Chemphyschem最新文献_第2页

Exploring Noble Gas Binding Ability of Compounds with Planar Hexacoordinate Carbons. 探索平面六配位碳化合物的惰性气体结合能力。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-10-01 DOI: 10.1002/cphc.202500350

Rodrigo Báez-Grez, Alejandro Vásquez-Espinal, Ricardo Pino-Rios

引用次数: 0

Applications of Inorganic Hybrid Rare-Earth Materials in Biological Diagnostics, X-Ray Imaging, and Lighting Display. 无机杂化稀土材料在生物诊断、x射线成像和照明显示中的应用。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-10-01 DOI: 10.1002/cphc.202500554

Zihao Chen, Xinyi Lin, Meifang Yang, Wen-Guang Li, Qin Xu, Peipei Li, Ju Wu, Tian Tian

{"title":"Applications of Inorganic Hybrid Rare-Earth Materials in Biological Diagnostics, X-Ray Imaging, and Lighting Display.","authors":"Zihao Chen, Xinyi Lin, Meifang Yang, Wen-Guang Li, Qin Xu, Peipei Li, Ju Wu, Tian Tian","doi":"10.1002/cphc.202500554","DOIUrl":"https://doi.org/10.1002/cphc.202500554","url":null,"abstract":"As strategic critical resource, rare-earth luminescent materials exhibit irreplaceable performance advantages in bioimaging, X-ray detection, and lighting displays due to their unique electronic layer structures. Their core luminescence mechanisms are predominantly governed by two categories: Prompt luminescence, originating from rare-earth ion transitions, achieves ns to ms decay lifetimes through crystal field engineering. Persistent luminescence utilizes defect engineering to engineer graded traps, facilitating charge carrier storage and controlled release, thereby achieving minute-to-hour-scale persistent luminescence. These outstanding optical properties underpin the multifaceted applications of rare-earth luminescent materials. In the biological diagnostics field, they provide novel tools for tumor theranostics and inflammation monitoring. For X-ray imaging field, they offer high-precision solutions for medical and industrial testing. In the lighting display field, they drive the advancement of wide-color-gamut displays. This review focuses on elucidating recent advances in prompt luminescence, aiming to provide a theoretical foundation and technical pathways for future innovative applications of rare-earth luminescent materials.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500554"},"PeriodicalIF":2.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145205283","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

Cocrystals and Solvates are Not the Same: A Network Perspective. 共晶和溶剂化物是不一样的：一个网络的观点。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-10-01 DOI: 10.1002/cphc.202500338

Tom Edward de Vries, Hugo Meekes, Elias Vlieg, René de Gelder

{"title":"Cocrystals and Solvates are Not the Same: A Network Perspective.","authors":"Tom Edward de Vries, Hugo Meekes, Elias Vlieg, René de Gelder","doi":"10.1002/cphc.202500338","DOIUrl":"https://doi.org/10.1002/cphc.202500338","url":null,"abstract":"Cocrystals and solvates are two kinds of multicomponent crystals. Cocrystals consist of solid compounds, while solvates consist of a mixture of solid and liquid compounds. This work addresses the question of whether cocrystals and solvates can be treated the same or need to be treated separately. To do this, networks out of known cocrystals and solvates are created, where each node represents an individual compound, and two nodes are linked if the compounds they represent form a cocrystal or solvate. These networks are also used to predict new cocrystals and solvates using a technique called link prediction. By analyzing the structure of the cocrystal and solvate networks, differences in behaviors between cocrystals and solvates are found, due in part to a clash between chemical and steric complementarity found in the solvate network. Based on the analysis of the networks, it is found that cocrystals and solvates cannot be treated equally and that information from one network is not relevant for predictions in the other. It is also found that link prediction performs poorly when used on the solvate network, unless 14 problematic solvents are removed.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500338"},"PeriodicalIF":2.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145205317","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

Solvent Effects on the Selectivity of Ambimodal Dipolar/Diels-Alder Cycloadditions: A Study Using Explicit Solvation Models. 溶剂对双峰偶极/Diels-Alder环加成选择性的影响：使用显式溶剂化模型的研究。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-10-01 DOI: 10.1002/cphc.202500494

Hayato Matsubuchi, Daiki Hayashi, Daichi Okamoto, Aoi Noguchi, Shoto Nakagawa, Toshiyuki Takayanagi, Tatsuhiro Murakami

