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Beyond the Dailey-Townes Model: Chemical Information from the Electric Field Gradient.
J Phys Chem A
January 2025
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS - Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion (). Through the use of relativistic molecular calculations and projection analysis, we decompose the EFG expectation value in terms of atomic reference orbitals. We show how the Dailey-Townes model can be seen as an approximation to our projection analysis.
View Article and Find Full Text PDFThe artificial intelligence-based agricultural field irrigation warning system using GA-BP neural network under smart agriculture.
PLoS One
January 2025
School of Civil and Architectural Engineering, Harbin University, Harbin, China.
This work explores an intelligent field irrigation warning system based on the Enhanced Genetic Algorithm-Backpropagation Neural Network (EGA-BPNN) model in the context of smart agriculture. To achieve this, irrigation flow prediction in agricultural fields is chosen as the research topic. Firstly, the BPNN principles are studied, revealing issues such as sensitivity to initial values, susceptibility to local optima, and sample dependency.
View Article and Find Full Text PDFGlaucoma detection and staging from visual field images using machine learning techniques.
PLoS One
January 2025
School of Optometry and Vision Science, UNSW Sydney, Sydney, New South Wales, Australia.
Purpose: In this study, we investigated the performance of deep learning (DL) models to differentiate between normal and glaucomatous visual fields (VFs) and classify glaucoma from early to the advanced stage to observe if the DL model can stage glaucoma as Mills criteria using only the pattern deviation (PD) plots. The DL model results were compared with a machine learning (ML) classifier trained on conventional VF parameters.
Methods: A total of 265 PD plots and 265 numerical datasets of Humphrey 24-2 VF images were collected from 119 normal and 146 glaucomatous eyes to train the DL models to classify the images into four groups: normal, early glaucoma, moderate glaucoma, and advanced glaucoma.
Seizure detection via reservoir computing in MoS-based charge trap memory devices.
Sci Adv
January 2025
Dipartimento di Elettronica, Informazione e Bioingegneria, Politecnico di Milano and IU.NET, Piazza Leonardo da Vinci 32, 20133 Milano, Italy.
Neurological disorders are a substantial global health burden, affecting millions of people worldwide. A key challenge in developing effective treatments and preventive measures is the realization of low-power wearable systems with early detection capabilities. Traditional strategies rely on machine learning algorithms, but their computational demands often exceed what miniaturized systems can provide.
View Article and Find Full Text PDFVarying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes.
J Phys Chem A
January 2025
University of Göttingen, Institute for Physical Chemistry, Tammannstraße 6, 37077,Göttingen Germany.
Rotational spectroscopy is an excellent tool for structure determination, which can provide additional insights into local electronic structure by investigating the hyperfine pattern due to nuclear quadrupole coupling. Jet-cooled molecules are good experimental benchmark targets for electronic structure calculations, as they are free of environmental effects. We report the rotational spectra of 2-chlorobenzaldehyde, 3-chlorobenzaldehyde, and 4-chlorobenzaldehyde, including a complete experimental description of the nuclear quadrupole coupling constants, which were previously not experimentally determined.
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