It is shown that it is possible to formulate a sum-over-states (SOS) response theory for static perturbations based directly on the Kohn-Sham formulation of density functional theory (DFT). The SOS-DFT response theory affords expressions analogous to those obtained from the classical Raleigh-Schrodinger perturbation theory, where use is made of a complete set of ground and excited state energies and wave functions. The static SOS-DFT response theory is applicable for both real and imaginary perturbations. The theory is established by making use of time-dependent DFT taken to zero frequency with the use of the adiabatic approximation. In the SOS-DFT formulation the expression for electric (e.g., polarization) and magnetic (e.g., magnetization) response properties are symmetrical.
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http://dx.doi.org/10.1063/1.2735301 | DOI Listing |
Cortex
January 2025
Department of Experimental Clinical & Health Psychology, Ghent University, Ghent, Belgium.
Two event-related brain potential (ERP) components, the frontocentral feedback-related negativity (FRN) and the posterior P300, are key in feedback processing. The FRN typically exhibits greater amplitude in response to negative and unexpected outcomes, whereas the P300 is generally more pronounced for positive outcomes. In an influential ERP study, Hajcak et al.
View Article and Find Full Text PDFBr J Nurs
January 2025
Professor, Department of Nursing, Beaver College of Health Sciences, Appalachian State University, Boone, North Carolina, USA.
Background/aim: Addressing the critical global shortage of nurses requires an understanding of how a global pandemic reshaped nurses' motivations and intentions toward education. This study aimed to describe COVID-19's impact on nurses' intent to pursue additional education.
Method: This descriptive study, based in North Carolina in the USA, used content analysis with an inductive approach to examine the responses of nurses to one open-ended question in a large quantitative workforce survey: how has COVID-19 influenced your plans for future education? Responses were coded with counts and organised into themes and subthemes.
Polymers (Basel)
January 2025
Department of Civil and Environmental Engineering, Ben-Gurion University of the Negev, Beer Sheva 8410501, Israel.
Rigid reinforced concrete (RC) frames are generally adopted as stiff elements to make the building structures resistant to seismic forces. However, a method has yet to be fully sought to provide earthquake resistance through optimizing beam and column performance in a rigid frame. Due to its high corrosion resistance, the integration of CFRP offers an opportunity to reduce frequent repairs and increase durability.
View Article and Find Full Text PDFMolecules
January 2025
School of Materials and Environment, Beijing Institute of Technology, Zhuhai 519088, China.
This study employs quantum chemical computational methods to predict the spectroscopic properties of fluorescent probes 2,6-bis(2-benzimidazolyl)pyridine (BBP) and ()-3-(2-(1-benzo[]imidazol-2-yl)vinyl)-9-(2-(2-methoxyethoxy)ethyl)-9-carbazole (BIMC). Using time-dependent density functional theory (TDDFT), we successfully predicted the fluorescence emission wavelengths of BBP under various protonation states, achieving an average deviation of 6.0% from experimental excitation energies.
View Article and Find Full Text PDFInt J Mol Sci
January 2025
Immunology Department, University Hospital Marqués de Valdecilla, 39008 Santander, Spain.
The human leukocyte antigen (HLA) system plays a critical role in transplant immunology, influencing outcomes through various immune-mediated rejection mechanisms. Hyperacute rejection is driven by preformed donor-specific antibodies (DSAs) targeting HLAs, leading to complement activation and graft loss within hours to days. Acute rejection typically occurs within six months post-transplantation, involving cellular and humoral responses, including the formation of de novo DSAs.
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