Chemphyschem最新文献_第5页

High-Pressure Stability and Electronic Properties of Sodium-Rich Nitrides: Insights from First-Principles Calculations. 富钠氮化物的高压稳定性和电子特性：第一原理计算的启示。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-24 DOI: 10.1002/cphc.202401150

Qiuyue Li, Qiuping Yang, Shuai Han, Fei Li, Yansun Yao, Guochun Yang

{"title":"High-Pressure Stability and Electronic Properties of Sodium-Rich Nitrides: Insights from First-Principles Calculations.","authors":"Qiuyue Li, Qiuping Yang, Shuai Han, Fei Li, Yansun Yao, Guochun Yang","doi":"10.1002/cphc.202401150","DOIUrl":"10.1002/cphc.202401150","url":null,"abstract":"Using first-principles structure search calculations, we investigated the phase stability of sodium-nitrogen (Na-N) compounds under high pressure. Our study reveals that increasing pressure promotes the formation of Na-rich nitrides, leading to the prediction of three previously unreported stoichiometries: Na2N, Na5N, and Na8N. Notably, the electride Na5N undergoes a pressure-induced structural transition from a P6/mmm to a P63/mmc phase. This transformation is characterized by spatial reorientation and redistribution of interstitial anionic electrons (IAEs). In the P63/mmc phase, IAEs adopt a zero-dimensional, triangular-like configuration, whereas in the low-pressure P6/mmm phase, they form an interconnected, graphene-like network. With increasing pressure, P63/mmc phase undergoes a transition from metallic to semiconducting behavior due to the increased interaction between sodium and IAEs. Additionally, C2/m Na8N, featuring triangular- and ship-like IAEs, is predicted to exhibit superconductivity. Our findings provide new insights into the behavior and stability of Na-rich nitrides under high-pressure conditions.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401150"},"PeriodicalIF":2.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490983","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

Substituent Effect of Superhalogens on the Metallodrug IMeAuCl: A DFT Study. 超卤素对金属药物 IMeAuCl 的取代作用：DFT 研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-24 DOI: 10.1002/cphc.202401124

Xin Cheng, Bin Liu, Jing-Hua Chen, Wei-Ming Sun

{"title":"Substituent Effect of Superhalogens on the Metallodrug IMeAuCl: A DFT Study.","authors":"Xin Cheng, Bin Liu, Jing-Hua Chen, Wei-Ming Sun","doi":"10.1002/cphc.202401124","DOIUrl":"10.1002/cphc.202401124","url":null,"abstract":"Halogens are usually involved in numerous anticancer drugs and play an important role in anticancer activity. Taking the IMeAuCl, a potent anticancer drug as an example, the substituent effect of superhalogens X@B12N12 (X=F, Cl, and Br) on the structures, electronic properties, and chemical reactivity with biomolecular targets of this metallodrug has been investigated. Substituting X@B12N12 for the Cl atom of IMeAuCl results in polar covalent bonds between Au and N atoms in the resulting Au-X (X=F, Cl, and Br) derivatives. The introduction of superhalogens enhances the polarity and solubility of Au-X, which enables them to directly react with biological target molecules without undergoing hydrolysis. In particular, it is found that the higher electron affinity (EA) of X@B12N12 results in the lower energy barrier of the reaction between Au-X and target molecules, which maybe benefit its high biological activity. With regard to this, another complex Au-BF4 with better anticancer activity has been also designed by replacing the Cl atom of IMeAuCl with BF4, a well-known superhalogen with higher EA value than X@B12N12. Thus, this study provides a new strategy to improve the antitumor activity of halogen-containing drugs from a theoretical point of view.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401124"},"PeriodicalIF":2.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143482260","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

NMR Insights into Pore Architecture and Li⁺ Accessibility for Optimized Energy Density in Li-O₂ Batteries.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-24 DOI: 10.1002/cphc.202400938

Santiago Agustín Maldonado-Ochoa, Sofía Raviolo, Fernando Cometto, Guillermina Leticia Luque, Fabián Vaca Chávez

