Introducing Schrödinger's materials development support products in an easy-to-understand manner.
Support for property prediction, analysis, and design based on molecular structure and nanoscale structure through large-scale statistical analysis of experimental data and high-precision nanoscale simulations.
We will introduce the features of Schrödinger's Materials Science Solutions (MSS) in an easy-to-understand manner. 【Product Features】 ■ Molecular design using quantum calculations ■ Prediction of liquid and polymer physical properties ■ Crystals, surfaces, and interfaces: First-principles calculations for periodic systems, chemical reactions on electrodes and catalysts, and a wide range of applications to semiconductors/molecular crystals/MOFs ■ Statistical analysis and machine learning ■ Flexible and powerful GUI/CUI user interface *For more details, please feel free to contact us.
basic information
Our Materials Science Suite can accommodate a wide range of materials research fields. ■ Property predictions using Density Functional Theory (DFT) calculations and first-principles calculations for periodic systems HOMO/LUMO/pKa/solvent effects/IR/Raman/UV-vis/VCD/NMR/oxidation/reduction potentials/triplet excited state energy/TADF S1-Tx gap/fluorescence/phosphorescence/vibrational calculations/structure optimization/transition state calculations/reaction pathway analysis/adsorption energy/bond dissociation energy/electron and hole mobilities/reorientation (rearrangement, reconfiguration) energy ■ Property predictions using Molecular Mechanics (MM), Molecular Dynamics (MD), and Coarse-Grained MD Density/conformation analysis/cross-linked structures/Young's modulus/viscosity/surface tension/glass transition temperature (Tg)/molecular diffusion/thermal expansion/crystal morphology/swelling/stress-strain curves/solubility parameters Methods available for use in machine learning Generation of various descriptors and fingerprints/Partial Least Squares (PLS) regression/multiple linear regression (MLR)/Principal Component Regression (PCR)/Kernel PLS/Bayesian classification/Recursive Partitioning (RP) analysis/Self-Organizing Maps/Tg, dielectric constant, boiling point, vapor pressure prediction models/genetic algorithms/active learning
Price information
For more details, please feel free to contact us.
Delivery Time
Applications/Examples of results
For more details, please refer to the PDF document or feel free to contact us.
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September 16 (Monday) to 20 (Friday): Presentation and exhibition at the 85th Autumn Meeting of the Japan Society of Applied Physics.
Schrödinger, Inc. will be presenting and exhibiting at the 85th Autumn Meeting of the Japan Society of Applied Physics from September 16 (Monday) to September 20 (Friday). 【Presentation】 Date and Time: September 18 (Wednesday) 13:30 - 13:45 Title: "Exploration of New Titanium Nitride Structures Using Local Formal Charge" Presenter: Yuta Aoki, Schrödinger, Inc. Location: Niigata City, Toki Messe 2F A24 Keywords: oxynitride, semiconductor, photocatalyst We proposed a new titanium nitride with an optimal band structure for visible light-responsive photocatalysts for water splitting. To screen stable structures from a large number of candidate structures, we proposed a method to calculate the local formal charge of Ti atoms from local structures, which was used to narrow down the subjects for first-principles calculations. The resulting structure was found to have its valence band edge raised by over 1 eV compared to TiO2, indicating a band structure suitable for visible light water splitting. 【Booth】K-13
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June 4 (Tuesday) to June 7 (Friday) - Free Web Seminar: Introduction of case studies on simulation software for materials science and the use of materials informatics.
Schrödinger, Inc. will hold a materials science web seminar titled 'Schrodinger Materials Science Seminar Japan 2024' from June 4 (Tuesday) to June 7 (Friday). In recent years, computational chemistry has established itself as an essential foundational technology in the development of various materials, ranging from semiconductors and electronic components to everyday products. Since its founding in 1990, Schrödinger has continuously worked on enhancing software and informatics for molecular design, providing practical solutions for the efficiency of various material developments. We will be hosting a seminar to introduce case studies utilizing these software tools. The content will be satisfying for both those with experience in simulations and machine learning, as well as those who are just starting out. We welcome participation in any sessions of interest, so please feel free to join us.
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September 7 (Thursday) to 15 (Friday) - "Free Web Seminar" introducing case studies on the use of simulation software for materials science and materials informatics.
Schrödinger, Inc. will hold a materials science web seminar titled 'Schrödinger Materials Science Seminar Japan 2023' from September 7 (Thursday) to September 15 (Friday). In recent years, computational chemistry has established itself as an essential foundational technology in various materials development, ranging from semiconductors and electronic components to everyday products. Since its founding in 1990, Schrödinger has continuously worked on enhancing software and informatics for molecular design, providing practical solutions for the efficiency of various materials development. We will be hosting a seminar to introduce case studies of these software applications. The content will be satisfying not only for those with experience in simulations and machine learning but also for those who are just starting out. You are very welcome to attend only the sessions that interest you, so please feel free to join us.
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July 26 (Tuesday) to 29 (Friday) - Free Web Seminar: Introduction to Case Studies on Simulation Software for Materials Science and the Use of Materials Informatics.
Schrödinger, Inc. will hold a materials science web seminar titled "Schrodinger Materials Science Seminar Japan Summer 2022" from July 26 (Tuesday) to July 29 (Friday). Our company develops, sells, and provides services for software aimed at materials science, including: - The "Materials Science Suite," a simulation software platform that enables advanced analysis and property predictions at the atomic scale, - The "LiveDesign" platform for materials informatics. In the seminar, we will clearly introduce what can specifically be done using these software tools. The content will be of interest not only to those with experience in simulation and machine learning but also to those who are just starting out. We encourage you to participate freely.
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We will be exhibiting at the "Spring Academic Conference of the Applied Physics Society" from March 22 (Tuesday) to March 26 (Saturday).
Schrödinger, Inc. will be exhibiting at the "Spring Academic Conference of the Japan Society of Applied Physics" held at Aoyama Gakuin University, Sagamihara Campus (Sagamihara City, Kanagawa Prefecture) from March 22 (Tuesday) to March 26 (Saturday), 2022. At our exhibition booth, we will provide explanations of our products and services, as well as consultations regarding any challenges you may have. We look forward to welcoming researchers interested in atomic-level simulations related to semiconductor manufacturing and resin encapsulation using molecular simulation software. Please feel free to stop by!
