Investigating pharmacokinetic profiles of using machine learning and PBPK modelling.

Physiologically based pharmacokinetic (PBPK) modeling serves as a valuable tool for determining the distribution and disposition of substances in the body of an organism. It involves a mathematical representation of the interrelationships among crucial physiological, biochemical, and physicochemical parameters. A lack of the values of pharmacokinetic parameters can be challenging in constructing a PBPK model.

Crystallographic and Spectroscopic Investigations on Oxidative Coordination in the Heteroleptic Mononuclear Complex of Cerium and Benzoxazine Dimer.

Among lanthanide-based compounds, cerium compounds exhibit a significant role in a variety of research fields due to their distinct tetravalency, high economic feasibility, and high stability of Ce(IV) complexes. Herein, a systematic investigation of crystallographic information, chemical properties, and mechanistic formation of the novel Ce(IV) complex synthesized from cerium(III) nitrate hexahydrate and 2,2'-(methylazanediyl)bis(methylene)bis(4-methylphenol) (MMD) ligand has been explored. According to the analysis of the crystallographic information, the obtained complex crystal consists of the Ce(IV) center coordinated with two nitrate ligands and two bidentate coordinated (-protonated and O,O-deprotonated) MMD ligands.

Crystal structure and Hirshfeld surface analysis of the product of the ring-opening reaction of a di-hydro-benzoxazine: 6,6'-[(cyclo-hexyl-aza-nedi-yl)bis-(methyl-ene)]bis-(2,4-di-methyl-phenol).

In the title unsymmetrical tertiary amine, CHNO, which arose from the ring-opening reaction of a di-hydro-benzoxazine, two 2,4-di-methyl-phenol moieties are linked by a 6,6'-(cyclo-hexyl-aza-nedi-yl)-bis-(methyl-ene) bridge: the dihedral angle between the dimethyl-phenol rings is 72.45 (7)°. The cyclo-hexyl ring adopts a chair conformation with the exocyclic C-N bond in an equatorial orientation.

A gold coated polystyrene ring microarray formed by two-step patterning: construction of an advanced microelectrode for voltammetric sensing.

A two-step patterning process was developed based on nanosphere lithography and plasma etching to fabricate an array of electrodes with two different gold ring structures: the arrays of Au micro-ring electrode (Au-MRE) and Au covered with polystyrene micro-ring electrode (Au-PS-MRE). The Au-MRE structure was fabricated by etching a monolayer of polystyrene (PS) spheres on indium tin oxide (ITO) surface to generate PS rings on ITO glass. PS rings served as a mask in secondary etching for blocking an interaction of oxygen plasma and ITO surface to create a ring-patterned ITO surface.

Mechanical strain can switch the sign of quantum capacitance from positive to negative.

Quantum capacitance is a fundamental quantity that can directly reveal many-body interactions among electrons and is expected to play a critical role in nanoelectronics. One of the many tantalizing recent physical revelations about quantum capacitance is that it can possess a negative value, hence allowing for the possibility of enhancing the overall capacitance in some particular material systems beyond the scaling predicted by classical electrostatics. Using detailed quantum mechanical simulations, we found an intriguing result that mechanical strains can tune both signs and values of quantum capacitance.

Anomalous piezoelectricity in two-dimensional graphene nitride nanosheets.

Piezoelectricity is a unique property of materials that permits the conversion of mechanical stimuli into electrical and vice versa. On the basis of crystal symmetry considerations, pristine carbon nitride (C3N4) in its various forms is non-piezoelectric. Here we find clear evidence via piezoresponse force microscopy and quantum mechanical calculations that both atomically thin and layered graphitic carbon nitride, or graphene nitride, nanosheets exhibit anomalous piezoelectricity.

Boron nitride-graphene nanocapacitor and the origins of anomalous size-dependent increase of capacitance.

Conventional wisdom suggests that decreasing dimensions of dielectric materials (e.g., thickness of a film) should yield increasing capacitance.