Alkyl groups in organic molecules are NOT inductively electron-releasing.

It is commonly stated that alkyl groups exert an inductive electron-releasing effect when compared to hydrogen. This information has been given in numerous organic chemistry textbooks over the last 75 years. The evidence for this position is weak, and does not withstand scrutiny, and there is some evidence for the contrary position.

Variability in youth coach concussion education requirements across states.

Background: Youth sports coaches play a critical role in proper concussion recognition and management, reinforcing the need for coach concussion education. As of 2021, most states have statutory and policy measures mandating concussion education for coaches. In practice, these mandates have been enacted through state legislatures and their respective youth sport governing bodies.

The importance of language in describing concussions: A qualitative analysis.

Background: Concussions are mild traumatic brain injuries that are often undiagnosed due to difficulties in identifying symptoms. To minimize the negative sequelae associated with undiagnosed concussion, efforts have targeted improving concussion reporting. However, knowing more about concussions does not indicate how likely an athlete is to report their concussion.

A density-fitting implementation of the density-based basis-set correction method.

This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given basis set by an adapted basis-set correction density functional incorporating the short-range electron correlation effects missing in the basis set, resulting in an accelerated convergence to the complete-basis-set limit. Different basis-set correction density-functional approximations are explored and the complementary-auxiliary-basis-set single-excitation correction is added.

High fat diet-induced maternal obesity in mice impairs peripartum maternal behaviour.

Obesity during pregnancy represents a significant health issue and can lead to increased complications during pregnancy and impairments with breastfeeding, along with long-term negative health consequences for both mother and offspring. In rodent models, diet-induced obesity (DIO) during pregnancy leads to poor outcomes for offspring. Using a DIO mouse model, consisting of feeding mice a high fat diet for 8 weeks before mating, we recapitulate the effect of high pup mortality within the first 3 days postpartum.

Aortic arch replacement with simultaneous antegrade cerebral and systemic perfusion using a single centrifugal pump driven 'split arterial line' extracorporeal circuit design.

The ability to provide antegrade cerebral and systemic perfusion simultaneously may negate the requirement for any prolonged period of circulatory arrest during complex aortic arch reconstruction procedures, depending on the cannulation strategy. We describe the development and successful implementation of a custom 'split arterial line' extracorporeal circuit configuration to facilitate complex aortic surgery. This circuit design offers a wide range of cannulation and perfusion strategies, is safe, adaptable, simple to manage, and avoids the use of roller pumps for blood delivery, which are associated with deleterious haematological complications during prolonged cardiopulmonary bypass cases.

Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes.

A systematic study is made of the accuracy and efficiency of a number of existing quadrature schemes for molecular Kohn-Sham Density-Functional Theory (DFT) using 408 molecules and 254 chemical reactions. Included are the fixed SG-x (x = 0-3) grids of Gill et al., Dasgupta, and Herbert, the 3-zone grids of Treutler and Ahlrichs, a fixed five-zone grid implemented in Molpro, and a new adaptive grid scheme.

Erratum: Fermi Surface Reconstruction and Electron Dynamics at the Charge-Density-Wave Transition in TiSe_{2} [Phys. Rev. Lett. 124, 167602 (2020)].

This corrects the article DOI: 10.1103/PhysRevLett.124.

Polaritonic effects in the vibronic spectrum of molecules in an optical cavity.

We present a new computational framework to describe polaritons, which treats photons and electrons on the same footing using coupled-cluster theory. As a proof of concept, we study the coupling between the first electronically excited state of carbon monoxide and an optical cavity. In particular, we focus on how the interaction with the photonic mode changes the vibrational spectroscopic signature of the electronic state and how this is affected when tuning the cavity frequency and the light-matter coupling strength.

Portable ultrasound assessment of jugular venous pressure is an accurate method for estimating volaemic status in patients with cardiac disease.

Purpose: The objective of this study was to determine whether ultrasound-measured jugular venous pressure (U-JVP) could accurately estimate central venous pressure (CVP).

Methods: This prospective, diagnostic, single-centre study was performed at the Cardiac Intensive Care Unit of the Northern General Hospital, Sheffield, UK. Post-cardiac surgery patients were recruited from January to May 2019.

Discovery of N-Trisubstituted Pyrimidine Derivatives as Type I RET and RET Gatekeeper Mutant Inhibitors with a Novel Kinase Binding Pose.

Mutations of the rearranged during transfection (RET) kinase are frequently reported in cancer, which make it as an attractive therapeutic target. Herein, we discovered a series of N-trisubstituted pyrimidine derivatives as potent inhibitors for both wild-type () RET and RET, which is a resistant mutant for several FDA-approved inhibitors. The X-ray structure of a representative inhibitor with RET revealed that the compound binds in a unique pose that bifurcates beneath the P-loop and confirmed the compound as a type I inhibitor.

