An Unusual Presentation of Syncope in an Elderly Male Leading to a Diagnosis of an Anomalous Right Coronary Artery.

Various coronary artery anomalies have been identified in modern literature with most being benign in nature. Generally, these anomalous vessels are clinically silent due to their non-obstructive or benign course. It is vital to identify patients with malignant courses of these vessels as their initial presenting symptom might be sudden cardiac death.

Near-Quantitative Predictions of the First-Shell Coordination Structure of Hydrated First-Row Transition Metal Ions Using K-Edge X-ray Absorption Near-Edge Spectroscopy.

The solvation structure of transition metal ions is important for applications in geochemistry, biochemistry, energy storage, and environmental chemistry. We study the X-ray absorption pre-edge and near-edge spectra at the K-edge of a nearly complete series of hydrated first-row transition metal ions with d orbital occupancy from d to d. We optimize all of the structures at the density functional theory (DFT) level with explicit solvation and then compute the pre-edge X-ray absorption spectra with time-dependent DFT (TDDFT) and restricted active space second-order perturbation theory (RASPT2).

Investigations of Bis(alkylthiocarbamato)copper Linkage Isomers.

Linkage isomers are coordination compounds with the same composition but different donor atoms, resulting in distinct physical and electronic structures. A pair of linkage isomers, and , derived from phenylglyoxal bis(ethylthiocarbamate) were synthesized, isolated, and characterized by structural, electrochemical, and spectroscopic methods. The isomers are stable in solution under ambient conditions, but converts to in acid, consistent with quantum-chemical calculations.

Learning intermolecular forces at liquid-vapor interfaces.

By adopting a perspective informed by contemporary liquid-state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. We find that neural network potentials based on local representations of atomic environments are capable of describing some properties of liquid-vapor interfaces but typically fail for properties that depend on unbalanced long-ranged interactions that build up in the presence of broken translation symmetry. These same interactions cancel in the translationally invariant bulk, allowing local neural network potentials to describe bulk properties correctly.

Arterio-Duodenal Fistula: A Rare Complication of Laparoscopic Choledochal Cyst Excision.

Choledochal cysts (CDC) are rare biliary tract anomalies characterized by congenital dilatation of the extrahepatic and/or intrahepatic bile ducts. CDC excision with hepatico-enterostomy is the preferred surgery in modern era. Perioperative blood loss in a case of laparoscopic choledochal cyst excision (LCCE) is usually minimal and managed by conservative treatment such as blood transfusion and correction of coagulation factors.

Macrodystrophia lipomatosa with fibrolipomatous hamartoma of medial plantar nerve and lipomatosis of thigh.

Macrodystrophia lipomatosa (MDL) is a rare congenital non-hereditary condition characterised by an abnormal overgrowth of mesenchymal tissue of a digit or an extremity. Although MDL is interchangeably described by terms such as macrodactyly and macrosomia, the entity has to be differentiated from other acquired and hereditary causes of macrodactyly. Rare association with osteochondromas and lipomas in other parts of the body has also been reported.

Supersaturated calcium carbonate solutions are classical.

Mechanisms of CaCO nucleation from solutions that depend on multistage pathways and the existence of species far more complex than simple ions or ion pairs have recently been proposed. Herein, we provide a tightly coupled theoretical and experimental study on the pathways that precede the initial stages of CaCO nucleation. Starting from molecular simulations, we succeed in correctly predicting bulk thermodynamic quantities and experimental data, including equilibrium constants, titration curves, and detailed x-ray absorption spectra taken from the supersaturated CaCO solutions.

Mass density fluctuations in quantum and classical descriptions of liquid water.

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity.

Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air-water interface.

The dissociation and decomposition reactions of carbonic acid (H2CO3) in bulk water have been thoroughly studied, but little is known about its reactivity at the air-water interface. Herein, we investigate the dissociation reaction of H2CO3 at the air-water interface using ab initio molecular dynamics and metadynamics. Our results indicate that H2CO3 (pKa = 3.