An alternative way of calculating the Fukui function and the partial derivative of second order of the electronic density with respect to the number of electrons N is presented, the new formulas agree with the usual ones but only in cases without degeneracy. The new operative formulas are more general than the previous ones and are the right ones for those problematic cases where one or both of the frontier molecular orbitals are degenerate. Finally, we present a new way of applying the finite difference approximation that leads to more realistic results than the usual formulas. Graphical abstract A new way of calculating the Fukui function is presented that results in a new operative formula of the function. It has also been obtained the partial derivative of second order of the electronic density with respect to the number of electrons N, and it agree with the usual formula of the dual descriptor function but only in cases without degeneration.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-019-4000-0 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Lyme neuroborreliosis in Japan: Borrelia burgdorferi sensu lato as a cause of meningitis of previously undetermined etiology in hospitalized patients outside of the island of Hokkaido, 2010-2021.
Eur J Neurol
January 2025
Department of Clinical Laboratory and Internal Medicine, National Center of Neurology and Psychiatry, Tokyo, Japan.
Background And Purpose: Clinical manifestations of Lyme borreliosis (LB), caused by Borrelia burgdorferi sensu lato (Bbsl), include erythema migrans, Lyme neuroborreliosis (LNB), carditis, and arthritis. LB is a notifiable disease in Japan with <30 surveillance-reported LB cases annually, predominately from Hokkaido Prefecture. However, LB, including LNB, may be under-diagnosed in Japan since diagnostic tests are not readily available.
View Article and Find Full Text PDFExpression of NKp46 and other activating inhibitory receptors on uterine endometrial NK cells in females with various reproductive failures: A review.
Reprod Med Biol
January 2025
Department of Obstetrics and Gynecology School of Medicine, Hyogo Medical University Nishinomiya Hyogo Japan.
Background: Uterine endometrial natural killer (uNK) cells represent major leukocytes in the mid-secretory phase of the cell cycle, and their number is further increased during early pregnancy. The activating and inhibitory receptors expressed on their surface mediate various functions of uNK cells, such as cytotoxicity, cytokine production, spiral artery remodeling, and self-recognition.
Methods: This study reviewed the most recent information (PubMed database, 175 articles included) regarding the activating and inhibitory receptors on uNK cells in human females with healthy pregnancies and the evidence indicating their significance in various reproductive failures.
Relationship between kidney function and healthy life expectancy: A historical cohort study.
BMC Nephrol
January 2025
Department of Nephrology and Rheumatology, Graduate School of Medical Sciences, Kanazawa University, Ishikawa, 920-8641, Japan.
Background: The impact of chronic kidney disease (CKD) on healthy life expectancy and healthcare costs requires research. This study examined associations between CKD and healthy life expectancy, and its economic burden.
Methods: This study of community-dwelling adults residing in Hakui City, Ishikawa Prefecture, Japan used data from the National Health Insurance database between 2012 and 2022.
Biosynthesis of lactacystin as a proteasome inhibitor.
Commun Chem
January 2025
Graduate School of Engineering, Hokkaido University, N13-W8, Kita-ku, Sapporo, Hokkaido, 060-8628, Japan.
Lactacystin is an irreversible proteasome inhibitor isolated from Streptomyces lactacystinicus. Despite its importance for its biological activity, the biosynthesis of lactacystin remains unknown. In this study, we identified the lactacystin biosynthetic gene cluster by gene disruption and heterologous expression experiments.
View Article and Find Full Text PDFAnti-inflammatory effect of Angiotensin 1-7 in white adipose tissue.
Adipocyte
December 2025
Department of Pediatrics, Graduate School of Medical Science, Kyoto Prefectural University of Medicine, Kyoto, Japan.
Obesity is a global health concern that promotes chronic low-grade inflammation, leading to insulin resistance, a key factor in many metabolic diseases. Angiotensin 1-7 (Ang 1-7), a component of the renin-angiotensin system (RAS), exhibits anti-inflammatory effects in obesity and related disorders, though its mechanisms remain unclear. In this study, we examined the effect of Ang 1-7 on inflammation of white adipose tissue (WAT) in dietary-induced obese mice.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!