Chemical Reactivity Theory (CRT) contains reactivity indices defined as first and second derivatives of ground-state properties with respect to electron number such as the electronegativity and the hardness. This necessitates use of the Perdew, Parr, Levy, and Balduz (PPLB) version of noninteger density-functional theory (NIDFT) to provide a basis for CRT in DFT. However, the PPLB NIDFT yields ...

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving th...

Amino acids and peptides have the potential to perform as corrosion inhibitors. The chemical reactivity descriptors that arise from Conceptual DFT for the twenty natural amino acids have been calculated by using the latest Minnesota family of density functionals. In order to verify the validity of the calculation of the descriptors directly from the HOMO and LUMO, a comparison has been performe...

This paper presents a new approach to representation discovery in reinforcement learning (RL) using basis adaptation. We introduce a general framework for basis adaptation as nonlinear separable least-squares value function approximation based on finding Fréchet gradients of an error function using variable projection functionals. We then present a scalable proximal gradientbased approach for b...

To evaluate the metabolic differences between Atlantic salmon (Salmo salar) parr and smolts and the effect of rearing environment, we examined metabolic enzyme activity in white muscle, liver, and heart in streamand hatcheryreared juveniles. Spring increases in gill Na+,K+-ATPase (3.5-fold) and cardiosomatic index (37–69%) and decreases in condition factor (~17%) occurred in smolts, but not in ...

The dual diene/1,3-dipolar character of 1-H-imidazole 3-oxide, HIO 1, allows this compound toparticipate in a competitive Diels-Alder (DA)/1,3-dipolar cycloaddition (13DC) reaction toward C=Sdouble bond of the electro-deficient sulfonyl methane SFM 2. The B3LYP/6-311++G(d,p) calculatedrelative Gibbs free energies indicate that among the studied 13DC and DA reactions, former iscompletely preferr...

Rainbow trout (Oncorhynchus mykiss) display longitudinal and developmental shifts in muscle relaxation rate. This study aimed to determine the role of variations in parvalbumin content in modulating muscle relaxation. Parvalbumin is a low molecular weight protein that buffers myoplasmic Ca2+ and enhances muscle relaxation. In some fish, longitudinal variations in muscle relaxation have been lin...

Implantation of testosterone pellets in the brain or pituitary of male and female parr caused an increase in pituitary gonadotropin, and in males tended to stimulate spermatogenesis. The most effective implant locations were the nucleus lateral tuberis in the ventrobasal hypothalamus and the pituitary. This influence of testosterone on the brain and pituitary may be involved in control of preco...