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Simulation Software(material) - List of Manufacturers, Suppliers, Companies and Products

Last Updated： Aggregation Period:Oct 15, 2025～Nov 11, 2025
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Simulation Software Product List

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[Example] MaterialsStudio semiconductor band gap calculation

[Example] MaterialsStudio semiconductor band gap calculation

"Materials Studio" is also useful for semiconductor material development. [Example] We will guide you through the band gap calculation of semiconductor GaAs.

◇Introduction of Band Gap Calculation Example for Semiconductor GaAs - GaAs, a semiconductor, is used in transistors and has the characteristic of high electron mobility. - The energy level between the valence band and the conduction band is called the band gap. - By investigating the band gap, characteristics such as electrical conductivity and conversion efficiency can be understood. - Using quantum mechanical calculations, it is also possible to investigate semiconductors that are attracting attention as materials. 【Product 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 ■ All tasks, including crystal structure creation, calculation condition setting, and calculation result display, can be performed on a single GUI screen. *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp

  • others
  • plastic
  • Other metal materials

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[Case] Electrode Expansion in Charging and Discharging of MaterialsStudio

[Case] Electrode Expansion in Charging and Discharging of MaterialsStudio

"Materials Studio" can perform battery characteristic calculations. [Case Introduction] We will present examples of electrode expansion during charging/discharging.

◇Introduction of Electrode Expansion Cases in Charging/Discharging - Here, we are calculating and plotting the volume of the electrode to observe changes in the active material. - It is believed that the anode experiences an increase in volume due to the weakening of the intercalation bonds in the graphite layers caused by Li intercalation. - In the cathode, the volume increases with the decrease of Li ions. 【Product 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. ■ Compatible with various types of materials. ■ All tasks, including crystal structure creation, calculation condition setting, and calculation result display, can be performed on a single GUI screen. *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp

  • others
  • plastic
  • Other metal materials

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[Example] MaterialsStudio Transition State Exploration

[Example] MaterialsStudio Transition State Exploration

[Example] We will guide you through the exploration of transition states using LST/QST.

◇Transition State Exploration Using LST/QST: Case Study - To explore the potential energy surface of a chemical reaction, information regarding structural, energetic, and kinetic aspects for each step of the reaction process is necessary. - Among that information, finding the transition state is particularly important. - In this case study, we analyze using LST and QST, which are well-known methods for transition state exploration, in Materials Studio. 【Product Features】 ■ Also ideal 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. ■ Compatible with various types of materials ■ All operations, including crystal structure creation, calculation condition settings, and calculation result display, can be performed on a single GUI screen. *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp

  • others
  • plastic
  • Other metal materials

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[Case Study] Reduction of Electrolyte and Formation of SEI Film in MaterialsStudio

[Case Study] Reduction of Electrolyte and Formation of SEI Film in MaterialsStudio

"Materials Studio" can perform battery property calculations [Case Study Introduction].

◇Introduction of examples of electrolyte reduction and SEI film formation - The SEI film refers to the film formed by the decomposition products of the electrolyte on the electrode surface. - Its role includes preventing excessive decomposition of the electrode liquid and regulating the ions absorbed by the electrode; however, an increase in the SEI film can lead to increased electrical resistance and a decline in battery performance. ◆Details of the case - A Li / Li2CO3 / EC model was created. - The energy barrier of the SEI film, which plays a role in preventing excessive ion supply to the electrode, can be observed. - The charge transfer coefficient α, calculated from the Butler-Volmer equation, is approximately 0.22, which matches the experimental value. - This report has enabled a bottom-up modeling approach for battery design. 【Product Features】 ■ Also optimal for "Materials Informatics" ■ Simulation software that streamlines material development It can be used by those engaged in research, development, design, and manufacturing across various industry sectors. ■ Helps in the development of new materials more efficiently and easily. *For more details, please feel free to contact us. Wavefront Inc. Sales Department MAIL: sales@wavefront.co.jp

  • others
  • plastic
  • Other metal materials

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[Case Study] Water Adsorption on the Surface of V2O5 Electrodes Used in Water Batteries

[Case Study] Water Adsorption on the Surface of V2O5 Electrodes Used in Water Batteries

"Materials Studio" can perform battery property calculations [Case Study] Here we introduce a paper case.

In this paper, we analyze the behavior of water molecules adsorbed on surfaces such as V2O5(1 0 0) using Materials Studio. ◇ It is possible to analyze the relationship between functional groups on the surface of 2D layers, density of states, and adsorption properties. 【Product Features】 ■ Also optimal for "Materials Informatics (MI)" ■ Simulation software that streamlines material development ■ Helps in the development of new materials more efficiently and easily *For more details, please feel free to contact us.

  • plastic
  • Other metal materials
  • Contract Analysis

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[Case Study] Li Ion Diffusion Energy on Graphite Anode

[Case Study] Li Ion Diffusion Energy on Graphite Anode

"Materials Studio" can perform battery property calculations [Case Study] Here we introduce a paper case.

By profiling the diffusion energy of ions within the holy graphite, we are conducting discussions on the effects of the holy structure using Materials Studio. ◇ The effects associated with the improvement treatment of graphite anodes can be confirmed. 【Product Features】 ■ Also optimal for "Materials Informatics (MI)" ■ Simulation software that streamlines material development ■ Helps in the development of new materials more efficiently and easily. *For more details, please feel free to contact us.

  • plastic
  • Other metal materials
  • Contract Analysis

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Promotion of Organic Electronics Materials Development

Promotion of Organic Electronics Materials Development

Efficient development of organic electronics materials using the integrated platform Materials Science Suite.

