The interaction between carboplatin anticancer drug and B12N12 nano-cluster: A computational investigation

This study investigated the interaction between B12N12 nano-cluster and carboplatin complex using B3P86 functional. Two interaction modes between B12N12 nano-cluster and carboplatin complex were considered. The bonding interaction between the B12N12 nano-cluster and carboplatin complex was examined through energy decomposition analysis (EDA). Also, Shubin Liu’s energy decomposition analysis (EDA-SBL) is used to study the source of energy differences between various isomers of B12N12 ... carboplatin complex. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). The quantum theory of atoms in molecules (QTAIM) analysis was applied to assess the Pt-B and Pt-N bonds within B12N12 ... carboplatin complex.

Essential effect of the electrolyte on the mechanical and chemical degradation of LiNi0.8Co0.15Al0.05O2 cathodes upon long-term cycling

Atomic-resolution scanning transmission electron microscopy reveals the initiation and progression mechanism of microcracks and voids in LiNi0.8Co0.15Al0.05O2 (NCA) cathodes upon extended charge/discharge cycles.

Phenotypic Spectrum of Idiopathic Hypogonadotropic Hypogonadism Patients With CHD7 Variants From a Large Chinese Cohort

Purpose Idiopathic hypogonadotropic hypogonadism (IHH) and CHARGE (C, coloboma; H, heart abnormalities; A, choanal atresia, R, retardation of growth and/or development; G, gonadal defects; E, ear deformities and deafness) syndrome are 2 distinct developmental disorders sharing features of hypogonadism and/or impaired olfaction. CHD7 variants contribute to >60% CHARGE syndrome and ~10% IHH patients. A variety of extended CHARGE-like features are frequently reported in CHARGE patients harboring CHD7 variants. In this study, we aimed to systematically analyze the diagnostic CHARGE features and the extended CHARGE-like features in patients with IHH with CHD7 variants. Methods Rare sequencing variants (RSVs) in CHD7 were identified through exome sequencing in 177 IHH probands. Detailed phenotyping was performed in the IHH patients harboring CHD7 variants and their available family members. Results CHD7 RSVs were identified in 10.2% (18/177) of the IHH probands. Two diagnostic CHARGE features, hearing loss and ear deformities, were significantly enriched in patients with CHD7 variants. Furthermore, CHD7 variants were significantly associated with a panel of extended CHARGE-like phenotypes, including mild ocular defects, dyspepsia/gastroesophageal reflux disease and skeletal defects. We also developed a predictive model for prioritizing CHD7 genetic testing in IHH patients. Conclusion CHD7 variants rarely cause isolated IHH. Surveillance of symptoms in CHARGE syndrome-affected organs will facilitate the proper treatment for these patients. Certain clinical features can be useful for prioritizing CHD7 genetic screening.

1,5-Phosphonium betaines from N-triflylpropiolamides, triphenylphosphane, and active methylene compounds

N-Phenyl-N-(trifluoromethylsulfonyl)propiolamides react with triphenylphosphane in the presence of various active methylene compounds CH2XY in a 1:1:1 molar ratio to furnish 1-phosphonium-5-oxabetaines, Ph3P+–C(R)=CH–C(O–)=CXY. These betaines are formed preferentially, but not exclusively, as E-diastereoisomers with respect to the vinylic double bond. In some cases, separation of the two diastereoisomers was achieved by fractionating crystallization. Structure determination by X-ray diffraction analysis revealed marked conformational differences around the CH–C(O–) single bond of E and Z-isomers and extended charge delocalization in the anionic part.

Algorithm to Determine the Knee Point on Capacity Fade Curves of Lithium-Ion Cells

Lithium-ion batteries typically exhibit a transition to a more rapid capacity fade trend when subjected to extended charge–discharge cycles and storage conditions. The identification of the knee point can be valuable to identify the more severe degradation trend, and to provide guidance when scheduling battery replacements and planning secondary uses of the battery. However, a concise and repeatable determination of a knee point has not been documented. This paper provides a definition of the knee point which can be used as a degradation metric, and develops an algorithm to identify it. The algorithm is implemented on various data cases, and the results indicate that the approach provides repeatable knee point identification.

DETERMINATION OF ELECTRIC FIELD IN TERMS OF CURRENT AND CHARGE BY THE CONTINUITY EQUATION APPROACH

To determine an expression for the electric field in terms of current density and charge density is used the continuity equation approach. In this approach, the expression of electric field using scalar and vector potential relates the charge density and current density. The major consequence of these equations is that they visualize how varying electric fields propagate at the speed of light. In Maxwell's electrodynamics, formulated as it is in terms of charge and current densities, a point charge must be regarded as the limit of an extended charge, when the size goes to zero. Hence, the total electric field at the point P is