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[Analysis Case] Evaluation of Electrochemical Properties of Azobenzenes through Quantum Chemical Calculations

Prediction and evaluation of the redox properties and electronic states of organic compounds used in batteries and other applications.

Aromatic azo compounds with reduction activity are attracting attention as low-environmental-impact next-generation organic active materials that can replace the currently dominant metal active materials in alkaline ion batteries and redox flow batteries. Evaluating battery performance is useful through the examination of the electronic structure and redox properties of materials using simulations in addition to experiments. This document presents examples of quantum chemical calculations of the reduction potential of azobenzene and its carboxylic acid derivative salts, as well as molecular orbital calculations. In this way, the electrochemical properties of materials can be estimated through simulations. Measurement methods: Computational science, AI, data analysis Product field: Secondary batteries Analysis purpose: Evaluation of chemical bonding states "For more details, please download the document or contact us."

Company：一般財団法人材料科学技術振興財団　MST
Price：Other

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[Analysis Case] CO2 Adsorption Simulation on MOF using GCMC Method

The adsorption properties of nano-porous materials such as MOF and zeolite can be predicted!

MOFs (Metal-Organic Frameworks) are attracting attention as nano-porous materials with potential applications in separation processes, catalysis, and gas storage. The combinations of MOF topology, linkers, and metal nodes are vast, and the types of synthesizable MOFs are virtually limitless. Therefore, prior screening and understanding of the structure, function, and properties are crucial for the development of new MOF materials. In this case study, we predicted the CO2 adsorption amounts for various MOFs using the GCMC (Grand Canonical Monte Carlo) method and examined the factors affecting the adsorption characteristics.

Company：一般財団法人材料科学技術振興財団　MST
Price：Other

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Biophysical property evaluation service

We are conducting ultra-deep analysis (AUC), fluorescence ultra-deep analysis (FDS-AUC), and others.

We offer biophysical property evaluation services. Using various methods, we quantitatively analyze and characterize aggregates of proteins across a wide range of size domains, as well as perform analyses of post-translational modifications such as oxidation, disulfide bonds, and deamidation of proteins through peptide mapping. We also provide services such as LC-MS/MS. Please feel free to contact us if you have any requests. 【Service Details】 ■ Analysis of protein aggregates ■ Analytical ultracentrifugation (AUC) ■ Mass Photometry (MP) ■ LC-MS/MS ■ Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) ■ Interaction analysis *For more details, please download the PDF or feel free to contact us.

Company：ユー・メディコ
Price：Other

Other Analysis
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Characterization Services - List of Manufacturers, Suppliers, Companies and Products | IPROS GMS

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[Analysis Case] Evaluation of Electrochemical Properties of Azobenzenes through Quantum Chemical Calculations

[Analysis Case] CO2 Adsorption Simulation on MOF using GCMC Method

Biophysical property evaluation service

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