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Theoretical evidence of the CO reduction by a Mo-based complex: a DFT study based on the reaction force decomposed into four components.
J Mol Model
March 2025
Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello (UNAB), Av. República 275, Santiago, 8370146, Región Metropolitana, Chile.
Context: The conversion of carbon dioxide into methanoic acid through direct hydrogenation with H in the gas phase implies overcoming a high activation energy (more than 60 kcal mol ) that makes the process kinetically infeasible. In this study, the use of the [(PY Me )Mo(III)(H)(OH)] complex instead of H lowered the activation energy of the hydrogenation by 98.5%.
View Article and Find Full Text PDFThis study presents a novel deep learning approach for surface electromyography (sEMG) gesture recognition using stacked autoencoder neural network (SAE)s. The method leverages hierarchical representation learning to extract meaningful features from raw sEMG signals, enhancing the precision and robustness of gesture classification.•Feature Extraction and Classification MODWT Decomposition: The sEMG signals were decomposed using the MODWT DECOMPOSITION(Maximal Overlap Discrete Wavelet Transform) to capture various frequency components.
View Article and Find Full Text PDFSimulation of organic acid migration and transformation in Mangrove soils based on soil column experiments.
Sci Rep
March 2025
School of Space and Earth Sciences, Beihang University, Beijing, 100191, China.
The practice of directly applying unfermented and decomposed organic matter to plants is rare in the growth process of terrestrial plants. The organic matter content at the discharge outlet of shrimp ponds is usually high. Therefore, it is necessary to collect soil from the discharge outlet of shrimp ponds and simulate the migration and transformation pathways of organic acids and related metabolic microorganisms in soil of mangrove wetlands through laboratory soil columns and the HYDRUS-1D model.
View Article and Find Full Text PDFExperimental and computational insights into the electronic structures and absorption-emission characteristics of coumarin, C-6H, C-153, and C-343 dyes.
Spectrochim Acta A Mol Biomol Spectrosc
March 2025
Department of Physics, Faculty of Engineering and Natural Sciences, Manisa Celal Bayar University, TR-145140 Manisa, Turkey.
This paper explores the electronic structure and spectral characteristics of coumarin (C), C-6H, C-153, and C-343 in the protic polar solvent acetonitrile, combining computational methods via Density Functional Theory (DFT) and time-dependent Density Functional Theory (TD-DFT) with experimental analysis of UV-Vis and fluorescence spectra. The optoelectronic features of C, C-6H, C-153, and C-343 are primarily utilized in the solution phase for various applications, such as lasers and dye-sensitized solar cells. Computational studies were conducted using four different Modal Chemistry methods [MC1: CAM-B3LYP/6-311++G(d.
View Article and Find Full Text PDFAutomatic detection of attention deficit hyperactivity disorder using machine learning algorithms based on short time Fourier transform and discrete cosine transform.
Appl Neuropsychol Child
March 2025
Information Technology, Saraswati College of Engineering, Navi Mumbai, India.
Objective: Attention deficit hyperactivity disorder (ADHD) is a predominant neurobehavioral illness in minors and adolescents, with overlapping symptoms that complicate established diagnostic approaches. Electroencephalography (EEG) is a noninvasive system for analyzing brain action, with the possibility of automated diagnosis.
Method: This study investigates the use of electroencephalogram decomposition approaches for better detection of ADHD.
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