{"title":"Solvent Effects on the Selectivity of Ambimodal Dipolar/Diels-Alder Cycloadditions: A Study Using Explicit Solvation Models.","authors":"Hayato Matsubuchi, Daiki Hayashi, Daichi Okamoto, Aoi Noguchi, Shoto Nakagawa, Toshiyuki Takayanagi, Tatsuhiro Murakami","doi":"10.1002/cphc.202500494","DOIUrl":"https://doi.org/10.1002/cphc.202500494","url":null,"abstract":"The reaction between 2-aminoacrolein and 1,3-butadiene serves as a representative example of post-transition state bifurcation (PTSB), leading to both Diels-Alder (4 + 2) six-membered and dipolar (4 + 3) seven-membered cycloaddition products via a single ambimodal transition state structure. Previous quantum chemical studies employing an implicit solvation model have highlighted the significant influence of polar solvents on the branching dynamics of this bifurcation, primarily due to the stabilization of charge-separated dipolar intermediates. Herein, the PTSB behavior is investigated in further detail using an explicit solvation model comprising up to 45 water molecules. Both static reaction path calculations and molecular dynamics simulations are carried out on water cluster models of selected sizes, employing the parameter-optimized semiempirical GFN2-xTB method, which accurately reproduces results obtained from density functional theory. The findings reveal that the PTSB dynamics are highly sensitive to the number of water molecules involved.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500494"},"PeriodicalIF":2.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145205642","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

Corrigendum: Protonation Effects on the Benzoxazine Formation Pathways and Products Distribution. 更正：质子化对苯并恶嗪形成途径和产物分布的影响。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-29 DOI: 10.1002/cphc.202500569

引用次数: 0

Computational Study of the Changes in the Conformations and Interactions of DNA Subunits Due to the Base Damage Induced by Ionizing Radiation. 电离辐射引起碱基损伤时DNA亚基构象和相互作用变化的计算研究。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-29 DOI: 10.1002/cphc.202400964

Valeri Poltev, Veronica Domínguez, Antonio Piceno, Alexandra Deriabina, Eduardo Gonzalez, Victor Anisimov

{"title":"Computational Study of the Changes in the Conformations and Interactions of DNA Subunits Due to the Base Damage Induced by Ionizing Radiation.","authors":"Valeri Poltev, Veronica Domínguez, Antonio Piceno, Alexandra Deriabina, Eduardo Gonzalez, Victor Anisimov","doi":"10.1002/cphc.202400964","DOIUrl":"https://doi.org/10.1002/cphc.202400964","url":null,"abstract":"The formation of various DNA base modifications is one of the significant consequences of the action of ionizing radiation on biological systems. These modifications can alter the conformation of damaged fragments and change their interaction with oncoming nucleotides during biosynthesis. In this work, the consequences of the formation of 8-oxo-guanine (OG) and 5-formyl-cytosine (fC) in the DNA structure are considered. The structural and genetic experimental data available in the literature for these modifications is analyzed in comparison to the MM and QM results obtained for the simple fragments of damaged DNA. The computations shed light on how the change in the interaction energy between subunits due to the radiation damage alters their biological function. The existence of OG nucleoside in both anti- and syn- base sugar orientations explains its high mutagenicity. The anti- conformation supports the formation of an OG pair with cytosine, resembling the canonical G:C pair with three hydrogen bonds (H-bonds), while the syn- conformation can form mispairs with purines, both outcomes having the energy and structural characteristics favorable for insertion into the duplex. The H-bonded pair of fC with guanine resembles that of an intact base, and the minor probability of formation of mispairs leads to marginal mutagenicity of fC.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400964"},"PeriodicalIF":2.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145191330","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

Prediction of FeS₃ Monolayer with Antiferromagnetic Semiconductor Properties and Janus-Tunable Altermagnetism. 具有反铁磁半导体特性和双面可调谐电磁特性的FeS3单层的预测。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-28 DOI: 10.1002/cphc.202500392

Zhicui Wang, Yanfeng Ge, Wenlei Li, Wenhui Wan, Yong Liu

引用次数: 0

High-Speed Interferometric Scattering Tracking Microscopy of Compartmentalized Lipid Diffusion in Living Cells. 活细胞中区隔化脂质扩散的高速干涉散射跟踪显微镜研究。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-28 DOI: 10.1002/cphc.202400407

Francesco Reina, Christian Eggeling, Christoffer Lagerholm

{"title":"High-Speed Interferometric Scattering Tracking Microscopy of Compartmentalized Lipid Diffusion in Living Cells.","authors":"Francesco Reina, Christian Eggeling, Christoffer Lagerholm","doi":"10.1002/cphc.202400407","DOIUrl":"https://doi.org/10.1002/cphc.202400407","url":null,"abstract":"Lateral diffusion measurements have been -used to infer information about the nano-organization of membranes. We employed interferometric scattering (ISCAT) microscopy at an acquisition rate of 2 kHz to revisit the diffusion dynamics of a phospholipid analog on the plasma membrane of Ptk2 cells. The ISCAT trajectory data are analyzed with an unbiased, statistics-driven pipeline to identify the most likely diffusion mode from a set of plausible diffusion modes. At the ensemble average level, the data are best described as transient compartmentalized diffusion with an average compartment size of 100-110 nm, transient confinement time of 8-10 ms, intracompartmental diffusion coefficient of 0.7-0.9 μm2 s-1, and intercompartmental diffusion coefficient of 0.3-0.4 μm2 s-1. The same analysis applied at the single-trajectory level identifies a complex variety of diffusion modes with 7-8% free, 13-14% confined, 40% transient compartmentalized, and 40% anomalous diffusion. Measurements with larger (Ø40 nm) as compared to smaller (Ø20 nm) gold nanoparticles are found to influence the diffusion rate and confinement strength, but not the underlying lipid diffusion modes. Using Monte Carlo simulations, these experimental results are explored in the wider context of relevant literature. This analysis paints a unifying picture of lipid diffusion on mammalian cell membranes transcending differences between experimental techniques.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400407"},"PeriodicalIF":2.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184634","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

