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An evaluation of local double hybrid density functionals
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-28 DOI: 10.1016/j.cplett.2025.142048
Nóra Kovács, Martin Kaupp, Artur Wodyński
{"title":"An evaluation of local double hybrid density functionals","authors":"Nóra Kovács,&nbsp;Martin Kaupp,&nbsp;Artur Wodyński","doi":"10.1016/j.cplett.2025.142048","DOIUrl":"10.1016/j.cplett.2025.142048","url":null,"abstract":"<div><div>First steps towards range-separated local double hybrid (RSLDH) functionals are reported. Optimizations using human-designed local mixing functions (LMFs) for the position-dependence of exact exchange led either to a vanishing perturbational correlation contribution or to a constant LMF, i.e., to the <span><math><mi>ω</mi></math></span>DH25 double hybrid. <span><math><mi>ω</mi></math></span>DH25-D4 achieves the so far lowest WTMAD-2 value (2.13 kcal/mol) of a gDH for the GMTKN55 test suite. Then an “n-LMF” was optimized as a shallow neural network, giving the first true RSLDHs, so far in a post-<span><math><mi>ω</mi></math></span>DH25 manner. A well-structured LMF and WTMAD-2 values down to 1.88 kcal/mol are obtained, without calibrating exchange-energy densities.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142048"},"PeriodicalIF":2.8,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of encapsulated transition metal atoms on the hydrophilic properties of C84 fullerene: A computational study
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-27 DOI: 10.1016/j.cplett.2025.142067
Shakhrizoda Matnazarova , Nosir Matyakubov , Umedjon Khalilov , Maksudbek Yusupov
{"title":"Influence of encapsulated transition metal atoms on the hydrophilic properties of C84 fullerene: A computational study","authors":"Shakhrizoda Matnazarova ,&nbsp;Nosir Matyakubov ,&nbsp;Umedjon Khalilov ,&nbsp;Maksudbek Yusupov","doi":"10.1016/j.cplett.2025.142067","DOIUrl":"10.1016/j.cplett.2025.142067","url":null,"abstract":"<div><div>Fullerenes possess unique properties that make them promising for biomedical applications, but their hydrophobicity often leads to aggregation and cytotoxicity, limiting their potential. To address this, we employed molecular dynamics simulations to study the impact of encapsulated cobalt, iron, nickel, and titanium atoms on the hydrophilicity of C<sub>84</sub> fullerenes. The results demonstrate that encapsulating metal atoms increases the dipole moment and Gibbs free energy of solvation, significantly enhancing water solubility. Among the tested metals, titanium-encapsulated fullerenes exhibit the highest hydrophilicity. These insights advance the understanding of metal-encapsulated fullerenes and offer strategies to improve their stability and biocompatibility for biomedical use.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142067"},"PeriodicalIF":2.8,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738753","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
Nanomechanical behavior and failure mechanisms of hydrated montmorillonite: Insights from molecular dynamics simulations
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-26 DOI: 10.1016/j.cplett.2025.142054
Chang Xiao , Zhaoyun Chai , Xiangyu Liu , Tianyu Li , Yuxu Shen , Zipeng Xin , Jian Li
{"title":"Nanomechanical behavior and failure mechanisms of hydrated montmorillonite: Insights from molecular dynamics simulations","authors":"Chang Xiao ,&nbsp;Zhaoyun Chai ,&nbsp;Xiangyu Liu ,&nbsp;Tianyu Li ,&nbsp;Yuxu Shen ,&nbsp;Zipeng Xin ,&nbsp;Jian Li","doi":"10.1016/j.cplett.2025.142054","DOIUrl":"10.1016/j.cplett.2025.142054","url":null,"abstract":"<div><div>Montmorillonite, a typical clay mineral, significantly influences the macroscopic deformation and fracture of soft rocks through water absorption-induced swelling and mechanical behavior at the atomic scale. Molecular dynamics (MD) simulations were employed to investigate the microscopic mechanical behavior of montmorillonite systems with varying hydration levels under compressive conditions. The effects of water content and loading direction on the crystal structure, mechanical properties, failure modes, and bond evolution were analyzed, and the elastic constants and fracture toughness of the systems were determined. The results demonstrate that the increase of hydration decreases the mechanical properties of the montmorillonite crystal while facilitating the initiation and propagation of cracks within the crystal. The failure mode of the crystal demonstrates significant anisotropy, and the bond evolution shows a strong correlation with the stress-strain curve.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142054"},"PeriodicalIF":2.8,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724292","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
