Presentation, Diagnostic Dilemma, and a Novel Approach of Fixing a Cedell's Fracture - A Case Report.

Introduction: Fractures of the posteromedial tubercle of talus are one of the rarer fractures encountered in clinical practice. They mostly present like an ankle sprain which often leads to missed injuries and delayed diagnosis. We present one such case, incorporating the dilemmas associated with its diagnosis, treatment, approach to the treatment and a novel way of fixation and the outcome.

Recent Advances in Cartesian-Grid DFT in Atoms and Molecules.

In the past several decades, (DFT) has evolved as a leading player across a dazzling variety of fields, from organic chemistry to condensed matter physics. The simple conceptual framework and computational elegance are the underlying driver for this. This article reviews some of the recent developments that have taken place in our laboratory in the past 5 years.

The use of algae for environmental sustainability: trends and future prospects.

Algae are photosynthetic prokaryotic or eukaryotic ubiquitously found group of organisms. Their enormous potentiality in coping up with various environmental crises has been well documented. Algae have proven to be ideal for biomonitoring of water pollution and help in removing the pollutants with their process of bioremediation apart from the production of eco-friendly sources of energy.

Charge-Transfer Excitation within a Hybrid-(G)KS Framework through Cartesian Grid DFT.

Organic molecules that exhibit charge-transfer (CT) excited states are known to play an important role in processes linked to electron transfer properties and molecular conductance. In this article, we present a simple technique based on "Becke's excitation theorem" that offers an accurate picture of these electronic states. It expresses the correlated energy splitting between triplet and its corresponding singlet states by a two-electron integral, which is numerically evaluated by our recently developed strategy on Cartesian grid.

A Simple Effective SCF Method for Computing Optical Gaps in Organic Chromophores.

Photoluminescence effects in organic chromophores are of significant importance and requires precise description of low lying excited states. In this communication, we put forward an alternative time-independent DFT scheme for computing lowest single-particle excitation energy, especially for singlet excited state. This adopts a recently developed "virial"-theorem based model of singlet-triplet splitting which requires a DFT calculation on closed shell ground state and a restricted open-shell triplet excited state, followed by a simple integral evaluation.

Practical Aqueous Calcium-Ion Battery Full-Cells for Future Stationary Storage.

There is a pressing need for high-rate cycling and cost-effective stationary energy storage systems in concomitance with the fast development of solar, wind, and other types of renewable sources of energy. Aqueous rechargeable Ca-ion batteries have the potential to meet the growing demands of stationary energy storage devices because they are abundant and safe; they can also be manufactured at a low-cost and have a higher volumetric capacity. In this study, we have demonstrated a low-cost, safe, aqueous Ca-ion battery that is based on a low potential, lower specific weight, polymerized polyaniline as an anode, and a high redox-potential open-framework structured potassium copper hexacyanoferrate as a cathode.

Three-Dimensionally Reinforced Freestanding Cathode for High-Energy Room-Temperature Sodium-Sulfur Batteries.

Room-temperature sodium-sulfur (RT Na-S) battery cathodes suffer from poor conductivity, rapid dissolution of intermediate products, and potentially destructive volume change during cycling. The optimal way to minimize these problems could be a construction of a nanocomposite cathode scaffold combining different components selected for their particular functions. Here, we have combined the excellent electronic conductivity of reduced graphene oxide, polysulfide adsorption ability of the ultrafine manganese oxide nanocrystals, rapid ion/electron dissemination efficiency of nanosized sulfur, and outstanding mechanical stiffness and good electrical conductivity of Na alginate/polyaniline hybrid binder in a single electrode heterostructure.

Efficient HF exchange evaluation through Fourier convolution in Cartesian grid for orbital-dependent density functionals.

We present a purely numerical approach in a Cartesian grid, for efficient computation of the Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm by Liu et al., in 2017, where the rate-determining step is the accurate evaluation of electrostatic potential.

Insights of Diffusion Doping in Formation of Dual-Layered Material and Doped Heterostructure SnS-Sn:SbS for Sodium Ion Storage.

Insights into the formation mechanism of a dual-layered and doped heterostructure material SnS-Sn:SbS are reported. In the presence of mixed alkyl thiols, first nanotubes of SbS were formed, and upon introduction of Sn(IV), SnS was deposited onto the surface of these tubular structures. Upon further annealing at a constant temperature, sluggish transformation resulted in a Sn(II)S-Sn(IV) doped SbS heterostructure, which finally turned to flake-like layered doped SbS nanostructures.

A cadaveric study of the first dorsal compartment of the wrist and its content tendons: anatomical variations in the Indian population.

de Quervain's disease is a commonly encountered problem; its management is multimodal, and often, there is recurrence which is commonly associated with anatomical variation in the first dorsal compartment of the wrist. Our purpose was to find out the anatomical variation of the first dorsal compartment of the wrist in the general population to assess the anatomical basis of de Quervain's disease and its recurrence. In this cadaveric study, 86 wrists in 46 patients were dissected to search out the first dorsal compartment of the wrist and its content tendons, presence of septa in the compartment, and insertion of the tendons.

Clusters of glycolic acid with three to six water molecules.

Semiempirical, ab initio, and density functional theory calculations are used to locate many low-energy minima on the potential energy surfaces of the CH2OHCOOH-(H2O)n complexes with n = 3,4,5,6. In the clusters with three, four, and five water molecules, the lowest-energy structure consists of a (H2O)n complex, not necessarily of lowest energy, hydrogen bonded to the carboxylic group of the glycolic acid. The lowest-energy structure for n = 6 is similar except that the water hexamer is hydrogen bonded to both the carboxylic and alpha-hydroxyl groups of the acid.