We have simulated the HOONO vibrational overtone spectrum with use of a local mode Hamiltonian that includes the OH-stretching, OOH-bending, and NOOH-torsional modes and coupling between all three modes. The local mode parameters and the dipole moment function are calculated with coupled-cluster ab initio theory and an augmented Dunning-type triple-zeta basis set. We investigate the accuracy of the local mode parameters obtained from two different potential-energy fitting routines, as well as the sensitivity of these parameters to the basis set employed. We compare our simulated spectra to previously published action spectra in the first and second OH-stretching overtone regions. In addition we have recorded the spectrum in the OH-stretch and OOH-bend combination region around 7700 cm-1 and we also compare to this. Our simulated spectrum is in qualitative agreement with experiment in the first and second OH-stretching overtone and in the stretch-bend regions.
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http://dx.doi.org/10.1063/1.2047574 | DOI Listing |
Nanophotonics
January 2025
Department of Electronic Science and Engineering, Kyoto University, Kyoto-Daigaku-Katsura, Nishikyo-ku, Kyoto, 615-8510, Japan.
We present a continuative definition of topological charge to depict the polarization defects on any resonant diffraction orders in photonic crystal slab regardless they are radiative or evanescent. By using such a generalized definition, we investigate the origins and conservation of polarization defects across the whole Brillouin zone. We found that the mode crossings due to Brillouin zone folding contribute to the emergence of polarization defects in the entire Brillouin zone.
View Article and Find Full Text PDFFront Pharmacol
January 2025
Department of Oncology, Nanxishan Hospital of Guangxi Zhuang Autonomous Region, Guilin, China.
Objective: The combination of pembrolizumab and chemotherapy has demonstrated notable clinical advantages in improving overall survival than chemotherapy alone for patients with untreated advanced pleural mesothelioma. The purpose of this study was to assess its cost-effectiveness.
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Front Nutr
January 2025
Hunan Provincial Key Laboratory of the Fundamental and Clinical Research, Changsha Medical University, Changsha, China.
Objectives: Patients with nasopharyngeal carcinoma (NPC) are prone to malnutrition, which leads to deterioration of health. This study is to clarify the effect of Artificial intelligence (AI)-assisted home enteral nutrition (HEN) management mode on the health status of patients with stage III to stage IV NPC after 3 years of treatment, and to provide a new strategy for improving the quality of life of patients.
Methods: Patients with stage III ~ IV NPC were determined whether to accept AI-assisted HEN management according to voluntary principle.
Quant Imaging Med Surg
January 2025
Department of Radiology, Beijing Youan Hospital, Capital Medical University, Beijing, China.
Background: Approximately half of human immunodeficiency virus (HIV) patients experience HIV-associated neurocognitive disorders (HAND); however, the neurophysiological mechanisms underlying HAND remain unclear. This study aimed to evaluate changes in functional brain activity patterns during the early stages of HIV infection by comparing local and global indicators using resting-state functional magnetic resonance imaging (rs-fMRI).
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Small
January 2025
State Key Laboratory of Crystal Materials, Shandong University, 27th South Shanda Road, Jinan, 250100, China.
The demand for medical imaging with reduced patient dosage and higher resolution is growing, driving the need for advanced X-ray detection technologies. This paper proposes a design paradigm for X-ray detection semiconductors by coupling constituent motifs through crystal structure engineering. The study introduces a strongly anisotropic Aurivillius-type quasi-2D perovskite structure, combining [BiO] groups with stereochemically active lone pair electrons (SCALPEs) and [W/MoO] anionic groups, enabling enhanced X-ray Compton scattering and self-powered capabilities through local electric field ordering.
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