We continue a series of papers in which the chemical importance of the linear response kernel χ(r,r') of conceptual DFT is investigated. In previous contributions (J. Chem. Theory Comput. 2010, 6, 3671; J. Phys. Chem. Lett. 2010, 1, 1228; Chem. Phys. Lett. 2010, 498, 192), two computational methodologies were presented and it was observed that the linear response kernel could serve as a measure of electron delocalisation, discerning inductive, resonance and hyperconjugation effects. This study takes the analysis one step further, linking the linear response kernel to the concept of aromaticity. Based on a detailed analysis of a series of organic and inorganic (poly)cyclic molecules, we show that the atom-condensed linear response kernel discriminates between aromatic and non-aromatic systems. Moreover, a new quantitative measure of aromaticity, termed the para linear response (PLR) index, is introduced. Its definition was inspired by the recent work published around the para delocalisation index (PDI). Both indices are shown to correlate very well, which emphasises the linear response kernel's value in the theoretical description of aromaticity.
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http://dx.doi.org/10.1039/c2cp23372j | DOI Listing |
Am J Speech Lang Pathol
January 2025
Department of Therapy Services, University of Virginia Health System, Charlottesville.
Purpose: Research has shown that prolonged endotracheal intubation can increase risk of aspiration following extubation. This study examined the relationship between swallowing and intubation among patients with COVID-19. We investigated the association between the duration of intubation and time until an oral diet was safely initiated and the correlation between the length of intubation and reduced sensation with aspiration as seen on flexible endoscopic evaluation of swallowing (FEES)/videofluoroscopic swallowing study (VFSS).
View Article and Find Full Text PDFDrugs Aging
January 2025
Department of Military and Emergency Medicine, Uniformed Services University, Bethesda, MD, USA.
Background: Untreated low back pain (LBP) in older adults can lead to disability and development of chronicity. Due to the potential development of medical comorbidities and negative risks associated with pharmacological use, chronic LBP management for older adults requires a responsive approach.
Methods: The objective of this study is to evaluate the probability of (1) opioid prescription receipt and (2) opioid-sedative coprescription, in a sample of military-service-connected patients enrolled in the Veterans Health Administration (VHA) or TRICARE, ages 30-85 years, receiving care in three systems: VHA, Military Health System (MHS), and nonfederal (civilian) healthcare facilities.
Brain Struct Funct
January 2025
Department of Psychiatry, Psychotherapy and Psychosomatics, School of Medicine, RWTH Aachen University, Aachen, Germany.
Physiological responses derived from audiovisual perception during assisted driving are associated with the regulation of the autonomic nervous system (ANS), especially in emergencies. However, the interaction of event-related brain activity and the ANS regulating peripheral physiological indicators (i.e.
View Article and Find Full Text PDFJ Neurol
January 2025
Jacobs Comprehensive MS Treatment and Research Center, Department of Neurology, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo, State University of New York, Buffalo, NY, USA.
Background: Previous investigations on optical coherence tomography (OCT) in multiple sclerosis (MS) focused on generalizable macular and peri-papillary regions without considering the anatomic variations of the retinal layer thickness.
Objective: This study aimed to assess the utility of parafoveal retinal layer thickness measured by OCT, underscoring its relationships with clinical outcomes in MS.
Methods: In this cross-sectional study, 214 people with MS (pwMS) and 57 age- and sex-matched healthy controls (HCs) were enrolled.
Am J Physiol Heart Circ Physiol
January 2025
Weatherhead P.E.T. Imaging Center, McGovern Medical School at UTHealth, Houston, Texas, USA.
An increasing number of procedures over the past two decades for aortic stenosis (AS) reflects the combination of an aging population and less invasive transcatheter options. As a result, the hemodynamics of the aortic valve (AV) have gained renewed interest to understand its behavior and to optimize patient selection. We studied the hemodynamic relationship between pressure loss (ΔP) and transvalvular flow (Q) of the normal AV as well as the impact of a variable supravalvular stenosis.
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