Chemphyschem最新文献_第5页

Photocatalytic Oxygen Evolution with Prussain Blue Coated ZnO Origami Core-Shell Nanostructures. 普鲁士蓝包覆ZnO折纸核壳纳米结构的光催化析氧研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-08 DOI: 10.1002/cphc.202400817

Ruby Phul, Guobin Jia, Emir Utku Skercileroglu, Ratnadip De, Yves Carstensen, Andrea Dellith, Jan Dellith, Jonathan Plentz, Ferdi Karadas, Benjamin Dietzek-Ivansic

引用次数: 0

Colloidal High Entropy Alloy Nanoparticles: Synthetic Strategies and Electrocatalytic Properties. 胶体高熵合金纳米颗粒：合成策略和电催化性能。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-07 DOI: 10.1002/cphc.202400853

Tyler Joe Ziehl, Peng Zhang

{"title":"Colloidal High Entropy Alloy Nanoparticles: Synthetic Strategies and Electrocatalytic Properties.","authors":"Tyler Joe Ziehl, Peng Zhang","doi":"10.1002/cphc.202400853","DOIUrl":"10.1002/cphc.202400853","url":null,"abstract":"High entropy alloy (HEA) nanoparticles (NPs) have attracted much attention recently due to their unprecedented chemical properties. As such, HEA NPs have been used as materials with superior activity toward electrocatalytic applications. Specifically, solid solutions that form randomly mixed single-phased structures have received the most focus in the early stages of HEA NP development for their entropic-driven design and multifunctionality. Advances to non-colloidal and colloidal synthetic methods have allowed for the fabrication of solid solution HEA NPs with varying compositions and complexity to be applied to many practical applications such as fuel cells, energy storage and agriculture. In this review, the current colloidal methods and catalytic mechanisms for solid solution HEA NP synthesis are investigated from the physical chemistry perspective. A comprehensive discussion on the theory, techniques, and electrocatalytic applications of colloidal syntheses for successful solid solution HEA NP formation is presented. Finally, promising perspectives for the continued development of physical insights into structure-property relationships towards improved HEA NP synthesis and application are discussed.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400853"},"PeriodicalIF":2.3,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142945572","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

Correlative Electron Paramagnetic Resonance Imaging and Atomic Force Microscopy of Lithium Deposited on Copper. 铜上沉积锂的相关电子顺磁共振成像和原子力显微镜。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-06 DOI: 10.1002/cphc.202400937

Beatrice Wolff, Christian Hellenbrandt, Peter Jakes, Rüdiger-A Eichel, Josef Granwehr, Florian Hausen

引用次数: 0

Modulating the Optical Properties of Cationic Surfactant Cetylpyridinium Chloride and Hydrazine Mediated Copper Nanoclusters. 阳离子表面活性剂十六烷基吡啶氯和肼介导的铜纳米团簇的光学性质调制。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-05 DOI: 10.1002/cphc.202401021

Shashi Shekhar, Khokan Paria, Sameeksha Agrawal, Saptarshi Mukherjee

引用次数: 0

Radical Addition Reactions: Hierarchical Ab Initio Benchmark and DFT Performance Study. 自由基加成反应：分层 Ab initio 基准和 DFT 性能研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-02 Epub Date: 2024-11-12 DOI: 10.1002/cphc.202400728

Yuman Hordijk, Marco Dalla Tiezza, Daniela Rodrigues Silva, Trevor A Hamlin

{"title":"Radical Addition Reactions: Hierarchical Ab Initio Benchmark and DFT Performance Study.","authors":"Yuman Hordijk, Marco Dalla Tiezza, Daniela Rodrigues Silva, Trevor A Hamlin","doi":"10.1002/cphc.202400728","DOIUrl":"10.1002/cphc.202400728","url":null,"abstract":"We performed a hierarchical ab initio benchmark study of the gas-phase radical addition reactions of X⋅+C2H2 and X⋅+C2H4 (X⋅ = CH3⋅, NH2⋅, OH⋅, SH⋅). The hierarchical series of ab initio methods (HF, MP2, CCSD, CCSD(T)) were paired with a hierarchal series of Dunning basis sets with and without diffuse functions ((aug)-cc-pVDZ, (aug)-cc-pVTZ, (aug)-cc-pVQZ). The HF ground-state wavefunctions were transformed into quasi-restricted orbital (QRO) reference wavefunctions to address spin contamination. Following extrapolation to the CBS limit, the energies from our highest- QRO-CCSD(T)/CBS+ level converged within 0.0-3.4 kcal mol-1 and 0.0-1.0 kcal mol-1 concerning the ab initio method and basis set, respectively. Our QRO-CCSD(T)/CBS+ reference data was used to evaluate the performance of 98 density functional theory (DFT) approximations. The MAE of the best functionals for reaction barriers and energies were: OLYP (1.9 kcal mol-1), BMK (1.0 kcal mol-1), M06-2X (0.9 kcal mol-1), MN12-SX (0.8 kcal mol-1) and CAM-B3LYP (0.8 kcal mol-1). These functionals also accurately reproduce key geometrical parameters of the stationary points within an average 2 % deviation from the reference QRO-CCSD(T)/cc-pVTZ level.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400728"},"PeriodicalIF":2.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142131949","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

