Chemical Physics Letters最新文献_第9页

CuO modified HfS2 as a promising gas sensor for agricultural greenhouses: A first-principles investigation CuO修饰的HfS2作为农业温室气体传感器：第一性原理研究

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-19 DOI: 10.1016/j.cplett.2025.142355

Tonghao Chen , Hao Cui , Min Huang , Xin He , Hang Zhao

引用次数: 0

Zeeman effect on ro-vibrational lines of the overtone band 2ν1 of the HCN molecule HCN分子泛音带2ν1的反振动谱线的塞曼效应

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-18 DOI: 10.1016/j.cplett.2025.142353

Evgeniy N. Chesnokov , Pavel V. Koshlyakov , Vitaly V. Kubarev , Alexey V. Bragin

引用次数: 0

Chemical applicability of the hyperbolic Sombor index 双曲Sombor指数的化学适用性

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-18 DOI: 10.1016/j.cplett.2025.142340

Jayjit Barman, Shibsankar Das

引用次数: 0

Unravelling the potential of zinc oxide (Zn12O12) as a drug delivery system for 5-Aminolevulinic acid drug: Insights from DFT calculations 揭示氧化锌（Zn12O12）作为5-氨基乙酰丙酸药物递送系统的潜力：来自DFT计算的见解

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-18 DOI: 10.1016/j.cplett.2025.142348

Mahmoud A.A. Ibrahim , Aya H.H. Mahmoud , Al-shimaa S.M. Rady , Peter A. Sidhom , Lamiaa A. Mohamed , Shahzeb Khan , Ahmed Rady

引用次数: 0

Structural regulation and optical characteristics of Ca8.95Al1-xGdx(PO4)7:0.05Ce3+ phosphor through crystal lattice engineering 通过晶格工程研究Ca8.95Al1-xGdx(PO4)7:0.05Ce3+荧光粉的结构调控及光学特性

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-18 DOI: 10.1016/j.cplett.2025.142347

Xin Guan , Zhongxiang Shi , Jing Wang , Kexu Qian , Xiaoxuan Li , Siqi Hao

{"title":"Structural regulation and optical characteristics of Ca8.95Al1-xGdx(PO4)7:0.05Ce3+ phosphor through crystal lattice engineering","authors":"Xin Guan , Zhongxiang Shi , Jing Wang , Kexu Qian , Xiaoxuan Li , Siqi Hao","doi":"10.1016/j.cplett.2025.142347","DOIUrl":"10.1016/j.cplett.2025.142347","url":null,"abstract":"<div><div>Utilizing crystal lattice engineering strategies in tandem with high-temperature solid-state reaction, a series of Ce3+-doped Ca8.95Al1-xGdx(PO4)7:0.05Ce3+ blue phosphors were synthesized. This study investigates their structure and luminescent properties. Initially, when the level of Gd3+ (x) doping ranged from 0 ≤ x ≤ 0.4, the dopant ion Ce3+ was substitutionally incorporated into the matrix of Ca9Al (PO4)7 lattice. By regulating the concentration of Gd3+ ions, a controlled distribution of Ce3+ at various Ca2+ sites was achieved, which facilitated detailed manipulation of the luminescence color of the phosphor and identified centroid shift as the primary cause for the redshift in emission peaks. Conversely, when 0.6 ≤ x ≤ 1.0, the matrix structure transitioned from a mixed phase to a pure phase of Ca8.8Gd1.2(PO4)6(OH)0.8O1.2, resulting in a sharp decrease in luminescence intensity. Finally, blue-light-emitting LED devices and fluorescent anti-counterfeiting patterns were designed and fabricated, showcasing the potential applications of Ca8.95Al0.8Gd0.2(PO4)7:0.05Ce3+ phosphor in lighting and fluorescent anti-counterfeiting fields.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142347"},"PeriodicalIF":3.1,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144890256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Determining the geographical origin of Fritillaria by terahertz spectroscopy and machine learning algorithms 通过太赫兹光谱和机器学习算法确定贝母的地理起源

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-18 DOI: 10.1016/j.cplett.2025.142350

