Simulation of Heme using DFT+U: a step toward accurate spin-state energetics

We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case where LDA, GGA, and common hybrid functionals fail to reproduce the experimental magnetic splittings. In particular, the imidazole pentacoordinated heme is incorrectly described as a triplet by all usual DFT flavors. In this study we show that a U parameter close to 4 eV leads to spin transitions and molecular geometries in quantitative agreement with experiments, and that DFT+U represents an appealing tool in the description of iron porphyrin complexes, at a much reduced cost compared to correlated quantum-chemistry methods. The possibility of obtaining the U parameter from first-principles is explored through a self-consistent linear-response formulation. We find that this approach, which proved to be successful in other iron systems, produces in this case some overestimation with respect to the optimal values of U.Comment: To be published in The Journal of Physical Chemistry B 30 pages, 15 figure

An exploratory study of residents' perception of place image: the case of Kavala

Studies on place image have predominantly focused on the tourists’ destination image and have given limited attention to other stakeholders’ perspectives. This study aims to address this gap by focusing on the notion of residents’ place image, whereby it reviews existing literature on residents’ place image in terms of whether common attributes can be identified, and examines the role of community-focused attributes in its measurement. Data collected from a sample of 481 Kavala residents (Greece) were subjected to exploratory and confirmatory factor analysis. The study reveals that the existing measurement tools have typically emphasized destination-focused attributes and neglected community-focused attributes. This study contributes to the residents’ place image research by proposing a more holistic measurement, which consisted of four dimensions: physical appearance, community services, social environment, and entertainment opportunities. The study also offers practical insights for developing and promoting a tourist place while simultaneously enhancing its residents’ quality of life

Residents' place image: a meaningful psychographic variable for tourism segmentation?

While there has been a considerable body of research on tourists’ place image, there remains limited attention on residents’ place image, specifically, in relation to its segmentation utility. This study seeks to address this oversight by a) clustering the local residents based on the image held of a tourism place, and b) exploring the extent to which the identified image-based resident clusters share similar (dissimilar) demographic characteristics and attitude towards tourism development. Empirical analysis was based on a sample of 481 residents of a Greek city. The findings support the utility of residents’ place image as a psychographic segmentation variable revealing the existence of three distinct resident groups - termed “Nature Loving”, “Apathetic” and “Advocate.” Results also suggest that these resident groups exhibit dissimilar demographic characteristics and dissimilar attitude towards tourism. In comparison with other segments, the Apathetic exhibits the least favourable image and the least supportive attitude towards tourism

Love is Louder Rally

Due to inclement weather the Love IS Louder Rally was held in Atrium 1 in the Memorial Union. This event was brought to and a collaboration of the GSA, LGBTQ Center, eXposure, ASA, and HVC. This event had 40 people attendance

Transgender Day Of Remembrance Vigil 2011

Transgender Vigil Day Of Remembrance !! Hosted By: The URI Gay Straight Alliance (GSA) And The GLBT Center! The following event has audio and pictures from the night. Transgender Vigil Day Of Remembrance !! vHosted By: The URI Gay Straight Alliance (GSA) And The GLBT Center! vDate: Monday November 21th 2011 vTime: 7:00pm To 9:00pm vPlace: GLBT Center: Adams Hall Room 111 vOpen For All To Attend!!! J v What Will Be Accomplished At The Event? § Tee Shirt Making @GLBT Center! @7:00pmGLBT Center; GSA; Candle-Lite Walk Around Campus (Starts At Barlow Circle) @8:00pm Ends @9:oopm; Contact Us At [email protected]; *Free! Pizza, Soda, Cookies, etc… Will Be Provided!!!; *Bring Your Own Tee Shirt To Decorate!!; (If You Do Not Have One, We Will Be Selling Them For A Small Price) =]; Joseph A Santiago Coord, GLBT Pgms & Svs; Special Projects President’s Office; VP Com Equity Diversity; Community, Equity& Diversity, Multicultural Center; Kingston RI 02881; 401-874-2894; [email protected]; [email protected]; www.worldvoiceproject.com; http://twitter.com/World_Voic