Understanding the Electrochemical Carbon Dioxide Reduction Reaction Mechanism of Lattice Tuning of Copper by Silver Single-Crystal Surface. 了解银单晶表面铜晶格调谐的电化学二氧化碳还原反应机理。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-02 Epub Date: 2024-11-09 DOI: 10.1002/cphc.202400757

Tao Zheng, Xia-Guang Zhang

{"title":"Understanding the Electrochemical Carbon Dioxide Reduction Reaction Mechanism of Lattice Tuning of Copper by Silver Single-Crystal Surface.","authors":"Tao Zheng, Xia-Guang Zhang","doi":"10.1002/cphc.202400757","DOIUrl":"10.1002/cphc.202400757","url":null,"abstract":"Intermolecular interactions and adsorbate coverage on a metal electrode's surface/interface play an important role in CO2 reduction reaction (CO2RR). Herein, the activity and selectivity of CO2RR on bimetallic electrode, where a full monoatomic Cu layer covers on Ag surface (CuML/Ag) are investigated by using density functional theory calculations. The surface geometric and electronic structure results indicate that there is high electrocatalytic activity for CO2RR on the CuML/Ag electrode. Specifically, the CuML/Ag surface can accelerate the H2O and CO2 adsorption and hydrogenation while lowering the reaction energy of the rate-determining step. The structure parameters of chemisorbed CO2 with and without H2O demonstrate that activated H2O not only promotes the C-O dissociation but also provides the protons required for CO2RR on the CuML/Ag electrode surface. Furthermore, the various reaction mechanism diagrams indicate that the CuML/Ag electrode has high selectivity for CO2RR, and the efficiency of products can be regulated by modulating the reaction's electric potential.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400757"},"PeriodicalIF":2.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142371107","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 Quinolines: Molecular Dynamics Approach to Assess Their Potential as Acetylcholinesterase Inhibitors for Alzheimer's Disease. 评估喹啉类化合物：用分子动力学方法评估乙酰胆碱酯酶抑制剂治疗阿尔茨海默病的潜力。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-02 Epub Date: 2024-11-08 DOI: 10.1002/cphc.202400653

Mario Prejanò, Isabella Romeo, Luis Felipe Hernández-Ayala, Eduardo Gabriel Guzmán-López, Stefano Alcaro, Annia Galano, Tiziana Marino

{"title":"Evaluating Quinolines: Molecular Dynamics Approach to Assess Their Potential as Acetylcholinesterase Inhibitors for Alzheimer's Disease.","authors":"Mario Prejanò, Isabella Romeo, Luis Felipe Hernández-Ayala, Eduardo Gabriel Guzmán-López, Stefano Alcaro, Annia Galano, Tiziana Marino","doi":"10.1002/cphc.202400653","DOIUrl":"10.1002/cphc.202400653","url":null,"abstract":"Quinoline represents a promising scaffold for developing potential drugs because of the wide range of biological and pharmacological activities that it exhibits. In the present study, quinoline derivatives obtained from CADMA-Chem docking protocol were investigated in the mean of molecular dynamics simulations as potential inhibitors of acetylcholinesterase enzyme. The examined species can be partitioned between neutral, dq815 (2,3 dihydroxyl-quinoline-4-carbaldehyde), dq829 (2,3 dihydroxyl-quinoline-8-carboxylic acid methane ester), dq1356 (3,4 dihydroxyl-quinoline-6-carbaldehyde), dq1368 (3,4 dihydroxyl-quinoline-8-carboxylic acid methane ester) and dq2357 (5,6 dihydroxyl-quinoline-8-carboxylic acid methane ester), and deprotonated, dq815_dep, dq829_dep, dq1356_dep and dq2357_dep. Twelve molecular dynamics simulations were performed including those of natural acetylcholine, of the well-known donepezil inhibitor and of the founder quinoline chosen as reference. Key intermolecular interactions were detected and discussed to describe the different dynamic behavior of all the considered species. Binding energies calculation from MMPBSA well accounts for the dynamic behavior observed in the simulation time proposing dq1368 as promising candidate for the inhibition of acetylcholinesterase. Retrosynthetic route for the production of the investigated compounds is also proposed.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400653"},"PeriodicalIF":2.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11747580/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142280982","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

