Ab initio energies of nonconducting crystals by systematic fragmentation

A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has been adapted to estimate the total electronic energy of crystal lattices. The fragmentation method can be employed with any ab initio electronic structure method and allows optimization of the crystal structure based on ab initio gradients. The method is demonstrated on SiO₂ polymorphs using the Hartree-Fock approximation, second order Moller-Plesset perturbation theory, and the quadratic configuration interaction method with single and double excitations and triple excitations added perturbatively

Design of a sequential in-situ anaerobic/aerobic enhanced bioremedication system for a chlorinated solvent contaminated plume

Thesis (M. Eng.)--Massachusetts Institute of Technology, Dept. of Civil and Environmental Engineering, 1996.Includes bibliographical references (leaves 32-33).by Michael M. Collins.M.Eng

Probing the qudit depolarizing channel

For the quantum depolarizing channel with any finite dimension, we compare three schemes for channel identification: unentangled probes, probes maximally entangled with an external ancilla, and maximally entangled probe pairs. This comparison includes cases where the ancilla is itself depolarizing and where the probe is circulated back through the channel before measurement. Compared on the basis of (quantum Fisher) information gained per channel use, we find broadly that entanglement with an ancilla dominates the other two schemes, but only if entanglement is cheap relative to the cost per channel use and only if the external ancilla is well shielded from depolarization. We arrive at these results by a relatively simple analytical means. A separate, more complicated analysis for partially entangled probes shows for the qudit depolarizing channel that any amount of probe entanglement is advantageous and that the greatest advantage comes with maximal entanglement

Molecular electrostatic potentials by systematic molecular fragmentation

A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water molecule in an internal cavity in the protein ubiquitin

Balancing Audience’s Needs and Producer’s Expectations in Television Serial Drama Programming

The study sheds light on how the TV station executives balance the entertainment needs of its audience and the producers' expectations within a changing digital broadcast environment. The study is anchored on uses and gratification and the encoding and decoding theories. The research employs a mixed-method design by using survey questionnaires (415), FGDs, and in-depth interviews with 5 TV station executives and serial drama fiction producers in Kenya. The results indicate that the station executive takes centre stage to fulfil the urban audience’s needs and the producers’ needs respectively. The station executives contextualize the viewers and the serial drama producers as “profit vessels” and any decision made towards them should culminate in economic benefit to the statio

Automation of a Positron-emission Tomography (PET) Radiotracer Synthesis Protocol for Clinical Production.

The development of new positron-emission tomography (PET) tracers is enabling researchers and clinicians to image an increasingly wide array of biological targets and processes. However, the increasing number of different tracers creates challenges for their production at radiopharmacies. While historically it has been practical to dedicate a custom-configured radiosynthesizer and hot cell for the repeated production of each individual tracer, it is becoming necessary to change this workflow. Recent commercial radiosynthesizers based on disposable cassettes/kits for each tracer simplify the production of multiple tracers with one set of equipment by eliminating the need for custom tracer-specific modifications. Furthermore, some of these radiosynthesizers enable the operator to develop and optimize their own synthesis protocols in addition to purchasing commercially-available kits. In this protocol, we describe the general procedure for how the manual synthesis of a new PET tracer can be automated on one of these radiosynthesizers and validated for the production of clinical-grade tracers. As an example, we use the ELIXYS radiosynthesizer, a flexible cassette-based radiochemistry tool that can support both PET tracer development efforts, as well as routine clinical probe manufacturing on the same system, to produce [18F]Clofarabine ([18F]CFA), a PET tracer to measure in vivo deoxycytidine kinase (dCK) enzyme activity. Translating a manual synthesis involves breaking down the synthetic protocol into basic radiochemistry processes that are then translated into intuitive chemistry "unit operations" supported by the synthesizer software. These operations can then rapidly be converted into an automated synthesis program by assembling them using the drag-and-drop interface. After basic testing, the synthesis and purification procedure may require optimization to achieve the desired yield and purity. Once the desired performance is achieved, a validation of the synthesis is carried out to determine its suitability for the production of the radiotracer for clinical use

The Application of Coaching Techniques to Financial Issues

Financial coaching is emerging as a distinct approach to building personal financial capability. However, the term financial coaching refers to a wide array of interventions. This article reviews the literature in order to define financial coaching. Financial coaching includes helping individuals define financial goals, develop plans of action, and implement steps toward their goals. The coaching approach is designed to help people develop and sustain positive financial behaviors. This article also presents findings from three financial coaching field studies; the results suggest that working with a financial coach increases clients’ ability to focus on their financial goals and engage in positive financial behaviors. Despite these beneficial outcomes, the coaching field faces several challenges including a lack of practice standards and consistent outcomes measures

Local neuropeptide signaling modulates serotonergic transmission to shape the temporal organization of C. elegans egg-laying behavior

Animal behaviors are often composed of distinct alternating behavioral states. Neuromodulatory signals are thought to be critical for establishing stable behavioral states and for orchestrating transitions between them. However, we have only a limited understanding of how neuromodulatory systems act in vivo to alter circuit performance and shape behavior. To address these questions, we have investigated neuromodulatory signaling in the context of Caenorhabditis elegans egg-laying. Egg-laying activity cycles between discrete states-short bursts of egg deposition (active phases) that alternate with prolonged quiescent periods (inactive phases). Here using genetic, pharmacological and optogenetic approaches for cell-specific activation and inhibition, we show that a group of neurosecretory cells (uv1) located in close spatial proximity to the egg-laying neuromusculature direct the temporal organization of egg-laying by prolonging the duration of inactive phases. We demonstrate that the modulatory effects of the uv1 cells are mediated by peptides encoded by the nlp-7 and flp-11 genes that act locally to inhibit circuit activity, primarily by inhibiting vesicular release of serotonin from HSN motor neurons. This peptidergic inhibition is achieved, at least in part, by reducing synaptic vesicle abundance in the HSN motor neurons. By linking the in vivo actions of specific neuropeptide signaling systems with the generation of stable behavioral outcomes, our study reveals how cycles of neuromodulation emanating from non-neuronal cells can fundamentally shape the organization of a behavioral program