Chemphyschem最新文献

Single GAF domain phytochrome exhibits a pH-dependent shunt on the millisecond timescale.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-02 DOI: 10.1002/cphc.202401022

Florian Trunk, Lisa Köhler, Tobias Fischer, Wolfgang Gärtner, Chen Song, Chavdar Slavov, Josef Wachtveitl

引用次数: 0

Theoretical Design of a Single Cu Atom Supported on 1T-WS2/Graphene Catalyst for Electrocatalytic Nitrate Reduction to Ammonia.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-27 DOI: 10.1002/cphc.202400788

Y X He, Zhili Wang, Q Jiang

引用次数: 0

Solvation structure and dynamics of the thiocyanate anion in mixed N,N-Dimethylformamide-water solvents: A molecular dynamics approach.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-23 DOI: 10.1002/cphc.202400732

Ioannis Skarmoutsos, Ilias G Karvounis

{"title":"Solvation structure and dynamics of the thiocyanate anion in mixed N,N-Dimethylformamide-water solvents: A molecular dynamics approach.","authors":"Ioannis Skarmoutsos, Ilias G Karvounis","doi":"10.1002/cphc.202400732","DOIUrl":"https://doi.org/10.1002/cphc.202400732","url":null,"abstract":"The solvation structure and dynamics of the thiocyanate anion at infinite dilution in mixed N, N-Dimethylformamide (DMF)-water liquid solvents was studied using classical molecular dynamics simulation techniques. The results obtained have indicated a preferential solvation of the thiocyanate anions by the water molecules, due to strong hydrogen bonding interactions between the anion and water molecules. A first hydration shell at short intermolecular distances is formed around the SCN- anion consisting mainly by water molecules, followed by a second shell consisting by both DMF and water molecules. The strong interactions between the thiocyanate anion and water molecules are further reflected upon the calculated intermittent residence lifetimes of water and DMF in the first and second solvation shells. The dependence of the reorientational relaxation times of the thiocyanate anion upon the mole fraction of DMF in the mixtures has been found to be in good agreement with experiment, revealing strong concentration effects upon these relaxation phenomena. An appreciable solvent composition effect upon the low frequency intermolecular vibrations, due to the anion-water interactions, has also been revealed by calculating the atomic velocity correlation functions and corresponding spectral densities of the anion.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400732"},"PeriodicalIF":2.3,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142876359","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

Interplay Between Spinmerism and Spin-Orbit Coupling for a d2 Metal Ion in an Open-Shell Ligand Field.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-23 DOI: 10.1002/cphc.202400914

Pablo Roseiro, Ashini Shah, Saad Yalouz, Vincent Robert

引用次数: 0

The Electronic Spin State of Diradicals Obtained from the Nuclear Perspective: the Strange Case of Chichibabin Radicals.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-23 DOI: 10.1002/cphc.202400707

Gabriel Moise, Saleta Fernandez, Kit Joll, Mikhail Vaganov, Fatima Garcia, Christiane R Timmel, Diego Peña, Arzhang Ardavan

引用次数: 0

Anisotropy factor spectra for weakly allowed electronic transitions in chiral ketones.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-23 DOI: 10.1002/cphc.202400898

Leon Arwin Kerber, Oliver Kreuz, Tom Ring, Hendrike Braun, Robert Berger, Daniel Maximilian Reich

引用次数: 0

The competition between cation-anion and cation-triglyme interaction in solvate ionic liquids probed by far infrared spectroscopy and molecular dynamics simulations.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-23 DOI: 10.1002/cphc.202400991

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

{"title":"The competition between cation-anion and cation-triglyme interaction in solvate ionic liquids probed by far infrared spectroscopy and molecular dynamics simulations.","authors":"Jule Kristin Philipp, Koichi Fumino, Andreas Appelhagen, Dietmar Paschek, Ralf Ludwig","doi":"10.1002/cphc.202400991","DOIUrl":"https://doi.org/10.1002/cphc.202400991","url":null,"abstract":"Glyme-based electrolyte solutions provide new concepts for developing suitable lithium-ion batteries. The so-called solvate ionic liquids (SILs) are promising electrolytes. They are most efficient in equimolar mixtures of lithium bis(trifluoromethanesulfonyl)imide ([Li][NTf2]) and glyme, wherein the [Li]+ cation is supposedly fully solvated by glyme molecules. Here, we performed far (FIR) and mid (MIR) infrared spectroscopy for probing the solvation and local structures around the [Li]+ ions. In particular, we studied the competition between the triglyme molecule and the salt anions for the coordination to the lithium cations with increasing [Li][NTf2] concentration. The formation of nano structures in the [Li][NTf2]:G3 mixtures is discussed in terms of contact (CIP) and solvent-separated (SIP) ion pairs in solution. At low salt concentrations, the [Li]+ cations are solvated by two triglyme molecules resulting in SIPs only. With increasing salt concentration, [Li]+ is predominantly solvated by one triglyme molecule as [Li(glyme)1]+ but still remains in contact to one of the four oxygen atoms of the [NTf2]- anion. Molecular dynamics (MD) simulations provide a molecular picture of the [Li][NTf2]:G3 mixtures that supports the conclusions drawn from the experimental findings.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400991"},"PeriodicalIF":2.3,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142881401","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

Enhanced Simulation of Complicated MXene Materials with Graph Convolutional Neural Networks.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-23 DOI: 10.1002/cphc.202400749

