Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model.

The polarizable density embedding (PDE) model is a focused QM/QM fragment-based embedding model designed to model solvation effects on molecular properties. We extend the PDE model to include exchange and nonadditive exchange-correlation (for DFT) in the embedding potential in addition to the existing electrostatic, polarization, and nonelectrostatic effects already present. The resulting model, termed PDE-X, yields localized electronic excitation energies that accurately capture the range dependence of the solvent interaction and gives close agreement with full quantum mechanical (QM) results, even when using minimal QM regions.

FindICI: Using machine learning to detect linguistic inconsistencies between code and natural language descriptions in infrastructure-as-code.

Linguistic anti-patterns are recurring poor practices concerning inconsistencies in the naming, documentation, and implementation of an entity. They impede the readability, understandability, and maintainability of source code. This paper attempts to detect linguistic anti-patterns in Infrastructure-as-Code (IaC) scripts used to provision and manage computing environments.

Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and -nitrophenolate in Water.

The polarizable density embedding model is combined with the multiconfigurational self-consistent field and MC-srDFT electronic structure methods to calculate solvatochromic shifts of the n-π* absorption of acrolein and the π-π* absorption of the -nitrophenolate anion in aqueous solution. Differences between linear-response (LR) and state-specific (SS) solvent shifts are analyzed by assessing the contributions of different terms in the solvent potential. This comparison shows that the differences are not only due to the intrinsically different response of LR and SS excitation energies to the polarizability of the environment but also due to a different response to the static part of the environment potential.

Dipolar Dispersion Forces in Water-Methanol Mixtures: Enhancement of Water Interactions upon Dilution Drives Self-Association.

Mixtures of short-chain alcohols and water produce anomalous thermodynamic and structural quantities, including molecular segregation into water-rich and alcohol-rich components. Herein, we used molecular dynamics simulations with polarizable models to investigate interactions that could drive the self-association of water molecules in mixtures with methanol (MeOH). As water was diluted with MeOH, significant changes in the distribution of molecules and solvation properties occurred, where water exhibited a clear preference for self-association.

Implementation of the small bites closure of abdominal midline incisions in clinical practice is correlated with a reduction in surgical site infections.

Background: Small steps wound closure of midline laparotomy has been reported to decrease the incidence of incisional hernia development in two randomized controlled trials. The aim of the present study was to evaluate the effect of implementing the small steps wound closure technique in clinical practice with regards to the development of incisional ventral hernia (IVH) and surgical site infections (SSI) in clinical practice.

Methods: Implementation of the small steps wound closure technique using the small tissue bites technique as the standard closure technique for abdominal midline incisions in our clinical practice was done in March 2015.