Chemphyschem最新文献_第5页

BiFeO₃ as a Next-Generation Photocatalyst: Bridging Material Design with Environmental Remediation.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202401092

Devender Jalandhara, Sanjeev Kumar, Sandeep Kumar, Rekha M M, S V Sharma, Sandeep Kaushal

{"title":"BiFeO₃ as a Next-Generation Photocatalyst: Bridging Material Design with Environmental Remediation.","authors":"Devender Jalandhara, Sanjeev Kumar, Sandeep Kumar, Rekha M M, S V Sharma, Sandeep Kaushal","doi":"10.1002/cphc.202401092","DOIUrl":"https://doi.org/10.1002/cphc.202401092","url":null,"abstract":"Bismuth ferrite (BiFeO₃) is a multiferroic perovskite material with a narrow band gap (~2.1 eV), demonstrating significant potential as a photocatalyst for environmental remediation and sustainable energy applications. Its photocatalytic capabilities include dye degradation, air purification, wastewater treatment, and hydrogen generation, all driven by its ability to harness visible light. This review critically examines the factors influencing the photocatalytic performance of BiFeO₃ (BFO) and its doped derivatives. Advances in synthesis techniques, such as sol-gel, hydrothermal, and combustion methods, are discussed concerning particle size, crystallinity, and surface modifications. Key strategies, including rare earth element doping, heterostructure formation, and co-catalyst integration, are explored for their role in enhancing charge separation and light absorption, achieving efficiency improvements of over 90 % in some cases. The mechanistic pathways of photocatalysis, with a focus on electron-hole dynamics and radical generation, are analyzed to provide deeper insights into material performance. Despite its potential, challenges such as limited stability and rapid recombination rates persist. This review identifies critical research gaps and proposes directions for optimizing BFO's design and scalability, reinforcing its relevance as a next-generation photocatalyst for addressing global environmental and energy challenges.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401092"},"PeriodicalIF":2.3,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143556011","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

Cover Feature: Novel Class of Ambipolar Columnar Liquid Crystals Based on Cyclic Dipeptide and Isatin Hybrids (ChemPhysChem 5/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202580503

Rahul Ahmed, Paresh Kumar Behera, Anjana K N, Anitha B, Alakananda Patra, Sandeep Kumar, Manoj AG Namboothiry, Ammathnadu Sudhakar Achalkumar

引用次数: 0

Evaluating Aromaticity in Ag6Ru and Ag10Ru as Electron Precise Superatom Clusters.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202401118

Mesías Orozco Ic, Peter L Rodríguez-Kessler, Alvaro Muñoz-Castro

引用次数: 0

Front Cover: Influence of Photoemission Geometry on Timing and Efficiency in 4D Ultrafast Electron Microscopy (ChemPhysChem 5/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202580501

Simon A. Willis, David J. Flannigan

引用次数: 0

Charge-transfer Adducts vs Iodine(I) Complexes: Dual Role of Halogen Bonding in Reactions of Diiodine with N-donor Bases.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202500076

Amanda Burnell, Maison Hardin, Matthias Zeller, Sergiy V Rosokha

{"title":"Charge-transfer Adducts vs Iodine(I) Complexes: Dual Role of Halogen Bonding in Reactions of Diiodine with N-donor Bases.","authors":"Amanda Burnell, Maison Hardin, Matthias Zeller, Sergiy V Rosokha","doi":"10.1002/cphc.202500076","DOIUrl":"10.1002/cphc.202500076","url":null,"abstract":"The interaction of diiodine with quinuclidine (QN) and 4-dimethylaminopyridine (DMAP) in solutions with 1 : 1 molar ratio of reactants at room temperature produced (in essentially quantitative yields) pure charge-transfer QN⋅I2 adducts and iodine(I) salt [DMAP-I-DMAP]I3, respectively. In comparison, the quantitative formation of pure iodine (I) salt [QN-I-QN]I5 was observed for the room-temperature reactions of QN with a 50 % excess of I2, and the charge-transfer adducts of I2 with DMAP (and other pyridines) were formed when reactions were carried out at low temperatures. Computational analysis related the switch from the formation of charge-transfer adducts to iodine(I) complexes in these systems to the strength of the halogen bonding of diiodine to the N-donor bases. It shows that while the halogen-bonded adducts represent critical intermediates in the formation of iodine(I) complexes, exceedingly strong halogen bonding between diiodine and the base prevents any subsequent transformations. In other words, while halogen bonding usually facilitates electron and halogen transfer, the halogen-bonded complexes may serve as \"black holes\" hindering any follow-up processes if this intermolecular interaction is too strong.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500076"},"PeriodicalIF":2.3,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143540293","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

