Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian methods G2 and G3 were used to calculate the gas phase energy differences between six different carboxylic acids and their respective anions. Two different continuum methods, SM5.42R and CPCM, were used to calculate the free energy differences of solvation for the acids and their anions. Relative pKa values were calculated for each acid using one of the acids as a reference point. The CBS-QB3 and CBS-APNO gas phase calculations, combined with the CPCM/HF/6-31+G(d)//HF/6-31G(d) or CPCM/HF/6-31+G(d)//HF/6-31+G(d) continuum solvation calculations on the lowest energy gas phase conformer, and with the conformationally averaged values, give results accurate to ½ pKa unit. © 2001 American Institute of Physics.

Equivariant inverse spectral theory and toric orbifolds

Let O-2n be a symplectic toric orbifold with a fixed T-n-action and with a tonic Kahler metric g. In [10] we explored whether, when O is a manifold, the equivariant spectrum of the Laplace Delta(g) operator on C-infinity(O) determines O up to symplectomorphism. In the setting of tonic orbifolds we shmilicantly improve upon our previous results and show that a generic tone orbifold is determined by its equivariant spectrum, up to two possibilities. This involves developing the asymptotic expansion of the heat trace on an orbifold in the presence of an isometry. We also show that the equivariant spectrum determines whether the toric Kahler metric has constant scalar curvature. (C) 2012 Elsevier Inc. All rights reserved.

Hearing Delzant Polytopes From the Equivariant Spectrum

Let M^{2n} be a symplectic toric manifold with a fixed T^n-action and with a toric K\"ahler metric g. Abreu asked whether the spectrum of the Laplace operator $\Delta_g$ on $\mathcal{C}^\infty(M)$ determines the moment polytope of M, and hence by Delzant's theorem determines M up to symplectomorphism. We report on some progress made on an equivariant version of this conjecture. If the moment polygon of M^4 is generic and does not have too many pairs of parallel sides, the so-called equivariant spectrum of M and the spectrum of its associated real manifold M_R determine its polygon, up to translation and a small number of choices. For M of arbitrary even dimension and with integer cohomology class, the equivariant spectrum of the Laplacian acting on sections of a naturally associated line bundle determines the moment polytope of M.

Study Abroad Increases Risk for Sexual Assault in Female Undergraduates: A Preliminary Report

Since 2007, more than 250,000 American students have studied abroad annually for a semester or more. While there are obvious benefits associated with study abroad programs, personal risks (including interpersonal victimization such as sexual and physical assault) occurring during the experience have been anecdotally reported but not systematically assessed. This study is the first to investigate the possibility of increased risk for sexual assault in female undergraduates while abroad. Two hundred eighteen female undergraduates completed a modified version of the Sexual Experiences Survey (SES: Koss et al., 2007) about their sexual experiences abroad and on campus. Findings indicate increased risk for sexual assault while abroad relative to on-campus rates, particularly in non-English speaking countries. Study abroad programs should consider educating students about increased risk and develop response protocols when sexual assaults happen while abroad.

Sensory-specific Appetition: Postingestive Detection of Glucose Rapidly Promotes Continued Consumption of a Recently Encountered Flavor

It is generally thought that macronutrients stimulate intake when sensed in the mouth (e.g., sweet taste) but as food enters the GI tract its effects become inhibitory, triggering satiation processes leading to meal termination. Here we report experiments extending recent work (see [1]) showing that under some circumstances nutrients sensed in the gut produce a positive feedback effect, immediately promoting continued intake. In one experiment, rats with intragastric (IG) catheters were accustomed to consuming novel flavors in saccharin daily while receiving water infused IG (5 ml/15 min). The very first time glucose (16% w/w) was infused IG instead of water, intake accelerated within 6 mins of infusion onset and total intake increased 29% over baseline. Experiment 2 replicated this stimulatory effect with glucose infusion but not fructose nor maltodextrin. Experiment 3 showed the immediate intake stimulation is specific to the flavor accompanying the glucose infusion. Rats were accustomed to flavored saccharin being removed and replaced with the same or a different flavor. When glucose infusion accompanied the first bottle, intake from the second bottle was stimulated only when it contained the same flavor, not when the flavor switched. Thus we confirm not only that glucose sensed postingestively can have a rapid, positive feedback effect ('appetition' as opposed to 'satiation') but that it is sensory-specific, promoting continued intake of a recently encountered flavor. This sensory specific motivation may represent an additional psychobiological influence on meal size, and further, has implications for the mechanisms of learned flavor-nutrient associations.

Can You Hear the Shape of a Drum?

If you had perfect pitch and listened to a recording of the sounds a drum made when struck, could you determine the shape of the drum? This question is an example of an inverse problem; inverse problems arise in medical imaging, oil prospecting, spectroscopy, and many other fields. We’ll first discuss the analogous question in the simpler setting of plucking a string. Then we’ll tackle the problem for drums and see that there are some surprises. Finally, I will give a brief indication of how this problem relates to some of my recent research. The emphasis will be on the ideas rather than on the technical details, so there will be pretty pictures instead of equations.

