The basic formal and numerical aspects of different degree interpolated moving least-squares (IMLS) methods are applied to a six-dimensional potential energy surface (PES) of the HOOH molecule, for which an analytic ("exact") potential is available in the literature. The results of systematic investigations of the effects of weight function parameters, the degree and partial degree of IMLS, the number of data points allowed, and the optimal automatic point selection of data points up to full third-degree IMLS fits are reported. With partial reduction of cross terms and automatic point selection the full six-dimensional HOOH PES can be fit over a range of 100 kcal/mol to an accuracy of less than 1 kcal/mol with approximately 1350 ab initio points.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/1.1810477 | DOI Listing |
Photoacoustics
August 2024
Department of Physics, University of Auckland, Private Bag 92019, Auckland, 1010, New Zealand.
We present a technique called photoacoustic vector-flow (PAVF) to quantify the speed and direction of flowing optical absorbers at each pixel from acoustic-resolution PA images. By varying the receiving angle at each pixel in post-processing, we obtain multiple estimates of the phase difference between consecutive frames. These are used to solve the overdetermined photoacoustic Doppler equation with a least-squares approach to estimate a velocity vector at each pixel.
View Article and Find Full Text PDFAdv Health Sci Educ Theory Pract
December 2024
Department of Nursing, Chung-Shan Medical University, No. 110, Sec. 1, Jianguo N.Rd, Taichung City, 40201, Taiwan.
In previous studies, nursing students have reported experiencing moral distress during practice. However, it is unclear whether student nurses who experience ethical decision-making competence in their clinical internships have a protective effect against moral distress, resilience-protective factors, and resilience. Therefore, this study aimed to examine the effects of ethical decision-making competence on moral distress, resilience, and protective factors among nursing students.
View Article and Find Full Text PDFSci Rep
November 2024
AEEC Hunan Aviation Powerplant Research Institute, Zhuzhou, 412002, China.
Aiming at the magnetic seal in an aero-engine accessory, the range of magnetic force required for the normal operation of the magnetic seal is analyzed. The finite element analysis method based on the Maxwell stress tensor method is used to calculate the magnetic force between the dynamic ring and the magnetic static ring in the magnetic sealing system. The magnetic force under different magnetization modes and gaps is tested by the magnetic measuring test bench, which verifies the correctness of the magnetic calculation method.
View Article and Find Full Text PDFJ Pharm Sci
January 2025
Laboratory of Solids Process Engineering, Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany. Electronic address:
Tablets are coated for taste or odor modification, for modified release profiles or as a protective layer to increase the stability. Here, titanium dioxide is frequently added as a coating component due to its opaque properties. Furthermore, its Raman activity makes it an integral part of in-line monitoring models.
View Article and Find Full Text PDFACS Omega
November 2024
Department of Biochemistry and Biophysics, Texas A&M University, College Station, Texas 77843, United States.
Chlorine, commonly found in pools and tap water, presents an intriguing concern in forensic hair analysis due to its sources and composition. Current forensic analysis involves optical microscopy which is subjected to advanced training where even multiple experts can deliver opposing conclusions for the same hair sample. Despite challenges in traditional analysis methods, emerging techniques like surface-enhanced Raman spectroscopy (SERS) offer promising solutions, showcasing success even in harsh environments like prolonged sunlight or stagnant water immersion.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!