Perturbation-adapted perturbation theory.

A new general approach is introduced for defining an optimum zero-order Hamiltonian for Rayleigh-Schrödinger perturbation theory. Instead of taking the operator directly from a model problem, it is constructed to be a best fit to the exact Hamiltonian within any desired functional form. When applied to many-body perturbation theory for electrons, strongly improved convergence is observed in cases where the conventional Fock Hamiltonian leads to divergence or slow convergence.

Real-time alerting system for COVID-19 and other stress events using wearable data.

Early detection of infectious diseases is crucial for reducing transmission and facilitating early intervention. In this study, we built a real-time smartwatch-based alerting system that detects aberrant physiological and activity signals (heart rates and steps) associated with the onset of early infection and implemented this system in a prospective study. In a cohort of 3,318 participants, of whom 84 were infected with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), this system generated alerts for pre-symptomatic and asymptomatic SARS-CoV-2 infection in 67 (80%) of the infected individuals.

Real-time Alerting System for COVID-19 Using Wearable Data.

Early detection of infectious disease is crucial for reducing transmission and facilitating early intervention. We built a real-time smartwatch-based alerting system for the detection of aberrant physiological and activity signals (e.g.

A two-site flexible clamp mechanism for RET-GDNF-GFRα1 assembly reveals both conformational adaptation and strict geometric spacing.

RET receptor tyrosine kinase plays vital developmental and neuroprotective roles in metazoans. GDNF family ligands (GFLs) when bound to cognate GFRα co-receptors recognize and activate RET stimulating its cytoplasmic kinase function. The principles for RET ligand-co-receptor recognition are incompletely understood.

Coupling electrons and vibrations in molecular quantum chemistry.

We derive an electron-vibration model Hamiltonian in a quantum chemical framework and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and we make preliminary steps at applying standard quantum chemical methods to evaluate its properties, including mean-field theory, linear response, and a primitive correlated model. The Hamiltonian can be compared to standard vibronic Hamiltonians, but it is constructed without reference to potential energy surfaces through direct differentiation of the one- and two-electron integrals at a single reference geometry.

Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing.

We introduce a new theoretical and computational framework for treating molecular quantum mechanics without the Born-Oppenheimer approximation. The molecular wavefunction is represented in a tensor-product space of electronic and vibrational basis functions, with electronic basis chosen to reproduce the mean-field electronic structure at all geometries. We show how to transform the Hamiltonian to a fully second-quantized form with creation/annihilation operators for electronic and vibrational quantum particles, paving the way for polynomial-scaling approximations to the tensor-product space formalism.

Fermi Surface Reconstruction and Electron Dynamics at the Charge-Density-Wave Transition in TiSe_{2}.

The evolution of the charge carrier concentrations and mobilities are examined across the charge-density-wave (CDW) transition in TiSe_{2}. Combined quantum oscillation and magnetotransport measurements show that a small electron pocket dominates the electronic properties at low temperatures while an electron and hole pocket contribute at room temperature. At the CDW transition, an abrupt Fermi surface reconstruction and a minimum in the electron and hole mobilities are extracted from two-band and Kohler analysis of magnetotransport measurements.

The Molpro quantum chemistry package.

Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding, and anharmonic vibrational spectra. In addition to conventional input-file specification of calculations, Molpro calculations can now be specified and analyzed via a new graphical user interface and through a Python framework.

Measurement of the Permanent Electric Dipole Moment of the Neutron.

We present the result of an experiment to measure the electric dipole moment (EDM) of the neutron at the Paul Scherrer Institute using Ramsey's method of separated oscillating magnetic fields with ultracold neutrons. Our measurement stands in the long history of EDM experiments probing physics violating time-reversal invariance. The salient features of this experiment were the use of a ^{199}Hg comagnetometer and an array of optically pumped cesium vapor magnetometers to cancel and correct for magnetic-field changes.

MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules.

A new orbital optimization for the multiconfiguration self-consistent field method is presented. This method combines a second-order (SO) algorithm for the optimization of the active orbitals with the first-order super configuration interaction (SCI) optimization of the remaining closed-virtual rotations and is denoted as the SO-SCI method. The SO-SCI method significantly improves the convergence as compared to the conventional SCI method.

Chronic high prolactin levels impact on gene expression at discrete hypothalamic nuclei involved in food intake.

To study the pathological effects of continuous hyperprolactinemia on food intake mechanisms we used female mice that lack dopamine D2 receptors in lactotropes (lacDrd2KO). These mice had lifelong hyperprolactinemia, increased food intake, and gradual development of obesity from 5 to 10 months of age. Ongoing endogenous prolactin signaling in lacDrd2KO mice was evidenced by increased basal phosphorylation of STAT5b in hypothalamic areas related to food intake, such as the arcuate (ARN), dorsomedial (DMN), and ventromedial nuclei.