theoretical description of inclusive observables in semileptonic B-meson decays. This description uses Heavy Quark Expansion (HQE), an effective QCD combined with an Operator Product Expansion. The measurement is based on a sample of 231.6 million e{sup +}e{sup -} {yields} {Upsilon}(4S) {yields} B{bar B} events recorded with the BABAR experiment at the PEP-II e{sup +}e{sup -}-storage rings at SLAC. We reconstruct the semileptonic decay by identifying a charged lepton in events tagged by a fully reconstructed hadronic decay of the second B meson. Correction procedures are derived from Monte Carlo simulations to ensure an unbiased measurement of the moments …

This dissertation describes a measurement of the neutrino oscillation parameters #1;{Delta}m{sup 2}{sub 21}, θ{sub 12} and constraints on θ{sub 13} based on a study of reactor antineutrinos at a baseline of ∼ 180 km with the KamLAND detector. The data presented here was collected between April 2002 and November 2009, and amounts to a total exposure of 2.64 � 0.07 � 10{sup 32} proton-years. For this exposure we expect 2140 � 74(syst) antineutrino candidates from reactors, assuming standard model neutrino behavior, and 350�88(syst) candidates from background. The number observed is 1614. The ratio of background-subtracted candidates observed to expected is (N{sub Obs} − N{sub Bkg})/N{sub Exp} = 0.59 � 0.02(stat) � 0.045(syst) which confirms reactor neutrino disappearance at greater than 5σ significance. Interpreting this deficit as being due to neutrino oscillation, the best-fit oscillation parameters from a three-flavor analysis are #1;{Delta}m{sup 2}{sub 21} = 7.60{sup +0.20}{sub −0.19}�10{sup −5}eV{sup 2}, θ{sub 12} = 32.5 � 2.9 degrees and sin{sup 2} θ{sub 13} = 0.025{sup +0.035}{sub −0.035}, the 95% confidence-level upper limit on sin{sup 2} θ{sub 13} is sin{sup 2} θ{sub 13} < 0.083. Assuming CPT invariance, a combined analysis of KamLAND and solar neutrino data yields best-fit values: #1;{Delta}m{sup 2}{sub 21} …

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Undergraduate thesis on the emission of atmospheric pollutants. The pollutants focused on are NO and NO₂. The author discusses the influence of sulfur on NO emission using computational chemistry.

Undergraduate thesis examining the legalization of physician-assisted suicide in the United States and its ethics. The authors' study provides that in states where, by legislation, physicians can aid a patient by prescribing a lethal dose which the patient can choose to ingest, the benefits well surpass any risk feared by opponents of physician-assisted suicide.