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This article aims to reduce harm and improve patient safety in dentistry by providing evidence-based guidance on the prevention, recognition, management, and reporting of sodium hypochlorite injuries occurring in the course of endodontic dental treatment. In contrast to previous publications all types of sodium hypochlorite harm and near-harm events in the dental setting are considered, to offer the reader an all-encompassing clinical guide for reference.

The objectives of these experiments were to determine the relationship between maintenance requirements and energy partitioned to maternal tissue or milk production in limit-fed Angus cows and to determine the relationship between retained energy during the lactation period to dry-period voluntary forage intake (VDMI). Twenty-four mature fall-calving Angus cows were used in a 79-d study during late lactation to establish daily metabolizable energy required for maintenance (ME m ). Cows were individually fed daily a mixed diet (2.62 Mcal MEl/kg, 18.2% crude protein) to meet energy and protein requirements of 505 kg beef cows producing 8.2 kg milk daily. If cow BW changed by ±9 kg from initial BW, daily feed intake was adjusted to slow BW loss or reduce BW gain. Milk yield and composition were determined on 3 occasions throughout the study. Maintenance was computed as metabolizable energy intake minus retained energy assigned to average daily maternal tissue energy change, average daily milk energy yield, and average daily energy required for pregnancy. After calves were weaned, cows were fed a low-quality grass hay diet (8.2% crude protein, 65% NDF) and VDMI was measured for 21 days. Lactation maintenance energy was 83% the default value recommended by NASEM (2016. Nutrient Requirements of Beef Cattle: Eighth Revised Edition.) for lactating Angus cows. Increasing lactation-period retained energy (decreasing BW loss and increasing milk energy yield) was associated with lower maintenance energy requirements ( P < 0.01; R 2 = 0.92). Increased residual daily gain during lactation was associated with lower lactation maintenance energy requirements ( P = 0.05; R 2 = 0.17). Post-weaning VDMI was not related to late-lactation milk energy production, although sensitive to lactation period BCS and BW loss. These results contradict previous reports, suggesting that maintenance requirements increase with increasing milk yield., (© The Author(s) 2022. Published by Oxford University Press on behalf of the American Society of Animal Science.)

The electronic structure and photoinduced electron transfer processes in a K(+) fluorescent sensor that comprises a 4-amino-naphthalimide derived fluorophore with a triazacryptand ligand is investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) in order to rationalize the function of the sensor. The absorption and emission energies of the intense electronic excitation localized on the fluorophore are accurately described using a ΔSCF Kohn-Sham DFT approach, which gives excitation energies closer to experiment than TDDFT. Analysis of the molecular orbital diagram arising from DFT calculations for the isolated molecule or with implicit solvent cannot account for the function of the sensor, and it is necessary to consider the relative energies of the electronic states formed from the local excitation on the fluorophore and the lowest fluorophore → chelator charge transfer state. The inclusion of solvent in these calculations is critical since the strong interaction of the charge transfer state with the solvent lowers its energy below the local fluorophore excited state making a reductive photoinduced electron transfer possible in the absence of K(+), while no such process is possible when the sensor is bound to K(+). The rate of electron transfer is quantified using Marcus theory, which gives a rate of electron transfer of k(ET) = 5.98 × 10(6) s(-1).

The binding within the ethene-argon and formaldehyde-methane complexes in the ground and electronically excited states is studied with equation of motion coupled cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (MP2) and density functional theory with dispersion corrections (DFT-D). Electronically excited states are studied within MP2 and Kohn-Sham DFT formalisms by exploiting a procedure called the maximum overlap method that allows convergence of the relevant self-consistent field equations to higher energy (or excited state) solutions. Potential energy curves computed using MP2 are in good agreement with the EOM-CCSD calculations for both the valence and Rydberg excited states studied. For the DFT-D approach, B3LYP-D3/aug-cc-pVTZ calculations are found to be in agreement with EOM-CCSD for the ground and valence excited states. However, for the π3s Rydberg state of ethene-argon and the n3s Rydberg state of formaldehyde-methane significant deviation is observed, and this disagreement with EOM-CCSD is present for a variety of DFT-D based approaches. Variation of the parameters within the D2 dispersion correction results in closer agreement with EOM-CCSD for the Rydberg states but demonstrates that a different parameterisation from the ground state is required for these states. This indicates that time-dependent density functional theory calculations based upon a DFT-D reference may be satisfactory for excitations to valence states, but will potentially be inaccurate for excitations to Rydberg states, or more generally states where the nature of the electron density is significantly different from the ground state.

Absorption and emission spectra arising from the lowest energy transition in BODIPY have been simulated in the gas phase and water using a quantum mechanics/molecular mechanics (QM/MM) approach. Kohn-Sham density functional theory (DFT) is used to calculate both ground (So) and first excited (S1) states using the maximum overlap method to obtain the S1 state. This approach gives ground and excited state structures in good agreement with structures found using multiconfigurational perturbation theory (CASPT2). Application of a post-self-consistent field spin-purification relationship also yields transition energies in agreement with CASPT2 and available experimental data. Spectral bands were simulated using many structures taken from ab initio molecular dynamics simulations of the ground and first excited states. In these simulations, DFT is used for BODIPY, and in the condensed phase simulations the water molecules are treated classically. The resulting spectra show a blue shift of 0.3 eV in both absorption and emission bands in water compared to the gas phase. A Stokes shift of about 0.1 eV is predicted, and the width of the emission band in solution is significantly broader than the absorption band. These results are consistent with experimental data for BODIPY and closely related dyes, and demonstrate how both absorption and emission spectra in solution can be simulated using a quantum mechanical treatment of the electronic structure of the solute.