Al Cheit

As the cliche goes, you write what you know. Coming into this the phrase was worn-out, something said by readers who hadn't studied Roland Barthes and still couldn't tell the difference between the life of the author and that of the protagonist. But since then, I've changed my mind: writing what you know is a more efficient way of saying that in order to be a good writer, you must understand whatyou're writing about. This concept may seem rudimentary, but when I started writing Al Cheit, the truth is, I didn't understand my subject.

The Resonance of Beauty

Beauty is a central concern in the works of two modern American poets, Elizabeth Bishop and Richard Wilbur. Both poets have formal styles with emphases on descriptive imagery and natural tropes. While these two poets have often been studied individually in their own right, they have not previously been studied together with the particular focus on beauty. So, in my thesis, through close study of many of their works, I draw out their understandings of beauty and discuss how they relate to each other and to their audience. Iprimarily utilize their most extensive collections, which are Bishop’s The Complete Poems: 1927-1979 and Wilbur’s Collected Poems:1943 - 2004. I also drew from other less anthologized sources and prose work. In my first chapter, I examine Bishop’s work closely, and in my second chapter I analyze Wilbur’s poetry. I conclude that the concept of beauty is similarly important for both poets, but motivates them to different levels of action and commitment,Bishop’s understanding of life being less spiritual than Wilbur’s. I introduce the possibility that beauty represents a positive reality that may prove more inspiring and victorious than the pain and hardship encountered throughout human life.

The Insufficient Void": The Problem of an Earthly Paradise in Wuthering Heights and Dracula"

The aim of my thesis is to chart how death and the spirit world - what might be defined as our living essence - becomes the sites of a new and remarkably subversive Victorian exploration of the supernatural.

The Effect Of Conformity On Economic Decision Making

Inspired by research in the field of behavioral economics as well as social psychology, this study aimed to explore if conformity plays a role in the occurrence of herd behavior in the financial market. Participants received one of nine different versions of a survey either online or on paper. They answered questions related to riskiness when making decisions, dependency on others when making decisions, and investment preferences among other questions. In experimental conditions, participants were told the majority of investors, either sixty percent or eighty percent, invested in a certain stock or won a game. It was predicted that individuals would conform to the group behavior in both experimental conditions with the highest level of conformity in the high pressure to conform condition. Results of experiments revealed that when the overwhelming majority of other investors behaved a certain way (80%), participants were more likely to behave that same way. Results of the third experiment supported previous research stating that emotion affects economic decision-making and facilitates herd behavior.

Fantasy Making the Invisible Visible: Liminality in Neil Gaiman's Neverwhere and American Gods

The purpose of this thesis was to examine the ways in which the fantasy genre is ideally positioned for discussing social issues, such as invisibility and liminality. Elements associated with invisibility, such as poverty, homelessness, and alienation, were explored within two novels by Neil Gaiman: Neverwhere and American Gods. Gaiman's application of these elements within the fantasy genre were juxtaposed with samples from other genres, including Plato's 'Parable of the Cave' and Jennifer Toth's The Mole People. Another aim was to contrast Gaiman's use of the 'beast in the sewer' metaphor with previous renditions of the myth, demonstrating how fantasy, paradoxically, offers a unique and privileged view of reality.

The Lily and the Lotus: Notes on Translation

This critical/creative project considers Stéphane Mallarmé’s critical poems in his 1897 Divagations as an invitation to explore the notion of criticism and the relationship between the conceptual and the nonconceptual aspects of writing and thinking. Informed by Emmanuel Levinas’s ethics of the face, Walter Benjamin’s essay “The Task of theTranslator” and the myth of Orpheus, I consider ways to approach that which may not be said or thought by following Mallarmé’s method of combining poetry and criticism to create a wandering, unclassifiable text where we may imagine the nonconceptual as a remoteness, as the presence of an absence.

Automated Portal Placement for Arthroscopic Hip Surgery

Placing portal incisions during arthroscopic hip surgery presents challenges for surgeons in terms of anatomic accessibility and patient safety. Based on key anatomic landmarks and portal placement information from recent literature, suggested portal incisions were determined. Guidance in the placement of the three most common portal incision locations (anterior, anterolateral, and posterolateral) for arthroscopic surgery; in addition to visual feedback on tool trajectory to the hip joint is provided in real time by a computer aided system for hip arthroscopy. By simplifying the portal placement process, one of the most challenging aspects of arthroscopic hip surgery, an increased use of this minimally invasive technique could be possible. In addition to portal information, improvements to an existing computer aided system for arthroscopic hip surgery, including a new hip model and redesigned mechanical tracking linkage, were completed.