Cryo-EM Informed Molecular Dynamics Simulations to Investigate the Disulfide Hydrogel Self-Assembly.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-03 DOI: 10.1002/cphc.202401085

Yuanming Song, Zhaoxu Li, Justin Mulvey, J Alfredo Freites, Joseph Patterson, Douglas J Tobias

{"title":"Cryo-EM Informed Molecular Dynamics Simulations to Investigate the Disulfide Hydrogel Self-Assembly.","authors":"Yuanming Song, Zhaoxu Li, Justin Mulvey, J Alfredo Freites, Joseph Patterson, Douglas J Tobias","doi":"10.1002/cphc.202401085","DOIUrl":"https://doi.org/10.1002/cphc.202401085","url":null,"abstract":"Disulfide hydrogels, derived from cysteine-based redox systems, exhibit active self-assembly properties driven by reversible disulfide bond formation, making them a versatile platform for dynamic material design. Detailed cryogenic electron microscopy (cryo-EM) analysis revealed a consistent fiber diameter of 5.4 nm for individual fibers. Using cryo-EM-informed radial positional restraints, all-atom molecular dynamics (MD) simulations were employed to reproduce fibers with dimensions closely matching experimental observations, validated further through simulated cryo-EM images. The MD simulations revealed that the disulfide gelator (CSSC) predominantly adopts an open conformation, with hydrogen bonds emerging as the key intermolecular force stabilizing the fibers. Notably, intermolecular interactions were found to be higher at 70% conversion to the disulfide gelator compared to 100%, comparable with past unrestrained simulations. Water molecules and solute-water hydrogen bonds are present throughout the fiber, indicating that the fiber remains hydrated. These findings underscore the potential role of the thiol precursor CSH in stabilizing the transient phase and highlight the importance of CSH-CSSC interplay. This study provides novel insights into molecular mechanisms governing self-assembly and offers strategies for designing tunable materials through controlled assembly conditions.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401085"},"PeriodicalIF":2.3,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143540296","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

Tunable Dielectric Carbon Materials from Hydrothermally Nanostructured Organic Carbon Sources.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-03 DOI: 10.1002/cphc.202400711

Andrea C Landázuri, Yuliana Pullas, Luis Miguel Prócel, Darío Niebieskikwiat, Lourdes M Orejuela-Escobar, Marco León, Víctor H Guerrero, Nelson Herrera, Christian Luciani, Julio C Chacón-Torres

{"title":"Tunable Dielectric Carbon Materials from Hydrothermally Nanostructured Organic Carbon Sources.","authors":"Andrea C Landázuri, Yuliana Pullas, Luis Miguel Prócel, Darío Niebieskikwiat, Lourdes M Orejuela-Escobar, Marco León, Víctor H Guerrero, Nelson Herrera, Christian Luciani, Julio C Chacón-Torres","doi":"10.1002/cphc.202400711","DOIUrl":"10.1002/cphc.202400711","url":null,"abstract":"This work presents a systematic study of the electronic response and physico-chemical characteristics from hydrothermally treated organic carbon sources (banana peels and cocoa husks). Both samples are exposed to 150 °C and 210 °C for 2, 4, and 6 hours. X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and conductivity measurements are used to describe the electronic properties for each organic carbon source. A multicategorical statistical optimization model let us to identify the best dielectric performance considering: a) temperature treatment, b) exposure time, c) frequency, and d) the organic carbon source. Our results indicate that cocoa husk hydrothermally treated samples (CHH) exhibited the best dielectric response, originating from high carboxyl concentrations or diamond-like carbon structures at 150 °C for 6 and 2 hours. In contrast, banana peel hydrothermally treated samples (BPH) are good conductors in comparison to CHH, due to low carboxylation or highly graphitization. This study provides valuable insights into the fundamental structure of lignocellulosic carbon sources that can aid in the development of energy storage and microwave technologies by transforming agricultural residues into high-value electronic materials.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400711"},"PeriodicalIF":2.3,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143536770","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