Cotranscriptional folding kinetics of Cbe pfl riboswitch
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-25 DOI: 10.1016/j.cplett.2025.142066
Chunjiang Sang , Jiasai Shu , Wentao Xia , Kang Wang , Xiaojun Xu , Tingting Sun
{"title":"Cotranscriptional folding kinetics of Cbe pfl riboswitch","authors":"Chunjiang Sang ,&nbsp;Jiasai Shu ,&nbsp;Wentao Xia ,&nbsp;Kang Wang ,&nbsp;Xiaojun Xu ,&nbsp;Tingting Sun","doi":"10.1016/j.cplett.2025.142066","DOIUrl":"10.1016/j.cplett.2025.142066","url":null,"abstract":"<div><div>The function of the riboswitch is determined by the rearrangement behavior of intermediate structures that emerge during cotranscriptional folding. These folded fragments interact with ligands, alter their structure and thereby regulate gene expression. We conducted theoretical investigations into the cotranscriptional folding behavior of the <em>Clostridium beijerinckii pfl</em> riboswitch, both in the absence and presence of the ligand, using a computational helix-based method. To simplify conformations, we employed the Conformational Resampling through the Kinetic Relaxation (CRKR) method. We varied factors like the ligand concentration, the transcription rate, and the transcription pausing sites. Notably, we identified two different folding paths of <em>Cbe pfl</em> riboswitch depending on whether the ligand exists or not. It has also been investigated that the higher ligand concentration and the higher transcription rate can both enhance the formation of antiterminated structure. During the cotranscriptional pausing event, pausing at C107 and C110 can reduce the final population of the antiterminated structures while pausing at the site U85 will stabilize the formation of an important intermediate transition structure N8 The obtained results are in excellent agreement with the experimental data, and these investigations provide novel insights into the transition of conformational space during the cotranscriptional folding process of RNAs.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142066"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738601","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
A direct Z-scheme CuBiP2Se6/g-C3N4 heterojunction enhances the photocatalytic water splitting for hydrogen production: A DFT study
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-25 DOI: 10.1016/j.cplett.2025.142056
Junyao Li, Yongsheng Yao, Yaozhong Liu, Zeting Gong, Zhenkun Tang, Xiaolin Wei
{"title":"A direct Z-scheme CuBiP2Se6/g-C3N4 heterojunction enhances the photocatalytic water splitting for hydrogen production: A DFT study","authors":"Junyao Li,&nbsp;Yongsheng Yao,&nbsp;Yaozhong Liu,&nbsp;Zeting Gong,&nbsp;Zhenkun Tang,&nbsp;Xiaolin Wei","doi":"10.1016/j.cplett.2025.142056","DOIUrl":"10.1016/j.cplett.2025.142056","url":null,"abstract":"<div><div>This research validates that two-dimensional CuBiP<sub>2</sub>Se<sub>6</sub>/g-C<sub>3</sub>N<sub>4</sub> ferroelectric van der Waals heterojunction is a promising candidate material for photocatalytic water splitting with suitable band gap (1.78 eV), wider range of light absorption, and stronger redox ability compared to the two monolayer materials. Moreover, the ferroelectric polarization of CuBiP<sub>2</sub>Se<sub>6</sub> layer promotes the separation of photogenerated electron-hole pairs, significantly extending the lifetime of charge carriers. and we find that the photolysis of water can occur spontaneously under visible light irradiation through the calculation of the Gibbs free energy. Our research provides theoretical guidance for the future development of efficient, stable, and cost-effective photocatalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142056"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714690","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
