Production of case studies of the delivery of skills for learning, skills for life and skills for work

This report summarises the main themes to emerge from a study to highlight good practice in delivering practical, applied or vocational learning provision for all pupils

A Tensor Formulation of Second-Order Brillouin-Wigner Perturbation Theory with a Size-Consistent Correlation Energy

Second-order Moller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such as noncovalent interactions, thermochemistry, and dative bonding in transition metal complexes. This divergence problem has reignited interest in Brillouin-Wigner perturbation theory (BWPT), which is regular at all orders but lacks size-consistency and extensivity, severely limiting its application to chemistry. In this work, we propose a generalized tensor formulation of second-order BWPT that recasts the energy denominator as a sum of energy-gap and regularizer tensors, where the regularizer is taken (by ansatz) to be the correlation contribution to the ionization energy of a given occupied orbital. This choice of regularizer leads to a Brillouin-Wigner correlation energy expression that is size-extensive, size-consistent, and invariant to unitary transformations among the occupied or virtual orbitals. Our size-consistent second-order Brillouin-Wigner (scBW2) approach is capable of describing the exact dissociation limit of H2 in a minimal basis set regardless of the spin-polarization of the reference orbitals. More broadly, we find that scBW2 offers improvements relative to MP2 for covalent bond breaking, noncovalent interaction energies, and metal/organic reaction energies, while rivaling coupled-cluster with single and double substitutions (CCSD) for thermochemical properties. Not only does scBW2 offer improvements in transferability relative to empirical energy-gap dependent regularizers, but the ab initio framework that we propose can be used as a guidepost for developments of future Brillouin-Wigner functionals.Comment: 12 pages, 7 figure

Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory

Despite its simplicity and relatively low computational cost, second-order M{\o}ller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such situations, the pairwise-additive correlation energy expression in MP2 is inadequate. Although energy-gap dependent amplitude regularization can substantially improve the accuracy of conventional MP2 in these regimes, the same regularization parameter worsens the accuracy for small molecule thermochemistry and density-dependent properties. Recently, we proposed a repartitioning of Brillouin-Wigner perturbation theory that is size-consistent to second order (BW-s2), and a free parameter ({\alpha}) was set to recover the exact dissociation limit of H$_2$ in a minimal basis set. Alternatively {\alpha} can be viewed as a regularization parameter, where each value of {\alpha} represents a valid variant of BW-s2, which we denote as BW-s2({\alpha}). In this work, we semi-empirically optimize {\alpha} for noncovalent interactions, thermochemistry, alkane conformational energies, electronic response properties, and transition metal datasets, leading to improvements in accuracy relative to the ab initio parameterization of BW-s2 and MP2. We demonstrate that the optimal {\alpha} parameter ({\alpha} = 4) is more transferable across chemical problems than energy-gap-dependent regularization parameters. This is attributable to the fact that the BW-s2({\alpha}) regularization strength depends on all of the information encoded in the t amplitudes rather than just orbital energy differences. While the computational scaling of BW-s2({\alpha}) is iterative $\mathcal{O}(N^5)$, this effective and transferable approach to amplitude regularization is a promising route to incorporate higher-order correlation effects at second-order cost.Comment: 7 pages main text, 7 pages supporting information, 10 figure

Analytical techniques for characterization of raw materials in cell culture media

Raw materials are a critical part of any cell culture medium; therefore, it is of utmost importance to understand and characterize them for high-quality product. The raw material characterization (RMC) program at SAFC focuses on individual screening of raw materials both analytically and biologically. The goal of the program is to develop the best-in-class knowledge base of the raw materials used in SAFC’s media formulations and their impact on performance of products

The Centrality of the Center: Best Practices for Engaging Students on Campus

Communication centers exist primarily as a complementary student service (Strawser, Apostel, Carpenter, Cuny, Dvorak, & Head, 2019). As an integral campus student services, centers must place an overarching emphasis on student engagement. Student engagement, according to NSSE, is the time and effort students put into their educational activities and the institutional deployment of educational resources. Communication centers, to continue to prove their value to institutions, must continue to build programming and initiatives that are worthy of students’ time and get students to participate. To address engagement concerns, the authors of this essay offer ten best practices for building and sustaining student engagement in the communication center. The best practices are universal and transferable, meaning, any center, no matter the vision or the resources, could theoretically implement the ideas

Cortical Thinning and Neuropsychiatric Outcomes in Children Exposed to Prenatal Adversity: A Role for Placental CRH?

Exposure to early life adversity may disrupt the development and maturation of neurons and brain circuits, which, in turn, underlie neurodevelopment and mental illnesses. During fetal life, maternal adversity is conveyed to the developing brain via several molecular signals, including the stress hormone corticotropin releasing hormone (CRH). Employing a large well characterized prospective cohort, we find that fetal exposure to placental-origin CRH levels predicts structural and functional brain outcomes in children. Specifically, elevated placental CRH levels portend thinning of selective cortical regions of exposed individuals, with commensurate cognitive and emotional deficits. Notably, the relations of placental-origin CRH to cortical thinning and childhood symptoms are sex-specific. In view of the established effects of CRH on survival and arborization of cortical neurons, these findings position placental CRH as an important mediator of the consequences of early-life adversity on neuropsychiatric outcomes

Stability analysis of the Martian obliquity during the Noachian era

We performed numerical simulations of the obliquity evolution of Mars during the Noachian era, at which time the giant planets were on drastically different orbits than today. For the preferred primordial configuration of the planets we find that there are two large zones where the Martian obliquity is stable and oscillates with an amplitude lower than 20$^\circ$. These zones occur at obliquities below 30$^\circ$ and above 60$^\circ$; intermediate values show either resonant or chaotic behaviour depending on the primordial orbits of the terrestrial planets