Revisiting CN^- Formation Mechanisms in Electron Collisions with Benzonitrile. 苯并腈电子碰撞中CN-形成机制的再探讨。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-28 DOI: 10.1002/cphc.202500206

Rodrigo Rodrigues, Mónica Mendes, Daniel Bou-Debes, João Ameixa, Ali Kamali, Oddur Ingólfsson, Samuel Eden, Lucas M Cornetta, Filipe Ferreira da Silva

{"title":"Revisiting CN- Formation Mechanisms in Electron Collisions with Benzonitrile.","authors":"Rodrigo Rodrigues, Mónica Mendes, Daniel Bou-Debes, João Ameixa, Ali Kamali, Oddur Ingólfsson, Samuel Eden, Lucas M Cornetta, Filipe Ferreira da Silva","doi":"10.1002/cphc.202500206","DOIUrl":"https://doi.org/10.1002/cphc.202500206","url":null,"abstract":"Radiation-induced processes in the aromatic cyano compound benzonitrile have attracted renewed interest since its detection in the interstellar medium in 2018, and recent studies have elucidated dissociative ionization pathways leading to species such as CN• and HCN, which can play important roles in interstellar chemistry. This work explores negative ion formation from benzonitrile upon electron attachment with mass spectrometry experiments and the most extensive theoretical study to date of the underlying negative ion states and their respective dissociative relaxation pathways. The measurements confirm the previously reported CN- formation at a collision energy of 3.0 eV as well as formation of the dehydrogenated parent anion and phenyl anion and CN- formation in the 7-10 eV energy range. Threshold energies for these dissociation channels are reported at the G4(MP2) level of theory for the first time. Furthermore, by using both scattering calculations and bound state techniques, CN- formation at around 3.0 eV may proceed from a 2B1, π4* shape resonance through nonadiabatic coupling with the σ*, CCN state. In the 7-10 eV range, complete active space plus second-order perturbation (CASPT2) calculations suggest strong contributions from core excited π4* and σ* resonances.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500206"},"PeriodicalIF":2.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184664","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

Organic Mixed Ionic-Electronic Conductors for Organic Electrochemical Transistors: Sidechain Structure Influences Ion Uptake and Functional Performance. 用于有机电化学晶体管的有机混合离子-电子导体：侧链结构对离子吸收和功能性能的影响。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-28 DOI: 10.1002/cphc.202500403

Siyu Qin, Zeyuan Sun, Haoxuan Li, Charleen Rahman, Thomas E Gartner, Elsa Reichmanis

{"title":"Organic Mixed Ionic-Electronic Conductors for Organic Electrochemical Transistors: Sidechain Structure Influences Ion Uptake and Functional Performance.","authors":"Siyu Qin, Zeyuan Sun, Haoxuan Li, Charleen Rahman, Thomas E Gartner, Elsa Reichmanis","doi":"10.1002/cphc.202500403","DOIUrl":"https://doi.org/10.1002/cphc.202500403","url":null,"abstract":"Organic mixed ionic-electronic conductors (OMIECs) are an emerging class of polymeric materials with opportunities for applications in bioelectronics, neuromorphic computing, and various sensing technologies owing to their mixed conduction characteristics. The performance and long-term operational stability of OMIECs, particularly in aqueous environments, can be influenced by the dynamic interactions between polymer functionalities and electrolyte species. This mini review highlights the necessity of integrating advanced operando characterization techniques and computational modeling to successfully investigate structure-property relationships. Then, recent progress in understanding how sidechain design dictates ion transport, hydration, swelling behavior, and mixed conduction properties is summarized. Furthermore, the significant impacts of electrolyte composition on doping mechanisms, structural stability, and device performance are explored; and the persistent challenges associated with extensively studied ethylene glycol sidechain designs and emerging hybrid sidechain strategies that incorporate ionic moieties are examined. Recognizing the current limitations in understanding these complex systems, particularly regarding long-term stability, this outlook focuses on elucidating fundamental structure-property relationships and degradation mechanisms. This understanding is crucial for the rational design and future development of robust and high-performance OMIEC materials for organic electrochemical transistor applications.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500403"},"PeriodicalIF":2.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184716","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