Unveiling the Inhibitory Effect of Magnolol in the Aggregation of Human Calcitonin (hCT): A Comprehensive In-Silico Study. 揭示木兰醇对人降钙素（hCT）聚集的抑制作用：一项综合体内研究

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-02 Epub Date: 2024-11-20 DOI: 10.1002/cphc.202400679

Mira Jhawar, Sandip Paul

{"title":"Unveiling the Inhibitory Effect of Magnolol in the Aggregation of Human Calcitonin (hCT): A Comprehensive In-Silico Study.","authors":"Mira Jhawar, Sandip Paul","doi":"10.1002/cphc.202400679","DOIUrl":"10.1002/cphc.202400679","url":null,"abstract":"Amyloid fibril formation by some peptides leads to several neurogenetic disorders. This limits their biological activity and increases cytotoxicity. Human calcitonin (hCT), 32 residue containing peptide, known for regulating calcium and phosphate concentration in the blood tends to form amyloids in aqueous medium. Polyphenols are very effective in inhibiting fibril formation. As part of our research, we have taken Magnolol (Mag), which is extracted from the Chinese herb Magnolia officinalis. To evaluate its effectiveness as an inhibitor in preventing hCT aggregation, we conducted an all-atom classical molecular dynamics simulation with varying concentrations of Mag. In presence of Mag, hCT maintains its helical conformation in higher order. Magnolol primarily interacts with hCT via van der Waals interaction. Asp15 residue of hCT, resides in the amyloid region (D15FNKF19) forms strong hydrogen bonding interaction with Mag. Moreover, aromatic residues of hCT interact with Mag through π-π stacking interactions. Our work gives insights into the molecular mechanism of Magnolol in the inhibition of hCT fibril formation to use it as a potential candidate for medicinal purpose.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400679"},"PeriodicalIF":2.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142459198","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

Elementary Steps of Catalytic Reactions Occurring on Metallic Alloy Nanoparticles. 金属合金纳米颗粒上发生催化反应的基本步骤。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-02 Epub Date: 2024-11-18 DOI: 10.1002/cphc.202400521

Vladimir P Zhdanov

引用次数: 0

Aromaticity and Antiaromaticity Reversals between the Electronic Ground State and the Two Lowest Triplet States of Thiophene. 噻吩电子基态和两个最低三重态之间的芳香性和反芳香性逆转。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-02 Epub Date: 2024-11-05 DOI: 10.1002/cphc.202400758

Edward Cummings, Peter B Karadakov

{"title":"Aromaticity and Antiaromaticity Reversals between the Electronic Ground State and the Two Lowest Triplet States of Thiophene.","authors":"Edward Cummings, Peter B Karadakov","doi":"10.1002/cphc.202400758","DOIUrl":"10.1002/cphc.202400758","url":null,"abstract":"It is shown, by examining the variations in off-nucleus isotropic magnetic shielding around a molecule, that thiophene which is aromatic in its electronic ground state (S0) becomes antiaromatic in its lowest triplet state (T1) and then reverts to being aromatic in T2. Geometry relaxation has an opposite effect on the aromaticities of the ππ* vertical T1 and T2: The antiaromaticity of T1 is reduced whereas the aromaticity of T2 is enhanced. The shielding picture around T2 is found to closely resemble those around certain second singlet ππ* excited states (S2), for example, those of benzene and cyclooctatetraene, thought to be \"strongly aromatic\" because of their very negative nucleus-independent chemical shift (NICS) values. It is argued that while NICS values correctly follow the changes in aromaticity along the potential energy surface of a single electronic state, the use of NICS values for the purpose of quantitative comparisons between the aromaticities of different electronic states cannot be justified theoretically and should be avoided. \"Strongly aromatic\" S2 and T2 states should be referred to simply as \"aromatic\" because detailed comparisons between the properties of these states and those of the corresponding S0 states do not suggest higher levels of aromaticity.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400758"},"PeriodicalIF":2.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11747585/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142280979","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