Chemphyschem最新文献_第9页

Molecular Insights into Alkali Metal Interaction with Redox Active Covalent Organic Framework as Cathode in Batteries. 碱金属与电池正极氧化还原活性共价有机骨架相互作用的分子研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-05 DOI: 10.1002/cphc.202400998

Rashi Jain, Sudhir K Sahoo

引用次数: 0

Cover Feature: The Competition Between Cation-Anion and Cation-Triglyme Interaction in Solvate Ionic Liquids Probed by Far Infrared Spectroscopy and Molecular Dynamics Simulations (ChemPhysChem 5/2025) 封面专题：用远红外光谱和分子动力学模拟探测溶剂离子液体中阳离子-阴离子和阳离子-甘油三酯相互作用的竞争（chemphyscheme 5/2025）

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202580502

Jule Kristin Philipp, Koichi Fumino, Andreas Appelhagen, Dietmar Paschek, Ralf Ludwig

引用次数: 0

Cover Feature: Novel Class of Ambipolar Columnar Liquid Crystals Based on Cyclic Dipeptide and Isatin Hybrids (ChemPhysChem 5/2025) 封面专题：基于环二肽和Isatin杂化物的新型双极性柱状液晶（chemphyscheme 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

BiFeO₃ as a Next-Generation Photocatalyst: Bridging Material Design with Environmental Remediation. 新一代光催化剂BiFeO₃：具有环境修复作用的桥接材料设计

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

Evaluating Aromaticity in Ag₆Ru and Ag₁₀Ru as Electron-Precise Superatom Clusters. 评价Ag6Ru和Ag10Ru作为电子精密超原子团簇的芳香性。

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

{"title":"Evaluating Aromaticity in Ag6Ru and Ag10Ru as Electron-Precise Superatom Clusters.","authors":"Mesías Orozco-Ic, Peter L Rodríguez-Kessler, Alvaro Muñoz-Castro","doi":"10.1002/cphc.202401118","DOIUrl":"10.1002/cphc.202401118","url":null,"abstract":"Herein, the superatomic characteristics of the favorable global minima of electron precise clusters are evaluated, leading to stable species featuring catalytic reactive sites and inherent aromaticity in both planar and spherical realms. The results show that Ag6Ru exhibits an electron-precise ten-electron 1S21P <math> <semantics> <mrow><msubsup><mrow></mrow> <mrow><mi>x</mi> <mo>,</mo> <mi>y</mi></mrow> <mn>4</mn></msubsup> </mrow> <annotation>$_{x , y}^{4}$</annotation></semantics> </math> 1D <math> <semantics> <mrow><msubsup><mrow></mrow> <mrow><mi>x</mi> <mi>y</mi> <mo>,</mo> <msup><mi>x</mi> <mn>2</mn></msup> <mo>-</mo> <msup><mi>y</mi> <mn>2</mn></msup> </mrow> <mn>4</mn></msubsup> </mrow> <annotation>$$ {}_{xy,{x}^{2}-{y}^{2}}^{4}$$</annotation></semantics> </math> planar superatomic electron shell structure, related to the 1S21P61D10 18-electron structure of the spherical Ag10Ru cluster, involving seven and ten reactive sites. The favorable electronic structure in such related clusters exhibits diatropic ring currents and long-range shielded regions, supporting the respective planar- and 3D aromatic character. Hence, further planar and 3D relationship between electron precise clusters may trigger a fundamental rationalization in finding stable and useful targets for undergoing catalytic activity for reactions such as oxygen reduction reaction, extending similarities between different cluster shapes at certain sizes.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2401118"},"PeriodicalIF":2.3,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143556012","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

Charge-transfer Adducts vs Iodine(I) Complexes: Dual Role of Halogen Bonding in Reactions of Diiodine with N-donor Bases. 电荷转移加合物与碘(I)配合物：卤素键在二碘与n给体碱反应中的双重作用。

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

Front Cover: Influence of Photoemission Geometry on Timing and Efficiency in 4D Ultrafast Electron Microscopy (ChemPhysChem 5/2025) 封面：光发射几何对4D超快电子显微镜定时和效率的影响（chemphysichem 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

Cryogenic Electron Microscopy Informed Molecular Dynamics Simulations to Investigate the Disulfide Hydrogel Self-Assembly. 低温电镜分子动力学模拟研究二硫化水凝胶自组装。

IF 2.3 3区化学

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

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

{"title":"Cryogenic Electron Microscopy Informed Molecular Dynamics Simulations to Investigate the Disulfide Hydrogel Self-Assembly.","authors":"Yuanming Song, Zhaoxu Li, Justin T Mulvey, J Alfredo Freites, Joseph P Patterson, Douglas J Tobias","doi":"10.1002/cphc.202401085","DOIUrl":"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 reveals a consistent fiber diameter of 5.4 nm for individual fibers. Using cryo-EM-informed radial positional restraints, all-atom molecular dynamics (MD) simulations are employed to reproduce fibers with dimensions closely matching experimental observations, validated further through simulated cryo-EM images. The MD simulations reveal 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 are found to be higher at 70% conversion to the disulfide gelator compared with 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. Herein, it provides novel insights into molecular mechanisms governing active self-assembly and offers strategies for designing tunable materials through controlled assembly conditions.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2401085"},"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. 水热纳米结构有机碳源的可调谐介电碳材料。

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

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