Bond Alternation and Bond Equalization in Linear and Cyclic Conjugated Hydrocarbons: Compared Roles of Sigma and pi Binding using Orbital Forces.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-27 DOI: 10.1002/cphc.202500045

Patrick Chaquin, François Volatron

引用次数: 0

Discriminating High from Low Energy Conformers of Druglike Molecules: An Assessment of Machine Learning Potentials and Quantum Chemical Methods 区分类药物分子的高能与低能构象：对机器学习潜力和量子化学方法的评估。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-27 DOI: 10.1002/cphc.202400992

Linghan Kong, Richard A. Bryce

{"title":"Discriminating High from Low Energy Conformers of Druglike Molecules: An Assessment of Machine Learning Potentials and Quantum Chemical Methods","authors":"Linghan Kong, Richard A. Bryce","doi":"10.1002/cphc.202400992","DOIUrl":"10.1002/cphc.202400992","url":null,"abstract":"Accurate and efficient prediction of high energy ligand conformations is important in structure-based drug discovery for the exclusion of unrealistic structures in docking-based virtual screening and de novo design approaches. In this work, we constructed a database of 140 solution conformers from 20 druglike molecules of varying size and chemical complexity, with energetics evaluated at the DLPNO-CCSD(T)/complete basis set (CBS) level. We then assessed a selection of machine learning potentials and semiempirical quantum mechanical models for their ability to predict conformational energetics. The GFN2-xTB tight binding density functional method correlates with reference conformer energies, yielding a Kendall's τ of 0.63 and mean absolute error of 2.2 kcal/mol. As putative internal energy filters for screening, we find that the GFN2-xTB, ANI-2x and MACE-OFF23(L) models perform well in identifying low energy conformer geometries, with sensitivities of 95 %, 89 % and 95 % respectively, but display a reduced ability to exclude high energy conformers, with respective specificities of 80 %, 61 % and 63 %. The GFN2-xTB method therefore exhibited the best overall performance and appears currently the most suitable of the three methods to act as an internal energy filter for integration into drug discovery workflows. Enrichment of high energy conformers in the training of machine learning potentials could improve their performance as conformational filters.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 8","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202400992","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143522741","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

Spherical Nucleic Acids Meet Acoustic Levitation: A Breakthrough in Synthesis and Application.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-26 DOI: 10.1002/cphc.202401008

Leiming Chu, Ning Li, Heng Gao, Shixuan Yang, Guangping Li, Honglin Liu

{"title":"Spherical Nucleic Acids Meet Acoustic Levitation: A Breakthrough in Synthesis and Application.","authors":"Leiming Chu, Ning Li, Heng Gao, Shixuan Yang, Guangping Li, Honglin Liu","doi":"10.1002/cphc.202401008","DOIUrl":"10.1002/cphc.202401008","url":null,"abstract":"Spherical nucleic acids (SNAs), with their densely packed nucleic acid shells and programmable functionalities, have become indispensable in nanomedicine and biosensing. Developed synthesis methods, including salt aging, pH modulation, freeze-thaw cycling, n-butanol dehydration, evaporation drying, and microwave heating, have enabled foundational advances but are constrained by slow kinetics, compromised structural uniformity and especially harsh reaction conditions, making them unsuitable for in situ tracking of biological events. This concept article introduces acoustic levitation synthesis as a groundbreaking alternative, uniquely addressing these limitations through a rapid, green, and highly controllable process. By leveraging non-contact acoustic radiation forces, this method enables the synthesis of ultrahigh-density SNAs within minutes under ambient conditions, eliminating the need for toxic reagents or energy-intensive steps. The resulting SNAs exhibit superior homogeneity and stability compared to conventional approaches. We critically evaluate the conceptual novelty and limitations of this technique. Potential applications in surface-enhanced Raman spectroscopy (SERS) and targeted therapeutics are highlighted, positioning acoustic levitation as a transformative tool for next-generation nanobiotechnology.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401008"},"PeriodicalIF":2.3,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143499444","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