Chemphyschem最新文献_第7页

Review of Catalytic Electrodes Containing Iron-Cobalt-Nickel Composite Components for Water Electrolysis. 含铁-钴-镍复合成分的水电解催化电极综述。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-29 DOI: 10.1002/cphc.202400500

Ming Du, Xiao Lv, Zhi Yong Cao, Qi Jun Wang, Jun-E Qu

引用次数: 0

The Aromaticity of Osmapentalenes Derivatives - An Analysis Based on Electron-Delocalization Indices. 欧司马品烯衍生物的芳香性。基于电子定位指数的分析。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-29 DOI: 10.1002/cphc.202400713

Rafael Grande-Aztazi, Eduard Matito, Jesus M Ugalde, Jose M Mercero

{"title":"The Aromaticity of Osmapentalenes Derivatives - An Analysis Based on Electron-Delocalization Indices.","authors":"Rafael Grande-Aztazi, Eduard Matito, Jesus M Ugalde, Jose M Mercero","doi":"10.1002/cphc.202400713","DOIUrl":"10.1002/cphc.202400713","url":null,"abstract":"A systematic investigation of the aromatic features of the electronic structures of a family of recently synthesized osmapentalene derivatives has been carried by means of indices derived from the calculated one-electron density matrix of the corresponding geometry optimized compounds, and complemented by the analysis of the valence molecular orbitals and the delocalized bonding units emerging from the adaptive natural density partitioning method. The calculated delocalization indices between consecutive atom pairs, and normalized multicenter indices are very suggestive of the aromatic character of the equatorial fused carbon rings (except triangular ones) for all the members of the family. Since the electron-delocalization based indices allow precise quantification of the aromaticity, differences of the aromatic character among the various members have also been highlighted, and have been found to be consistent with the magnetic based criteria indices reported earlier. Finally, the valence molecular orbitals along with the delocalized bonding units of the adaptive natural density partitioning indicate that the aromaticity of these compounds is sustained by either 10 or 14 π electrons, which satisfy the Hückel aromatic electron counting rule.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400713"},"PeriodicalIF":2.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142521112","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

Impact of Replicas and Simulation Length on In Silico Behaviors of a Protein Domain. 复制和模拟长度对蛋白质结构域硅学行为的影响

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-29 DOI: 10.1002/cphc.202400783

Arumay Biswas, Riley K Eisert-Sasse, C Denise Okafor

{"title":"Impact of Replicas and Simulation Length on In Silico Behaviors of a Protein Domain.","authors":"Arumay Biswas, Riley K Eisert-Sasse, C Denise Okafor","doi":"10.1002/cphc.202400783","DOIUrl":"10.1002/cphc.202400783","url":null,"abstract":"Molecular dynamics (MD) simulations are immensely valuable for studying protein structure, function and dynamics. Their ability to capture atomic-level behavior of molecules and describe their evolution over time makes it a powerful synergistic tool for biochemistry, structural biology and other life sciences. To advance research and knowledge on reasonable timescales, researchers must optimize the amount of useful information extracted from simulation data while often frugally managing computational resources. Often, this involves balancing the length of MD trajectories with the number of replicas of a given system, with the aim of maximizing sampling of the conformational landscape. However, identifying this balance is not always intuitive, and the lack of standards among researchers can produce large variability in results and predictions from MD measurements. Here, we investigate the variability in MD results when simulation length and replica numbers are varied. Using a 231-amino acid domain, we compare measurements from independent trajectories to a benchmark trajectory of 3, 1000-ns replicates. We perform these simulations on 27 protein-ligand complexes, allowing us to compare ligand-specific rankings of complexes across independent replicas. Our results reveal that some MD measurements are accurately ranked by single trajectories, while others are not. We uncover similar variability in the effects of trajectory lengths on measurements. Our findings suggest that a one-size-fits-all approach to MD simulations is not necessarily the best approach, and depending on the intended measurements and research question, it may be advantageous sometimes to prioritize longer trajectories over multiple replicas. This work provides important considerations for researchers while designing simulation studies.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400783"},"PeriodicalIF":2.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142543952","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

Radiation and DNA Origami Nanotechnology: Probing Structural Integrity at the Nanoscale. 辐射与 DNA 折纸纳米技术：纳米级结构完整性探测。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-29 DOI: 10.1002/cphc.202400863