Framing scholars’ perspectives of practices to address breaches of academic integrity in the Muslim world

Although previous work explained internal and external cultural challenges impacting academic integrity in the Muslim world, to date, no study has specifically examined the attempts and practices by the universities to address these challenges. The objective of this paper was to understand the actions taken by academics and institutions in the Muslim world to address, prevent breaches of academic integrity, and to recommend improvement of these practices. To capture institutional efforts and practices, relevant literature from 2010 to 2021 was reviewed to gather evidence of practices of academic integrity in higher education in the Muslim world. The findings suggest a framework that can be used for evaluation of current practices of academic integrity in the Muslim world, to go beyond plagiarism-focussed prevention, detection, and punishments

Physical activity for children in special school environment

&nbsp;Key Messages1. We assessed children&rsquo;s physical&nbsp;activity (PA) in structured (physical&nbsp;education) and unstructured&nbsp;(recess, lunch, before and after&nbsp;school) periods in special schools&nbsp;and examined its association&nbsp;with modifiable area contextual&nbsp;characteristics.2. Children with disabilities were not&nbsp;highly active, but were more active&nbsp;during recess and lunch periods&nbsp;than at other times including&nbsp;physical education classes.3. Areas were often not accessible&nbsp;during unstructured settings.&nbsp;Children were more active in areas&nbsp;when supervision and organised&nbsp;activities were provided.4. Providing an interactive game&nbsp;during free play did not significantly&nbsp;increase group&rsquo;s PA.5. Children&rsquo;s PA accrual is influenced&nbsp;by contextual characteristics of&nbsp;the school environment. There is a&nbsp;need to make areas more accessible&nbsp;and to use social marketing and&nbsp;programming to attract more users.&nbsp;School and health professionalsshould modify contextual&nbsp;characteristics by providing more&nbsp;direct supervision and organised&nbsp;activities during free play.</div

Dog Ownership and Dog Walking: The Relationship with Exercise, Depression and Hopelessness in Patients with Ischemic Heart Disease

Background: Dog ownership has been associated with increased physical activity in the general adult population. Objective: The objective of this study was to examine dog ownership and dog walking and their relationship with home-based and Phase II cardiac rehabilitation exercise, depression, and hopelessness in patients with ischemic heart disease (IHD). Methods: A total of 122 IHD patients were included in this prospective observational study. Patients completed dog ownership/walking questions during their hospitalization. The Cardiac Rehabilitation Exercise Participation Tool, Patient Health Questionaire-9 (PHQ-9), and State-Trait Hopelessness Scale were completed by mail at 3, 8, or 12 months later. Regression modeling was used to evaluate the significance of dog ownership/walking on exercise, depression and hopelessness. Results: The sample was 34.4% female and had a mean age of 64.7±9.1 years. Forty-two patients (34.4%) reported owning a dog. Patients who owned, but did not walk their dog, reported significantly lower levels of home exercise compared to patients who walked their dogs at least 1 day/week (non-dog walkers: 36.8% vs. dog walkers: 73.9%, p=0.019). The odds of participating in home exercise were significantly higher for dog walkers compared to non-dog walkers (OR 8.1 [1.7, 38.5] vs. 1.0). There were no differences in Phase II cardiac rehabilitation exercise, depression or hopelessness between dog owners and non-dog owners or between dog walkers and non-dog walkers. Conclusions: These findings show a beneficial effect on home-based exercise for those who dog-walk at least 1 day/week. Health care professionals should encourage dog walking to increase dog owners’ physical activity levels

Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering

A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number of electrons $n_e$ involved in hydrogen bonding at varying thermodynamic conditions can be directly obtained from Compton profile differences. Then, we use first-principles simulations to provide a connection between $n_e$ and the number of hydrogen bonds $n_{HB}$. Our study shows that over the broad range studied the relationship between $n_e$ and $n_{HB}$ is linear, allowing for a direct experimental measure of bonding and coordination in water. In particular, the transition to supercritical state is characterized by a sharp increase in the number of water monomers, but also displays a significant number of residual dimers and trimers.Comment: 14 pages, 5 figures, 1 tabl