entos: A Quantum Molecular Simulation Package

entos is designed for ab initio MD simulations of molecular and condensed-phase chemical reactions and other processes, with particular focus on mean-field and quantum embedding methods for electronic structure. The entos software package is developed in the C++14 programming language with a structure that enables flexibility (by providing a long-term sustainable platform for development of methods in this area), efficiency (via task-based multi-threaded parallelism), and rigorous software engineering standards

entos: A Quantum Molecular Simulation Package

entos is designed for ab initio MD simulations of molecular and condensed-phase chemical reactions and other processes, with particular focus on mean-field and quantum embedding methods for electronic structure. The entos software package is developed in the C++14 programming language with a structure that enables flexibility (by providing a long-term sustainable platform for development of methods in this area), efficiency (via task-based multi-threaded parallelism), and rigorous software engineering standards

Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR

Eighteen N-aryl-N'-alkyl urea gelators were synthesised in order to understand the effect of head substituents on gelation performance. Minimum gelation concentration values obtained from gel formation studies were used to rank the compounds and revealed the remarkable performance of 4-methoxyphenyl urea gelator 15 in comparison to 4-nitrophenyl analogue 14, which could not be simply ascribed to substituent effects on the hydrogen bonding capabilities of the urea protons. Crystal structure prediction calculations indicated alternative low energy hydrogen bonding arrangements between the nitro group and urea protons in gelator 14, which were supported experimentally by NMR spectroscopy. As a consequence, it was possible to relate the observed differences to interference of the head substituents with the urea tape motif, disrupting the order of supramolecular packing. The combination of unbiased structure prediction calculations with NMR is proposed as a powerful approach to investigate the supramolecular arrangement in gel fibres and help understand the relationships between molecular structure and gel formation

Towards an Economy of Higher Education

This paper draws a distinction between ways thinking and acting, and hence of policy and practice in higher education, in terms of different kinds of economy: economies of exchange and economies of excess. Crucial features of economies of exchange are outlined and their presence in prevailing conceptions of teaching and learning is illustrated. These are contrasted with other possible forms of practice, which in turn bring to light the nature of an economy of excess. In more philosophical terms, and to expand on the picture, economies of excess are elaborated with reference, first, to the understanding of alterity in the work of Emmanuel Levinas and, second, to the idea of Dionysian intensity that is to be found in Nietzsche. In the light of critical comment on some current directions in policy and practice, the implications of these ways of thinking for the administrator, the teacher and the student in higher education are explored

The right to lodge a data protection complaint : ok, but then what? : an empirical study of current practices under the GDPR

Access to data protection remedies constitutes a core element of the enforcement of the General Data Protection Regulation (GDPR). Individuals confronted with a data protection infringement have the right to turn directly to the judiciary (Article 79 of the GDPR), but they have also the right to lodge a complaint with a Data Protection Authority (DPA) (Article 77 of the GDPR). They can lodge a complaint at the Member State of their habitual residence, of their place of work, or of the Member State of the place of the alleged data protection infringement. Data subjects also have the right to an effective judicial remedy against the decisions of DPAs, as well as in case of lack of action or lack of information about the outcome or progress of their complaint (Article 78 of the GDPR). Individuals can decide to mandate certain civil society organisations to represent them in front of DPAs, or in front of courts (Article 80 of the GDPR). This study examines current DPA practices related to their obligation to facilitate the submission of complaints, granting special attention to the connection between this obligation and the right to an effective judicial remedy against DPAs. It combines legal analysis and the observation of DPA websites, together with insights obtained from the online public register of decisions adopted under the ‘one-stop-shop’ mechanism.Published in June 202

Sparse, decorrelated odor coding in the mushroom body enhances learned odor discrimination

Sparse coding may be a general strategy of neural systems for augmenting memory capacity. In Drosophila melanogaster, sparse odor coding by the Kenyon cells of the mushroom body is thought to generate a large number of precisely addressable locations for the storage of odor-specific memories. However, it remains untested how sparse coding relates to behavioral performance. Here we demonstrate that sparseness is controlled by a negative feedback circuit between Kenyon cells and the GABAergic anterior paired lateral (APL) neuron. Systematic activation and blockade of each leg of this feedback circuit showed that Kenyon cells activated APL and APL inhibited Kenyon cells. Disrupting the Kenyon cell–APL feedback loop decreased the sparseness of Kenyon cell odor responses, increased inter-odor correlations and prevented flies from learning to discriminate similar, but not dissimilar, odors. These results suggest that feedback inhibition suppresses Kenyon cell activity to maintain sparse, decorrelated odor coding and thus the odor specificity of memories

Forgotten Sources of Capital for the Family-Owned Business

The recent scandals on Wall Street in the banking and savings and loan industries have created a financial crisis for many family businesses, particularly those in smaller towns and cities. The long-standing personal relationships with financial intermediaries have been altered by the loss of these financial organizations and by heightened government intervention and regulation. To manage the finances of a family business successfully, the owners must reassess forgotten sources of capital for their businesses. This article examines these sources of capital for family businesses in the United States.Yeshttps://us.sagepub.com/en-us/nam/manuscript-submission-guideline