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All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.
J Chem Theory Comput
January 2025
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu, C. 2020, 152, 044105).
View Article and Find Full Text PDFA co-registration method to validate optical coherence tomography in the breast surgical cavity.
Heliyon
January 2025
BRITElab, Harry Perkins Institute of Medical Research, QEII Medical Centre Nedlands and Centre for Medical Research, The University of Western Australia, Perth, Australia.
Breast-conserving surgery accompanied by adjuvant radiotherapy is the standard of care for patients with early-stage breast cancer. However, re-excision is reported in 20-30 % of cases, largely because of close or involved tumor margins in the specimen. Several intraoperative tumor margin assessment techniques have been proposed to overcome this issue, however, none have been widely adopted.
View Article and Find Full Text PDFMolecular dynamics model of mechanophore sensors for biological force measurement.
Heliyon
January 2025
School of Molecular Sciences, Arizona State University, Tempe, AZ, 85287, USA.
Cellular forces regulate an untold spectrum of living processes, such as cell migration, gene expression, and ion conduction. However, a quantitative description of mechanical control remains elusive due to the lack of general, live-cell tools to measure discrete forces between biomolecules. Here we introduce a computational pipeline for force measurement that leverages well-defined, tunable release of a mechanically activated small molecule fluorophore.
View Article and Find Full Text PDFChemical reactions with the Casson nanofluid flow by the bioconvective behavior of microorganisms over a spinning disc.
Heliyon
January 2025
Institute of Mathematics, Henan Academy of Sciences, Zhengzhou, 450046, China.
This study examines the behavior of the Casson nanofluid bioconvection flow around a spinning disc under various influences, including gyrotactic microorganisms, multiple slips, and thermal radiation. Notably, it accounts for the reversible nature of the flow and incorporates the esterification process. The aim of this study is to investigate the influence of reversible chemical reactions on the flow behavior of a Casson nanofluid in the presence of bioconvective microorganisms over a spinning disc.
View Article and Find Full Text PDFCreating an extracellular matrix-like three-dimension structure to enhance the corrosion resistance and biological responses of titanium implants.
J Dent Sci
December 2024
Liaison Center for Innovative Dentistry, Graduate School of Dentistry, Tohoku University, Sendai, Japan.
Background/purpose: Titanium (Ti) is extensively used in dental and orthopedic implants due to its excellent mechanical properties. However, its smooth and biologically inert surface does not support the ingrowth of new bone, and Ti ions may have adverse biological effects. The purpose is to improve the corrosion resistance of titanium and create a 3D structured coating to enhance osseointegration through a very simple and fast surface treatment.
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