{"title":"NMR Insights into Pore Architecture and Li+ Accessibility for Optimized Energy Density in Li-O2 Batteries.","authors":"Santiago Agustín Maldonado-Ochoa, Sofía Raviolo, Fernando Cometto, Guillermina Leticia Luque, Fabián Vaca Chávez","doi":"10.1002/cphc.202400938","DOIUrl":"10.1002/cphc.202400938","url":null,"abstract":"Lithium-oxygen batteries have gained prominence in recent years due to their potential advantages over conventional lithium-ion batteries, including higher energy density, cost-effectiveness and environmental sustainability. To fully exploit these advantages, it is essential to understand the interplay between porous carbon electrode materials and electrolytes in these devices. This study presents a nuclear magnetic resonance investigation of the confined LiTFSI (lithium bis(trifluoromethanesulfonyl)imide) - TEGDME (tetraethylene glycol dimethyl ether) electrolyte within carbonaceous materials with different pore sizes. Three carbon materials (microporous, mesoporous, and hierarchical) were synthesized from the same precursor to ensure equivalent surface chemistry, which was verified by X-ray photoelectron spectroscopy. The dynamics and distribution of solvent and Li ions in the different pores were studied by <math> <semantics><msup><mrow></mrow> <mn>1</mn></msup> <annotation>${^1 }$</annotation> </semantics> </math> H and <math> <semantics><msup><mrow></mrow> <mn>7</mn></msup> <annotation>${^7 }$</annotation> </semantics> </math> Li, 1D and 2D exchange, NMR spectroscopy. It was found that the accessibility of Li <math> <semantics><msup><mrow></mrow> <mo>+</mo></msup> <annotation>${^+ }$</annotation> </semantics> </math> within the pores of the carbonaceous material depends not only on their size but also on their size distribution. The knowledge gained from this study can contribute to the design of the appropriate pore size distribution, which could optimize the electrolyte utilization and consequently increase the energy density of lithium-oxygen batteries.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400938"},"PeriodicalIF":2.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490988","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

Car-Parrinello Molecular Dynamics Elucidate Atomic Nitrogen Reactivity Under Nanoflask (C₇₀) Confinement Conditions.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-23 DOI: 10.1002/cphc.202400755

Núbia Maria Nunes Rodrigues, Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, Heibbe C B de Oliveira, Luciano Ribeiro

引用次数: 0

Navigating Antibiotic Resistance in Gram-Negative Bacteria: Current Challenges and Emerging Therapeutic Strategies.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-19 DOI: 10.1002/cphc.202401057

Reshma Kumari, Ishu Saraogi

引用次数: 0

Two-Dimentional Conductive Metal-Organic Frameworks: Promising Materials for Advanced Energy Storage.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-18 DOI: 10.1002/cphc.202400769

Guang Zhang, Long Chen

引用次数: 0

Exploring the Potential of Quantum Dot-Sensitized Solar Cells: Innovation and Insights. 探索量子点敏化太阳能电池的潜力：创新与见解。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-18 DOI: 10.1002/cphc.202400800

Jyoti Singh, Rakhi Thareja, Pragati Malik

{"title":"Exploring the Potential of Quantum Dot-Sensitized Solar Cells: Innovation and Insights.","authors":"Jyoti Singh, Rakhi Thareja, Pragati Malik","doi":"10.1002/cphc.202400800","DOIUrl":"10.1002/cphc.202400800","url":null,"abstract":"Photovoltaic technologies have garnered significant attention towards generating renewable and clean energy from solar power. Quantum-dot-sensitized solar cells represent a promising third-generation photovoltaic technology that offers alternatives to conventional silicon-based solar cells due to their unique properties, their favourable optoelectronic properties for photovoltaic applications including simplified manufacturing, lower processing temperatures, enhanced flexibility, semi-transparent design, and a theoretical efficiency up to 44 %. The unique characteristic of tailoring the size and composition of quantum dots makes them valuable absorber materials capable of efficiently harnessing a broader range of the solar spectrum. The potential of quantum dot-sensitized solar cells to revolutionize the field of photovoltaic technology is a cause for optimism. However, the major limitation of the overall power conversion efficiency lies in their inability to absorb ultraviolet and near-infrared. Therefore, a photovoltaic technology that can effectively harness the entire solar spectrum becomes imperative. This review discusses the synthesis and light conversion mechanisms of these solar cells. Additionally, it offers an overview of the various advancements made in quantum dot-sensitized solar cells for enhancement in the efficiency of energy conversion. It focuses on the light-absorbing materials used, their efficiency, and the advantages and drawbacks of quantum dot solar cell technology.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400800"},"PeriodicalIF":2.3,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143448335","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

