Knowledge is power: Quantum chemistry on novel computer architectures

In the first chapter of this thesis, a background of fundamental quantum chemistry concepts is provided. Chapter two contains an analysis of the performance and energy efficiency of various modern computer processor architectures while performing computational chemistry calculations. In chapter three, the processor architectural study is expanded to include parallel computational chemistry algorithms executed across multiple-node computer clusters. Chapter four describes a novel computational implementation of the fundamental Hartree-Fock method which significantly reduces computer memory requirements. In chapter five, a case study of quantum chemistry two-electron integral code interoperability is described. The final chapters of this work discuss applications of quantum chemistry. In chapter six, an investigation of the esterification of acetic acid on acid-functionalized silica is presented. In chapter seven, the application of ab initio molecular dynamics to study the photoisomerization and photocyclization of stilbene is discussed. Final concluding remarks are noted in chapter eight

Epilepsy surgery: How accurate are multidisciplinary teams in predicting outcome?

AbstractBackgroundSince epilepsy surgery is an elective procedure, patients need to weigh the risks of the procedure against the likely outcome if they are to make an informed decision to proceed. The aim of this study was to examine the accuracy of multidisciplinary team predictions of postoperative outcome in epilepsy surgery candidates.MethodsAn experienced multidisciplinary team provided preoperative predictions of postoperative outcome in 94 temporal lobe epilepsy patients who subsequently proceeded to surgery and were followed up one year later.ResultsTeam predictions of postoperative outcome were generally accurate for groups of patients judged to have a 30%, 40%, 50% or 60% chance of becoming seizure free. Team estimates of odds tended to regress towards the mean. Logistic regression analyses were more accurate than the team estimates in identifying patients with a very good (>70%) or very poor (<20%) chance of complete seizure freedom. Non localising scalp EEG, necessitating the need for an invasive EEG study prior to surgery was a significant predictor of poor postoperative outcome in this series.ConclusionsProbabilities based on logistic regression models may augment and improve the accuracy of clinical estimates of postoperative outcome in patients with a very good or very poor chance of being rendered seizure free by surgery, by counteracting the tendency of regression towards the mean in team decision making

An embedded mixed-methods study highlighted a lack of discussions on retention in clinical trial consultations

Acknowledgments The authors would like to acknowledge the trial participants, Surgeons and Research Nurses for agreeing to be audio-recorded as part of the main trial. Thanks also to Professor Craig Ramsay and Mr Irfan Ahmed the Chief Investigators of the trial. Thanks also to Karen Innes the Trial Manager and Becky Bruce the Data Coordinator for their support of the study. Ethics approval and consent to participate: This study was approved through the parent trial from NHS North of Scotland Research Ethics Committee (16/NS/0053). Informed consent was obtained from all participants. Declarations of interest: None. Role of funding source: KG held a Medical Research Council UK Methodology Fellowship during the delivery of this project (MR/L01193X/1). The Health Services Research Unit, Institute of Applied Health Sciences (University of Aberdeen), is core-funded by the Chief Scientist Office of the Scottish Government Health and Social Care Directorates. The funders had no involvement in study design, collection, analysis and interpretation of data, reporting or the decision to publish.Peer reviewedPostprin

Disney\u27s Internship Program: More than Hands-On Experience

The vast majority of hospitality management programs require students to participate in a hands-on work experience, which helps bridge the gap between theory and practice, providing the student with an opportunity to practice the theory learned in the classroom. The Walt Disney World Co. developed, implemented, and operates one of the most successful internship programs in the hospitality industry. It recognizes the need for business practitioners to become more involved in the education of future hospitality managers. The authors summarize the company\u27s program and offer suggestions for other employers looking to give interns more than hands-on experience

Preparing the “New” Biologist of the Future: Student Research at the Interface of Mathematics and Biology

We describe a unique Research Experience for Undergraduates and Research Experience for Veterinary students summer program at the National Institute for Mathematical and Biological Synthesis on the campus of the University of Tennessee, Knoxville. The program focused on interdisciplinary research at the interface of biology and mathematics. Participants were selected to work on projects with a biology mentor and a mathematics mentor in an environment that promoted collaboration outside of the students' respective disciplines. There were four research projects with teams of four participants and two faculty mentors. The participants consisted of a mixture of 10 undergraduates in biology- and mathematics-related disciplines, four veterinary students, and two high-school teachers. The activities included lectures on both the biological and mathematical backgrounds of the projects, tutorials for software, and sessions on ethics, graduate school, and possible career paths for individuals interested in biology and mathematics. The program was designed to give students the ability to actively participate in the scientific research process by working on a project, writing up their results in a final report, and presenting their work orally. We report on the results of our evaluation surveys of the participants