We develop a new general code to automatically derive exact analytical kinetic energy operators in terms of polyspherical coordinates. Computer procedures based on symbolic calculations are implemented. Sets of orthogonal or non-orthogonal vectors are used to parametrize the molecular systems in space. For each set of vectors, and whatever the size of the system, the exact analytical kinetic energy operator (including the overall rotation and the Coriolis coupling) can be derived by the program. The correctness of the implementation is tested for different sets of vectors and for several systems of various sizes.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3675163 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
A scaling law to model the effectiveness of identification techniques.
Nat Commun
January 2025
Data Science Institute, Imperial College London, London, UK.
AI techniques are increasingly being used to identify individuals both offline and online. However, quantifying their effectiveness at scale and, by extension, the risks they pose remains a significant challenge. Here, we propose a two-parameter Bayesian model for exact matching techniques and derive an analytical expression for correctness (κ), the fraction of people accurately identified in a population.
View Article and Find Full Text PDFCombination of anaerobic digestion and sludge biochar for bioenergy conversion: Estimation and evaluation of energy production, CO emission, and cost analysis.
J Environ Manage
January 2025
Bioenergy Research Institute - IPBEN, UNESP, Institute of Chemistry, Araraquara, SP, Brazil; São Paulo State University (UNESP), Institute of Chemistry, Campus Araraquara, Department of Engineering, Physics and Mathematics, Rua Prof. Francisco Degni, 55, 14800-900, Araraquara, SP, Brazil. Electronic address:
Waste-to-energy technologies involve the conversion of several wastes to useful energy forms like biogas and biochar, which include biological and thermochemical processes, as well as the combination of both systems. Assessing the economic and environmental impacts is an important step to integrate sustainability and economic viability at anaerobic digestion systems and its waste management. Energy production, CO emissions, cost analysis, and an overall process evaluation were conducted, relying on findings from both laboratory and pilot-scale experiments.
View Article and Find Full Text PDFFactors associated with death among indigenous and non-indigenous pregnant and postpartum women hospitalized for COVID-19 in Brazil.
Cien Saude Colet
December 2024
Fundação Oswaldo Cruz (Fiocruz-MS). Campo Grande MS Brasil.
The present article aimed to analyze the association between sociodemographic and hospitalization characteristics with the outcome of indigenous and non-indigenous pregnant and postpartum women, as well as factors associated with deaths among indigenous women hospitalized for Severe Acute Respiratory Syndrome (SARS) due to COVID-19 in Brazil. This is a cross-sectional and analytical study, with secondary data of pregnant and postpartum women of reproductive age, classified into race/skin color (indigenous and non-indigenous), extracted from the Obstetric Observatory, which uses data from the Influenza Epidemiological Surveillance Information System. The outcome variables were analyzed using the chi-square test or Fisher's exact test, and logistic regression was performed for the factors associated with the death of indigenous people.
View Article and Find Full Text PDFSport practice and hemorrhoidal disease: results from a self-assessment questionnaire among athletes.
Int J Colorectal Dis
January 2025
Department of Biotechnological and Applied Clinical Sciences, University of L'Aquila, L'Aquila, Italy.
Background: Hemorrhoidal disease (HD) is a common proctologic disease. Dietary and lifestyle play a role in the genesis of the disease or in its progression to more severe forms, although the exact mechanism is still not fully understood. We performed a pilot observational cross-sectional analytical association study to evaluate the possible association between sport activities and HD.
View Article and Find Full Text PDFZein Nanoparticles-Loaded Flavonoids-Rich Fraction from : Potential Antileishmanial Applications.
Pharmaceutics
December 2024
PostGraduate Program in Chemistry, Center for Exact Sciences and Technology (CCET), UFMA-Federal University of Maranhão, São Luís 65080-805, Brazil.
Leishmaniasis, caused by protozoa of the genus , is a major global health issue due to the limitations of current treatments, which include low efficacy, high costs, and severe side effects. This study aimed to develop a more effective and less toxic therapy by utilizing zein nanoparticles (ZNPs) in combination with a nonpolar fraction (DCMF) from (Syn. ), a plant rich in dimeric flavonoids called brachydins.
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!