Materials Science

Atomic-scale simulation can accelerate the development of new materials by helping identify the most promising structures and formulations before you begin synthesis and testing.

Our platform is powering the design of novel materials in a wide array of industries, including aerospace, energy, semiconductors, and electronic displays.

Open new frontiers with discovery at scale for materials science

OUR COMPUTATIONAL PLATFORM FOR MATERIALS

The Schrödinger platform integrates predictive physics-based simulation with machine learning techniques to accelerate materials design. Our iterative process is designed to accelerate evaluation and optimization of chemical matter in silico ahead of synthesis and characterization. Promising compounds emerging from successive synthetic rounds can be optimized even further through additional computation cycles.

The result: Our platform accelerates the optimization and discovery of novel materials solutions at lower cost and a higher likelihood of success compared to traditional methods.

Benefits of Materials R&D Digitization

Expands exploration of chemical space and suggests novel solutions

EXPANDS EXPLORATION

Accurately predicts targets through rigorous evaluation of candidates against known systems

PREDICTS ACCURATELY

Reduces costs by quickly identifying nonproductive pathways of research

REDUCES COSTS

Saves time on synthesis and analysis by prioritizing the most promising solutions

SAVES TIME

Provides deep insights into the mechanisms and structure-property relationships that determine performance

PROVIDES DEEP INSIGHTS

Drive research in a multitude of project areas

The Schrödinger materials science platform accelerates materials design and discovery with applications in a wide variety of industries. Learn more about how materials science is advancing the future of technology in these fast growing fields.

ORGANIC ELECTRONICS

Scale up atomistic-scale simulations and predictive analysis of key optoelectronic properties such as optical spectra, bond dissociation energy, charge-carrier mobility, and thermomechanical stability, enabling rapid design and screening of advanced organic electronic materials.

Airplane

POLYMERIC MATERIALS

Employ automated physics-based workflows and polymer specific machine learning to design new monomers and additives, screen formulations, and optimize manufacturing. Capture key performance and process properties such as glass transition, modulus, water uptake, barrier, and reactivity.

Consumer Packaged Goods

Consumer Packaged Goods

Use atomic and coarse-grained scale models to predict assembly and stability of emulsions, explore interfacial properties between packaging materials and consumer products, build and validate machine learned models for flavor and fragrance chemistries using sensory data, engineer enzymes for optimization of biochemical engineering processes like fermentation, and use quantum mechanical simulations to provide insight to ingredient stability in food and cleaning products.

Catalysis and Reactivity

CATALYSIS AND REACTIVE SYSTEMS

Streamline and automate the analysis, discovery, and optimization of efficient and selective catalysts and reactive systems by providing critical insights through a range of physics-based chemical simulation and data analysis tools.

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SEMICONDUCTORS

Simulate the chemistry of nanofabrication - depositing or etching materials with atomic layer precision - by using specialized modelling tools for organometallic molecules, adsorption onto surfaces and the effect of process conditions. Design novel chemicals and save time in optimizing processes for semiconductor logic, memory, solar or sensing devices.

Electric vehicle charging

ENERGY CAPTURE AND STORAGE

Incorporate and manage experimental and computational data for energy capture and storage materials to explore novel chemistry by predicting key atomistic-scale properties through physics-based simulation and data-driven predictive analysis.

COMPLEX FORMULATIONS

Assess bulk and interfacial properties using atomistic and coarse-grained models, enabling rational design of chemistry for materials formulations. Drive the selection of optimal solution components and conditions for consumer packaging, drug formulation, and industrial processes.

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METALS, ALLOYS AND CERAMICS

Use atomistic-scale simulation technologies as well as machine learning approaches to support structural and compositional optimization of advanced inorganic materials such as metal alloys and ceramics. Provide physics-based insights to understand the characteristics of inorganic surfaces and interfaces with respect to key mechanical, electronic, magnetic and dielectric properties.

LiveDesign for Materials

Transformative Enterprise Informatics

LiveDesign is an enterprise informatics platform that enables teams to rapidly advance materials discovery projects by collaborating, designing, experimenting, analyzing, tracking, and reporting in a centralized platform. This collaborative ideation solution enables teams of computational, synthetic, analytical, and process scientists, and engineers to work through problems and share results on one platform.

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Featured Products

MS Maestro

Portal to Schrödinger's materials science modeling and analysis solutions with modernized user interface integrated with the latest automation technology

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Jaguar

Fast, efficient, and accurate molecular electronic structure calculation package connecting chemistry to real-world materials design and development challenge

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Desmond

GPU-powered high-performance molecular dynamics engine providing measures to investigate thermomechanical properties of materials

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OPLS4

Vehicle to a revolutionary advance in modern force field technology, covering extensive chemical surface describe chemical behavior of materials with high accuracy

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Explore Our Complete Guide to Schrödinger's Materials Science products

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The Schrödinger Advantage

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Training

Check out Materials Science Tutorials, Webinars, Videos and Online Courses
Training materials for Materials Science

Science Articles

Advanced Machine Learning to Accelerate Materials Research
Learn more about the science behind the Schrödinger Materials Science Platform

Recent Publications

Exploring the Mechanism of Hypochlorous Acid Decomposition in Aqueous Solutions
2019View
Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study
2018View
Synthesis, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study and anti-tubercular activity of condensed oxadiazole and pyrazine derivatives
2017View

 

Open new frontiers with discovery at scale for materials design

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