João Ameixa, Leo Sala, Jaroslav Kocišek, Ilko Bald

{"title":"Radiation and DNA Origami Nanotechnology: Probing Structural Integrity at the Nanoscale.","authors":"João Ameixa, Leo Sala, Jaroslav Kocišek, Ilko Bald","doi":"10.1002/cphc.202400863","DOIUrl":"10.1002/cphc.202400863","url":null,"abstract":"DNA nanotechnology has emerged as a groundbreaking field, using DNA as a scaffold to create nanostructures with customizable properties. These DNA nanostructures hold potential across various domains, from biomedicine to studying ionizing radiation-matter interactions at the nanoscale. This review explores how the various types of radiation, covering a spectrum from electrons and photons at sub-excitation energies to ion beams with high-linear energy transfer influence the structural integrity of DNA origami nanostructures. We discuss both direct effects and those mediated by secondary species like low-energy electrons (LEEs) and reactive oxygen species (ROS). Further we discuss the possibilities for applying radiation in modulating and controlling structural changes. Based on experimental insights, we identify current challenges in characterizing the responses of DNA nanostructures to radiation and outline further areas for investigation. This review not only clarifies the complex dynamics between ionizing radiation and DNA origami but also suggests new strategies for designing DNA nanostructures optimized for applications exposed to various qualities of ionizing radiation and their resulting byproducts.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400863"},"PeriodicalIF":2.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142543954","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

Machine Learning-Guided Prediction of Hydroformylation. 机器学习指导下的加氢甲酰化预测。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-29 DOI: 10.1002/cphc.202400773

Haonan Shi, Chaoren Shen, Zheng Huang, Kaiwu Dong

引用次数: 0

Multicompartmentalized Micellar Structures by Gold Nanoparticles Grafted with Diblock-Copolymer Ligands. 接枝了二嵌段共聚物配体的金纳米粒子的多室化微胶囊结构。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-28 DOI: 10.1002/cphc.202400747

Marina Sebastian, Andreas Fery, Arash Nikoubashman, Christian Rossner

引用次数: 0

Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study. 铁铬镍中熵合金中的氧吸附、吸收和扩散：一项 ab initio 研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-28 DOI: 10.1002/cphc.202400885

Farhan Khalid, Meifeng Li, Jing Liu, Hao Zhang

引用次数: 0

Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li-S Batteries. 锂-S 电池放电过程中硫/碳共聚物阴极拉曼指纹的 Ab Initio 仿真。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-28 DOI: 10.1002/cphc.202400681

Rana Kiani, Huiying Sheng, Timo Held, Oliver Löhmann, Sebastian Risse, Daniel Sebastiani, Pouya Partovi-Azar

{"title":"Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li-S Batteries.","authors":"Rana Kiani, Huiying Sheng, Timo Held, Oliver Löhmann, Sebastian Risse, Daniel Sebastiani, Pouya Partovi-Azar","doi":"10.1002/cphc.202400681","DOIUrl":"10.1002/cphc.202400681","url":null,"abstract":"Sulfur/carbon copolymers have emerged as promising alternatives for conventional crystalline sulfur cathodes for lithium-sulfur batteries. Among these, sulfur-n-1,3-diisopropenylbenzene (S/DIB) copolymers, which present a 3D network of DIB molecules interconnected via sulfur chains, have particularly shown a good performance and, therefore, have been under intensive experimental and theoretical investigations. However, their structural complexity and flexibility have hindered a clear understanding of their structural evolution during redox reactions at an atomistic level. Here, by performing state-of-the-art ab initio molecular dynamics-based Raman spectroscopy simulations, we investigate the spectral fingerprints of S/DIB copolymers arising from local structures during consecutive reactions with lithium. We discuss in detail Raman spectral changes in particular frequency ranges which are common in S/DIB copolymers having short sulfur chains and those consisting of longer ones. We also highlight those distinctive spectroscopic fingerprints specific to local S/DIB structures containing only short or long sulfur chains. This distinction could serve to help distinguish between them experimentally during discharge. Our theoretically predicted results are in a good agreement with experimental Raman measurements on coin cells at different discharge stages. This work represents, for the first time, an attempt to compute Raman fingerprints of sulfur/carbon copolymer cathodes during battery operation including quantum-chemical and finite-temperature effects, and provides a guideline for Raman spectral changes of arbitrary electrodes during discharge.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400681"},"PeriodicalIF":2.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142521153","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

Strategic Design of Anion-Responsive Triarylboranes Exhibiting Colorimetric and Fluorometric Red-Shift for Sensing and Optoelectronic Applications. 为传感和光电应用战略性设计具有比色和荧光红移的阴离子响应型三芳基硼烷。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-28 DOI: 10.1002/cphc.202400894

Youhei Takeda

引用次数: 0

2D Transition Metal Chalcogenides (TMDs) for Electrocatalytic Hydrogen Evolution Reaction: A Review. 用于电催化氢气进化反应的二维过渡金属卤化物 (TMD)：综述。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-10-28 DOI: 10.1002/cphc.202400640

Fei Yang, Xu Huang, Chao Su, Er-Hong Song, Bing-Xia Liu, Bei-Bei Xiao

引用次数: 0