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Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals.
J Chem Theory Comput
January 2025
Technische Universitát Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, Berlin D-10623, Germany.
Local hybrid functionals (LHs) use a real-space position-dependent admixture of exact exchange (EXX), governed by a local mixing function (LMF). The systematic construction of LMFs has been hampered over the years by a lack of exact physical constraints on their valence behavior. Here, we exploit a data-driven approach and train a new type of "n-LMF" as a relatively shallow neural network.
View Article and Find Full Text PDFPhotodynamic Inactivation of Human Herpes Virus In Vitro with Ga(III) and Zn(II) Phthalocyanines.
Viruses
December 2024
Institute of Experimental Morphology, Pathology and Anthropology with Museum, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.
Photodynamic inactivation (PDI) has been revealed as a valuable approach against viral infections because of the fast therapeutic effect and low possibility of resistance development. The photodynamic inhibition of the infectivity of human herpes simplex virus type 1 (HSV-1) strain Victoria at different stages of its reproduction was studied. PDI activity was determined on extracellular virions, on the stage of their adsorption to the Madin-Darby bovine kidney (MDBK) cell line and inhibition of the viral replication stage by application of two tetra-methylpyridiloxy substituted gallium and zinc phthalocyanines (ZnPcMe and GaPcMe) upon 660 nm light exposure with a light-emitting diode (LED 660 nm).
View Article and Find Full Text PDFComparative Clinical Study on Magnesium Absorption and Side Effects After Oral Intake of Microencapsulated Magnesium (MAGSHAPE Microcapsules) Versus Other Magnesium Sources.
Nutrients
December 2024
Bionos Biotech SL, LabAnalysis Life Science, Biopolo Hospital La Fe, 46026 Valencia, Spain.
Background/objectives: Magnesium (Mg)-based food supplements contribute to the maintenance of adequate levels of Mg that are essential for overall health and well-being. The aim of this double-blind, randomized, cross-over clinical study was to assess the plasma Mg levels in volunteers following the oral administration of a magnesium-based nutraceutical ingredient, MAGSHAPE microcapsules (Mg-MS), in comparison to other commonly used magnesium sources, including the following: Mg Oxide (MgO), Mg Citrate (Mg-C), and Mg bisglycinate (Mg-BG).
Methods: A total of 40 healthy women and men were put on a low-Mg diet for 7 days, and after 8 h of fasting, a blood sample was taken from a digital puncture before (0 h) and 1 h, 4 h, and 6 h after the oral intake of each product.
Understanding water reaction pathways to control the hydrolytic reactivity of a Zn metal-organic framework.
Nat Commun
December 2024
Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7, Canada.
Metal-organic frameworks (MOFs) are a class of porous materials that are of topical interest for their utility in water-related applications. Nevertheless, molecular-level insight into water-MOF interactions and MOF hydrolytic reactivity remains understudied. Herein, we report two hydrolytic pathways leading to either structural stability or framework decomposition of a MOF (ZnMOF-1).
View Article and Find Full Text PDFOne Receptor Show: Evaluation of Feature Extraction Methods for a Single Gas Sensor Based on α-Tocopherol-Substituted Zinc Phthalocyanine.
ACS Sens
December 2024
Tor Vergata University of Rome, Department of Chemical Sciences and Technologies, Rome 00133, Italy.
A consistent part of gas sensor research activities aims to improve sensing performances by synthesizing new sensing materials, improving the selection of elements in arrays, and optimizing the feature extraction and classification algorithms. This paper combines most of these aspects to confer selectivity to a low-selectivity sensor by using feature extraction algorithms applied to the sensor response kinetics. Several algorithms were employed to represent the kinetic behavior of the sensor response during the adsorption and desorption phases.
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