Ziqi Tian, Xin Chen, Zicheng Wan, Sisi Lao

{"title":"Enhanced Simulation of Complicated MXene Materials with Graph Convolutional Neural Networks.","authors":"Ziqi Tian, Xin Chen, Zicheng Wan, Sisi Lao","doi":"10.1002/cphc.202400749","DOIUrl":"https://doi.org/10.1002/cphc.202400749","url":null,"abstract":"MXene, a notable two-dimensional transition metal carbide, has attracted increasing attention in materials science due to its unique attributes, driving innovations in energy storage, sensors, catalysts, and electromagnetic shielding. The property and application performance are determined by the electronic structure, which can be described based on the density of states (DOS). The conventional density functional theory (DFT) calculation is able to provide the DOS spectrum of a specific atomic structure. However, for complicated composition, such as the recently reported high entropy MXene, the DFT calculations in exhaustive structure space are resource-intensive. In this study, machine learning (ML) technique, specifically the crystal graph convolutional neural networks (CGCNN) model, is applied to generate DOS of these MXene models with complex compositions. By using calculations on M3C2 and M4C3 structures as training sets, the DOS of the complex high entropy MXene is well reproduced according to the atomic structure. Moreover, the adsorption energy of lithium is precisely predicted based on the DOS, which can be further employed to screen the potential electrode materials for lithium batteries. Herein, ML method not only streamlines predictions but also enhances the understanding of MXene's intrinsic properties.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400749"},"PeriodicalIF":2.3,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142881390","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

Synthesis and Characterization of N-Doped Carbon Quantum Dots and its Application for Efficient Delivery of Curcumin in Live Cell.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-23 DOI: 10.1002/cphc.202400855

Arun K Upadhyaya, Pratibha Agarwala, Chanchal Sharma, Dibyendu Kumar Sasmal

{"title":"Synthesis and Characterization of N-Doped Carbon Quantum Dots and its Application for Efficient Delivery of Curcumin in Live Cell.","authors":"Arun K Upadhyaya, Pratibha Agarwala, Chanchal Sharma, Dibyendu Kumar Sasmal","doi":"10.1002/cphc.202400855","DOIUrl":"https://doi.org/10.1002/cphc.202400855","url":null,"abstract":"To improve bioavailability, enhance the solubility and stability of the hydrophobic drug curcumin, nanoparticles such as carbon quantum dots (CQDs) are unique choices. In this study, we present a simple, cost-effective, and eco-friendly method for synthesizing nitrogen-doped carbon quantum dots (N-CQDs) and their application in the efficient delivery of hydrophobic drugs curcumin into live cancer cells. The N-CQDs produced in this study exhibit excellent water solubility, remarkable stability, and high biocompatibility. To synthesize the N-CQD, we use a carbon source found naturally (lemon juice) and for doping, we use N-rich doping agents such as ethylene diamine and urea by using eco-friendly chemical oxidation methods. The resulting N-CQDs, with particle sizes under 10 nm, exhibit a good quantum yield, reinforcing their utility for biomedical applications. N-CQDs and drug-loaded particles are evaluated using various techniques like UV-Vis, Fluorescence Spectroscopy, Dynamic Light Scattering (DLS), and Atomic Force Microscopy (AFM) as well. Additionally, we report a remarkable method to use N-CQDs as carriers for the anticancer drug curcumin, significantly enhancing the solubility in live cells. Our research also delved into the application of N-CQDs in in vivo bioimaging and drug release studies within live cancer cells, with a particular focus on their pH-dependence behavior.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400855"},"PeriodicalIF":2.3,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142881397","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

Going from Pt to PGM-free Catalysts: Effects of Ink Compositions on PEM Water Electrolysis.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-23 DOI: 10.1002/cphc.202401015

Janna Wierper, Jannick Hiltrop, Kevinjeorjios Pellumbi, Julia Jökel, Sanden Sebastian, Milosz Kozusznik, Andrzej Mikula, Ulf-Peter Apfel

{"title":"Going from Pt to PGM-free Catalysts: Effects of Ink Compositions on PEM Water Electrolysis.","authors":"Janna Wierper, Jannick Hiltrop, Kevinjeorjios Pellumbi, Julia Jökel, Sanden Sebastian, Milosz Kozusznik, Andrzej Mikula, Ulf-Peter Apfel","doi":"10.1002/cphc.202401015","DOIUrl":"https://doi.org/10.1002/cphc.202401015","url":null,"abstract":"The commercialisation of PEM water electrolysis is still hindered by the necessity of using noble metals that are rare, expensive and therefore unsustainable. To replace the benchmark HER catalyst Pt with more abundant materials, promising non-noble catalysts need to be identified and optimal electrode preparation and electrolysis conditions need to be transferred between catalyst materials to reveal their full potential under industrially relevant conditions. This study investigates the optimal ink composition for spray-coating the cathode regarding the effects on electrode structure, performance and catalyst layer composition. The ratio of catalyst to binder and carbon support was varied as well as the specific carbon material and the resulting electrodes were analysed via polarisation curves, electrochemical impedance spectroscopy, X-ray photo-electron spectroscopy and scanning electron microscopy for three different catalysts. These results show that ink compositions with a catalyst : carbon : binder ratio of 3:1:1 using Carbon Vulcan give the highest performance. Interestingly, resulting trends concerning electrochemical behaviour and electrode structure observed with different characterisation techniques can be transferred between Pt catalysts and non-noble transition metal chalcogenide materials. Boosting the performance via ink optimisation is much more pronounced for the non-noble catalysts, narrowing the gap to competing with noble standard Pt materials.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401015"},"PeriodicalIF":2.3,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142876356","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