Computational Studies of Enzymes for C-F Bond Degradation and Functionalization.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-17 DOI: 10.1002/cphc.202401130

Kendra M Cunningham, Wook Shin, Zhongyue J Yang

{"title":"Computational Studies of Enzymes for C-F Bond Degradation and Functionalization.","authors":"Kendra M Cunningham, Wook Shin, Zhongyue J Yang","doi":"10.1002/cphc.202401130","DOIUrl":"10.1002/cphc.202401130","url":null,"abstract":"Organofluorine compounds have revolutionized chemical and pharmaceutical industries, serving as essential components in numerous applications and aspects of modern life. However, their bioaccumulation and resistance to degradation have resulted in environmental pollution, posing significant risks to human and animal health. The exceptionally strong C-F bond in these compounds makes their degradation challenging, with current methods often requiring extreme experimental conditions. Therefore, the development of eco-friendly approaches that operate under milder conditions is crucial, with enzyme-mediated C-F bond cleavage strategies emerging as a particularly promising solution. In this review, we present an overview of how computational approaches, including molecular docking, molecular dynamics simulations, quantum mechanics/molecular mechanics calculations, and bioinformatics, have been utilized to investigate the mechanisms underlying enzymatic C-F bond degradation and functionalization. This review highlights how these computational approaches provide critical insights into the atomic-level interactions and energetics underlying enzymatic processes, offering a foundation for the rational design and engineering of enzymes capable of addressing the challenges posed by fluorinated compounds. This review covers several types of enzymes including: fluoroacetate dehalogenases, cysteine dioxygenase, L-2-haloacid dehalogenase, cytochrome P450, fluorinase and tyrosine hydroxylase.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401130"},"PeriodicalIF":2.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143439996","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 Atmospheric Gas Species on an Argyrodite-Type Sulfide Solid Electrolyte During Moisture Exposure (ChemPhysChem 4/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-17 DOI: 10.1002/cphc.202580401

Yusuke Morino, Daisuke Ito, Misae Otoyama, Hikaru Sano

{"title":"Front Cover: Influence of Atmospheric Gas Species on an Argyrodite-Type Sulfide Solid Electrolyte During Moisture Exposure (ChemPhysChem 4/2025)","authors":"Yusuke Morino, Daisuke Ito, Misae Otoyama, Hikaru Sano","doi":"10.1002/cphc.202580401","DOIUrl":"https://doi.org/10.1002/cphc.202580401","url":null,"abstract":"The Front Cover illustrates the effects of various atmospheric gas species on an argyrodite-type sulfide solid electrolyte, Li6PS5Cl during moisture exposure, examined by using multiple analytical methods. The electrolyte powder was exposed to different gases: Ar, Ar+CO2, O2, and O2+CO2, all under a dew point of −20 °C. The generation of H2S gas was unaffected by the atmospheric gases; however, the conductivity retention of the electrolyte significantly differed. CO2 exposure promoted the formation of carbonates, whereas O2 exposure facilitated the formation of phosphates and sulfonates. These reactions led to surface degradation and a consequent reduction in conductivity. More information can be found in the Research Article by Y. Morino, H. Sano and co-workers (DOI: 10.1002/cphc.202400872).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture>\u0000 </div>\u0000 </figure>\u0000 ","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202580401","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143431138","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

Cover Feature: In Silico Screening of CO2-Dipeptide Interactions for Bioinspired Carbon Capture (ChemPhysChem 4/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-17 DOI: 10.1002/cphc.202580402

Amarachi G. Sylvanus, Grier M. Jones, Radu Custelcean, Konstantinos D. Vogiatzis

引用次数: 0