Simultaneous detection of four glucocorticoids by graphene-chitosan nanogoldglucocorticoid receptor bioimmunosensor
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-24 DOI: 10.1016/j.cplett.2025.142060
Guozheng Zhao
{"title":"Simultaneous detection of four glucocorticoids by graphene-chitosan nanogoldglucocorticoid receptor bioimmunosensor","authors":"Guozheng Zhao","doi":"10.1016/j.cplett.2025.142060","DOIUrl":"10.1016/j.cplett.2025.142060","url":null,"abstract":"<div><div>In this study, a sandwich-type immunoassay was employed for the simultaneous detection of four glucocorticoids (cortisone, clobetasol 17-propionate, triamcinolone, and dexamethasone) using graphene (GNP)-chitosan (CHI)nanogoldglucocorticoid receptor (GR) bioimmunosensor. A novel strategy was developed, which involved the integration of surface modification technology, electrochemical detection technology, and immunoassay technology. The electrochemical characteristics of the modified bioimmunosensor were investigated using cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) methods. The GR concentration and incubation time were optimized to achieve the best detection effect. The differential pulse voltammetry (DPV) response sequence based on the identical concentration level was found to be cortisone &gt; clobetasol 17-propionate &gt; triamcinolone &gt; dexamethasone. The bioimmunosensor demonstrated excellent performance characteristics with a wider linear range of 0.5–7000 ng⋅mL<sup>−1</sup>, lower detection limit of 0.071–0.106 ng⋅mL<sup>−1</sup>, better stability and repeatability. Cortisone and clobetasol 17-propionate were detected in skincare samples and achieved satisfactory test results.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142060"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714453","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
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-24 DOI: 10.1016/j.cplett.2025.142061
Ntumba Lobo, Liu Huan Xiu, Endong Zhang, Masashi Kato
{"title":"Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques","authors":"Ntumba Lobo,&nbsp;Liu Huan Xiu,&nbsp;Endong Zhang,&nbsp;Masashi Kato","doi":"10.1016/j.cplett.2025.142061","DOIUrl":"10.1016/j.cplett.2025.142061","url":null,"abstract":"<div><div>Surface recombination velocity and bulk carrier lifetime in lithium tantalate were investigated using micro-photoconductance decay techniques. Polished and unpolished surfaces exhibited surface recombination velocities of 2.5 × 10<sup>4</sup> cm/s and 3.5 × 10<sup>4</sup> cm/s, respectively, with bulk carrier lifetimes ranging from 27 to 50 ns. X-ray photoelectron spectroscopy revealed that polishing reduces oxygen vacancies, decreasing surface recombination. Under 266 nm excitation, surface recombination dominated, whereas 355 nm excitation emphasized bulk recombination. Numerical modeling confirmed experimental trends. These findings enhance understanding of lithium tantalate for optoelectronic applications, enabling improved performance through control of surface and bulk recombination dynamics.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142061"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724293","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
Facile synthesis of MOFs derived TiO2/ZnO porous composite materials for enhanced ammonia sensing properties at room temperature
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-24 DOI: 10.1016/j.cplett.2025.142059
E. Namratha , M.S. Surendra Babu , A. Jagan Mohan Reddy
{"title":"Facile synthesis of MOFs derived TiO2/ZnO porous composite materials for enhanced ammonia sensing properties at room temperature","authors":"E. Namratha ,&nbsp;M.S. Surendra Babu ,&nbsp;A. Jagan Mohan Reddy","doi":"10.1016/j.cplett.2025.142059","DOIUrl":"10.1016/j.cplett.2025.142059","url":null,"abstract":"<div><div>This paper discusses the facile synthesis of TiO<sub>2</sub>/ZnO composite materials derived from the corresponding metal-organic frameworks (MOFs) and chemiresistive ammonia gas sensing at room temperature. All MOF composites were characterized by Fourier transform Infrared (FT-IR) spectroscopy, X-ray diffraction and scanning electron microscope, XPS analysis and BET analysis. The unique composition, homogeneous distribution and crystalline microstructure of TiO<sub>2</sub>/ZnO composites exhibited enhanced surface reactivity and selectivity in ammonia gas sensing. c-MIL-125_50% Zn composite offered superior sensor performance and high selectivity towards ammonia gas with excellent stability, including high response value (268), quick response/recovery time (60/8 Sec) and outstanding stability. All sensing measurements were carried out at room temperature over NH<sub>3</sub> and various volatile organic compound (VOC) gases. The average particle size of all synthesized MOFs was around 30 nm.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142059"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735157","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