Organic electronics materials are required to have good optoelectronic properties and chemical stability as individual molecules, as well as desirable morphology and thermodynamic properties in the aggregated phase. The Materials Science Suite provides atomic-scale simulations applicable to these systems based on quantum chemistry, molecular dynamics, and machine learning, supporting efficient material development through the insights and theoretical interpretations obtained. *For more details, please refer to the PDF document or feel free to contact us.*

  • Other electronic parts
  • simulator
  • Organic EL

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[Case Study] Investigation of Graphene Materials for Li-S Batteries

[Case Study] Investigation of Graphene Materials for Li-S Batteries

"Materials Studio" can perform battery property calculations [Case Study] Here we introduce a paper case.

By using nitrogen and metal-doped graphene for the cathode, we analyze the adsorption energy on the metal part with respect to lithium polysulfide intermediates. ◎ Calculation Model Using the DMol3 module in the 'Materials Studio' quantum mechanics calculations - The adsorption energy was determined by performing energy calculations on the structure. - Similar calculations were conducted for various polysulfides and patterns of metal atoms on graphene, allowing for comparisons of the relationship between the number of sulfur atoms in polysulfides and the adsorption energy. ◎ Discussion of the Obtained Physical Property Values - Various PDOS and energy values for Li2Sn/AM were presented. - It was observed that when Cr, Fe, Mn, and Cu were used among the metals investigated, there is a strong interaction between polysulfides and Co-N4/graphene, and that this interaction strengthens as the chain length of the polysulfides decreases. 【Product Features】 ■ Also optimal for "Materials Informatics (MI)" ■ Simulation software that streamlines material development ■ Helps in the development of new materials more efficiently and easily *For more details, please feel free to contact us.

  • plastic
  • Other metal materials
  • Contract Analysis

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[Presentation of Materials] Machine Learning and Material Property Prediction

[Presentation of Materials] Machine Learning and Material Property Prediction

Quickly transform data into knowledge based on informatics! Contributing to the field of advanced materials development.

This document introduces the machine learning and material property prediction capabilities of the 'Materials Science Suite' handled by Schrodinger. This product features a powerful and user-friendly integrated informatics environment. With simple GUI operations, it allows for the analysis of experimental and simulation data using molecular structure fingerprints, visualizing the relationship between molecular structures and physical properties, and building machine learning models to predict the physical properties of new molecular structures. [Contents] ■ Background ■ Glass Transition Temperature ■ Prediction of Polymer Properties ■ KPLS Regression Using Fingerprints ■ Further Developments *For more details, please refer to the PDF document or feel free to contact us.

  • Software (middle, driver, security, etc.)
  • simulator

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The 4th VI-grade Users Conference will be held.

The 4th VI-grade Users Conference will be held.

Simulation engineers from various industries around the world gather!

This year, we will hold the "4th VI-grade Users Conference" in Italy. There will be 36 keynote speeches and technical presentations focused on the latest technologies in advanced system simulation across industries such as automotive, motorsports, motorcycles, aerospace, railways, real-time, control, Driver-In-the-Loop, engines, and new mobility concepts, along with three workshops over two days. Additionally, this year's highlight is the newly established technical center, "VI-SimCenter." This center is located close to the conference venue and features three driving simulators from the VI-DriveSim product line on display. Participants will have the opportunity to test drive these simulators alongside the official conference program. This is a rare opportunity for simulation engineers from various industries to gather in one place. We encourage you to consider attending.

  • simulator
  • Analysis Services

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[Data] Quantum ESPRESSO Interface

[Data] Quantum ESPRESSO Interface

By performing it on a single graphical interface, calculations can be done efficiently!

This document introduces the Quantum ESPRESSO Interface handled by Schrodinger's "Materials Science Suite." Through an official partnership, integration between the molecular simulation environment "Maestro" and "Quantum ESPRESSO" has been realized. By performing advanced quantum simulations from crystal structure creation to execution and analysis on a single graphical interface, efficient computational work is possible. Furthermore, calculations using the Effective Screening Medium method allow for the electronic state calculations of various surface-solvent systems, including electrode surface reactions. [Contents] ■ Nanotechnology and Computational Science ■ About Quantum ESPRESSO ■ Main Features of the Quantum ESPRESSO Interface ■ Maestro and Python API ■ Effective Screening Medium Method (ESM Method) *For more details, please refer to the PDF document or feel free to contact us.

  • Software (middle, driver, security, etc.)
  • simulator

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[Japanese Example] Calculation and Analysis Tool for Environmentally Friendly Cosmetic Formulation Design

[Japanese Example] Calculation and Analysis Tool for Environmentally Friendly Cosmetic Formulation Design

[L'Oréal Case] Molecular Dynamics and Coarse-Grained Simulations to Facilitate the Formulation Design of Eco-Friendly Cosmetics

L'Oréal, the world's number one cosmetics company, has gained a deeper understanding of the differences in shear behavior between synthetic polymers and polysaccharide polymers on biomimetic surfaces by utilizing Schrödinger's software. • New insights into the aggregation behavior of shampoo formulations were obtained using simulated hair surfaces. • The influence of polymer topology was demonstrated, linking observed polymer interactions to experimentally observable phenomena. • A framework was established for studying complex formulations in contact with biomimetic surfaces using molecular dynamics simulations. • The design of eco-friendly cosmetic formulations was rationally accelerated.

  • Embedded OS
  • Other polymer materials
  • Computational Chemistry

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