Yuhao Feng , Chengqian You , Chunyi Zhang , Shuo Zhao , Qiuhong Qu , Pengfei Wang , Mingxia He

{"title":"Determining the geographical origin of Fritillaria by terahertz spectroscopy and machine learning algorithms","authors":"Yuhao Feng , Chengqian You , Chunyi Zhang , Shuo Zhao , Qiuhong Qu , Pengfei Wang , Mingxia He","doi":"10.1016/j.cplett.2025.142350","DOIUrl":"10.1016/j.cplett.2025.142350","url":null,"abstract":"<div><div>Fritillaria species have distinct medicinal values with respect to their geographical origins, but it remains a challenge to directly achieve accurate classification due to their similar appearance. Considering the high time consumption and operation complexity of conventional techniques, the combination of terahertz (THz) spectroscopy and machine learning algorithms offers a fast and non-destructive approach. In this work, Fritillaria cirrhosa D. Don, Fritillaria ussuriensis Maxim, Fritillaria pallidiflora Schrenk, and Fritillaria thunbergii Miq, are selected and characterized by THz spectroscopy to obtain their corresponding absorption coefficient. After data preprocessing, principal component analysis (PCA) is applied to reduce the dimensionality of THz data. Machine learning algorithms, including least squares support vector machine (LSSVM), particle swarm optimization support vector machine (PSO-SVM), random forest (RF), and convolutional neural networks (CNN), are used for origin classification, where PSO-SVM model without preprocessing exhibits the advantageous classification performance with overall accuracy of 95.8 %. It also displays favorable reliability by conducting iteration test, achieving highest mean overall accuracy of 95.04 % and smallest standard deviation of 0.74 % respectively. This work reports an effective method for precisely categorizing the geographical origins of Fritillaria, which provides a new perspective for ensuring the pharmaceutical efficacy of traditional Chinese medicine.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142350"},"PeriodicalIF":3.1,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144878929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of high-entropy BiFeO3-based particles with enhanced catalytic activity for degradation of Rhodamine B 高熵bifeo3基颗粒的合成及其对罗丹明B的催化降解

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-18 DOI: 10.1016/j.cplett.2025.142351

Yingtong Pan, Yiwen Tang, Ji-Xuan Liu, Guo-Jun Zhang

引用次数: 0

Synergistic effect of glabridin and octylmethoxycinnamate as sunscreen agents: A theoretical study 光甘草定与肉桂酸辛基甲氧基协同防晒作用的理论研究

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-18 DOI: 10.1016/j.cplett.2025.142352

Siyu Zhang , Mingdi Chen , Mengke Xie , Chaofan Sun , Lingling Wang , Xiuhua Zhao

引用次数: 0

Corrigendum to “Synthesis and performance of two ecofriendly epoxy resins as a highly efficient corrosion inhibition for carbon steel in 1 M HCl solution: DFT, RDF, FFV and MD approaches” [Chem. Phys. Lett. 806 (2022) 139995] 两种环保环氧树脂在1 M盐酸溶液中作为碳钢的高效缓蚀剂的合成和性能：DFT， RDF， FFV和MD方法[化学]。理论物理。Lett. 806 (2022) 139995]

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-15 DOI: 10.1016/j.cplett.2025.142336

Rachid Hsissou , Fouad Benhiba , Meriam El Aboubi , Said Abbout , Zakaria Benzekri , Zaki Safi , Mourad Rafik , Hanane Bahaj , Meriyam Kaba , Mouhsine Galai , Nuha Wazzan , Samir Briche , Said Boukhris , Abdelkader Zarrouk , Mohamed EbnTouhami , Mohamed Rafik

引用次数: 0

Stability, electronic properties and photocatalytic activity of a novel 2D C60-based monolayer with high symmetry 一种新型高对称二维c60基单层膜的稳定性、电子性质和光催化活性

IF 3.1 3区化学

Chemical Physics Letters Pub Date : 2025-08-15 DOI: 10.1016/j.cplett.2025.142341

Xiaoliang Yuan, Yiyi He, Yuhua Yang, Jiling Li

引用次数: 0