A two-dimensional montmorillonite membrane with carbon nanotube for fast and efficient separation of Li+ and Mg2+
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-24 DOI: 10.1016/j.cplett.2025.142063
Licai Chen , Yunliang Zhao , Shutong Wang , Wenbo Wang , Lingjie Zhang , Tong Wen , Zhenlei Wang , Shuai Cheng , Yuhan Song , Tingting Zhang
{"title":"A two-dimensional montmorillonite membrane with carbon nanotube for fast and efficient separation of Li+ and Mg2+","authors":"Licai Chen ,&nbsp;Yunliang Zhao ,&nbsp;Shutong Wang ,&nbsp;Wenbo Wang ,&nbsp;Lingjie Zhang ,&nbsp;Tong Wen ,&nbsp;Zhenlei Wang ,&nbsp;Shuai Cheng ,&nbsp;Yuhan Song ,&nbsp;Tingting Zhang","doi":"10.1016/j.cplett.2025.142063","DOIUrl":"10.1016/j.cplett.2025.142063","url":null,"abstract":"<div><div>A membrane for fast and efficient separation of Li<sup>+</sup> and Mg<sup>2+</sup> was successfully prepared by constructing a thin montmorillonite nanosheets (MMTNS) interlayer with carbon nanotubes (CNTs) onto PES substrate. The introduction of MMTNS interlayer decreased the thickness of polyamide layer formed between polyethyleneimine and trimesoyl chloride as well as improved the hydrophilicity of membrane. CNTs expanded the interlayer spacing of MMTNS interlayer and shortened the length of water channels. The optimal CNTs/MMTNS/PA membrane demonstrated high Li<sup>+</sup>/Mg<sup>2+</sup> separation performance with a selectivity of 20.71, and exhibited a permeability of 22.45 L m<sup>−2</sup> h<sup>−1</sup>, nearly double that of MMTNS/PA membrane.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142063"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714688","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
Preparation and characterization of a novel deacetylated chitin @perlite/hydroxyapatite composite for effective adsorption of uranyl ions from aqueous solution: Experimental and DFT modeling studies
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-24 DOI: 10.1016/j.cplett.2025.142062
Rachid El Kaim Billah , Selçuk Şimşek , Hicham Majdoubi , Yağmur Bütün , Savaş Kaya , Eduardo Alberto Lopez-Maldonado , Konstantin P. Katin , Riadh Marzouki , Mounia Achak
{"title":"Preparation and characterization of a novel deacetylated chitin @perlite/hydroxyapatite composite for effective adsorption of uranyl ions from aqueous solution: Experimental and DFT modeling studies","authors":"Rachid El Kaim Billah ,&nbsp;Selçuk Şimşek ,&nbsp;Hicham Majdoubi ,&nbsp;Yağmur Bütün ,&nbsp;Savaş Kaya ,&nbsp;Eduardo Alberto Lopez-Maldonado ,&nbsp;Konstantin P. Katin ,&nbsp;Riadh Marzouki ,&nbsp;Mounia Achak","doi":"10.1016/j.cplett.2025.142062","DOIUrl":"10.1016/j.cplett.2025.142062","url":null,"abstract":"<div><div>In this study, a novel ternary composite was synthesized and characterized for removal of uranyl from solutions. Comprehensive structural characterization was performed using various analyses to elucidate the properties of the composite. The adsorption of uranyl ions was evaluated by varying key parameters such as initial concentration, temperature, pH, contact time, and adsorbent dosage. The maximum adsorption capacity was determined to be 0.365 mol kg<sup>−1</sup>. Kinetic modeling revealed that the adsorption followed both intraparticle diffusion and Elovich models. Thermodynamic analysis confirmed that adsorption process was spontaneous and endothermic. DFT simulations were employed to gain molecular-level insights into the adsorption mechanism.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142062"},"PeriodicalIF":2.8,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714689","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
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