[Example] Optical property calculation of coumarin using MaterialsStudio
Introduction of a simulation case for calculating the optical properties of coumarin using Materials Studio.
Case Study Utilizing "Materials Studio" ◇ Coumarin molecules are a type of aromatic compound derived from plants, represented by cherry leaves. Additionally, it is known that coumarin molecules are optically active. By utilizing one of the modules, "DMOL3," we can gain insights into optical properties in such cases. In this case study, we simulated the optical properties of coumarin molecules in both vacuum and aqueous solvent. Furthermore, the consideration of the solvent was conducted using the COSMO solvent model. 【Features】 ■ Also optimal for "Materials Informatics" ■ Simulation software that streamlines material development Available for use by those engaged in research, development, design, and manufacturing across various industries ■ Helps in the development of new materials more efficiently and easily. ■ Supports various types of materials ■ Allows for the creation of crystal structures, setting of calculation conditions, and display of calculation results all on a single GUI screen. *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp
basic information
【Tools】 ■ Quantum Mechanics Simulation Tool ■ Classical Simulation Tool ■ Mesoscale Simulation Tool ■ Statistical Tool ■ Analysis/Crystallization Tool 【Examples】 ・Crystal Growth ・Behavior of Atoms on Crystal Surfaces ・Crystal Analysis ・Calculation of Physical Properties ・Sputtering Simulation ・Improvement of Lubricant Performance ・Catalysts ・Tribochemical (Lubrication) Reactions etc. *For more details, please feel free to contact us. Wavefront Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp URL: http://www.wavefront.co.jp/
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Model number/Brand name
『Materials Studio』
Applications/Examples of results
For more details, please refer to the catalog or feel free to contact us.
Detailed information
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Materials Studio provides a graphical user environment called Materials Studio Visualizer, which can be used to create, manipulate, and display models of molecules, crystals, surfaces, polymers, and mesoscale structures.
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Multiscale Simulation of Materials 'Materials Studio' is a comprehensive modeling/simulation platform equipped with: - Quantum mechanics (Density Functional Theory) - Classical mechanics (Molecular Dynamics Calculations) - Mesoscale (Dissipative Particle Dynamics Calculations, etc.) along with statistical, analytical/crystallization tools.
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I will show the model of the initial structure.
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Here is the data sheet of the calculation results. The spectrum has changed slightly due to the consideration of the solvent in the calculations.
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