This article reports the application of a recently proposed formalism of domain averaged Fermi holes to the problem of the localization of electron pairs in electron localization function (ELF) domains and its possible implications for the electron pair model of chemical bond. The main focus was on the systems, such as H2O or N2, in which the "unphysical" population of ELF domains makes the parallel between these domains and chemical bond questionable. On the basis of the results of the Fermi-hole analysis, we propose that the above problems could be due to the fact that in some cases the boundaries of the ELF domains need not be determined precisely enough.
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http://dx.doi.org/10.1002/jcc.20465 | DOI Listing |
Trials
September 2024
Department of Research and Innovation, Sunnaas Rehabilitation Hospital, Nesoddtangen, Norway.
Background: Traumatic injuries, defined as physical injuries with sudden onset, are a major cause of distress and disability, with far-reaching societal consequences. A significant proportion of trauma survivors report persistent symptoms and difficulties after the injury, and studies show unmet health care needs. Self-management programs delivered in the sub-acute phase after traumatic injuries are scarcely evaluated.
View Article and Find Full Text PDFHERD
July 2024
School of Health and Welfare, Dalarna University, Falun, Sweden.
Objective: This study utilized the evidence-gap map method and critically examined the scope, methodologies, and focus of the studies that investigated the influence of the built environment on inpatient healthcare settings over a decade (2010-2021).
Methods: We conducted a systematic review per the preferred reporting items for systematic reviews and meta-analyses guidelines and surveyed 406 articles, primarily from North America and Europe.
Results: Our findings revealed a dominant focus on architectural features (73%), such as room design and ward layout.
Brain Sci
April 2024
Neurorehabilitation Ward, Greater Poland Provincial Hospital, 60-480 Poznan, Poland.
Background: The aim of this study was to review the current state of scientific evidence on the effect of extremely low-frequency magnetic fields stimulation (ELF-MFs) on stroke patients.
Methods: A systematic review of PubMed, ScienceDirect, PeDro and Embase databases was conducted. Only articles published in English, involving adult participants and focusing on individuals who had experienced a stroke, specifically examining the impact of ELF-MFs on post-stroke patients and had well-defined criteria for inclusion and exclusion of participants, were included.
J Chem Phys
April 2024
Departamento de Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, Spain.
Despite the importance of the one-particle picture provided by the orbital paradigm, a rigorous understanding of the spatial distribution of electrons in molecules is still of paramount importance to chemistry. Considerable progress has been made following the introduction of topological approaches, capable of partitioning space into chemically meaningful regions. They usually provide atomic partitions, for example, through the attraction basins of the electron density in the quantum theory of atoms in molecules (QTAIM) or electron-pair decompositions, as in the case of the electron localization function (ELF).
View Article and Find Full Text PDFJ Neuroinflammation
March 2024
Department of Anatomy and Physiology, The University of Melbourne, Grattan St, Parkville, Victoria, 3010, Australia.
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