Materials Science

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

Our platform has powered the design of breakthrough materials in a wide array of industries, from organic electronics to specialty chemicals to polymer manufacturing.

Based on the principles of classical and quantum mechanics, our platform:

  • Expands exploration of chemical space and suggests unexpected solutions
  • Informs materials selection with rigorous evaluation of candidates against known systems
  • Reduces costs by quickly identifying nonproductive pathways of research
  • Saves time on synthesis and analysis by prioritizing the most promising solutions
  • Provides deep insights into the mechanisms and structure-property relationships that determine performance

Open new frontiers in materials design.

Explore how your industry is deploying our
computational solutions:

Catalysis and reactivity

Enhanced in silico design of catalysts and reactive precursors for the creation of materials. Our platform enables the simulation, optimization,...

Complex formulations and solutions

Enabled optimization and efficiency for complex and evolving structures. Complex and evolving structures, often in fluid states, play a crucial...

Energy capture and storage

Empowered atomistic modeling enabling accurate predictions. Our platform empowers atomistic modeling of materials for batteries, fuel cells, and...

Machine learning and informatics

Collaborative web-based interface drives successful prediction of materials properties.

Organic electronics

Key property predictions with automated workflows and high-throughput computation. Schrödinger provides fast, accurate, and easy-to-use solutions...

Polymers and soft matter

Model builders, adaptable workflows and analysis tools for discovery of novel polymers and fluid materials. Chemical reactivity, physical...

Solids and hard matter

Accurate examination of bulk and surface properties in inorganic materials. Our platform leverages quantum mechanics to predict the bulk and...

Thin film deposition and semiconductors

Controlled guidance and time-saving solutions using atomic-scale simulation. Most of today's high-tech devices, from solar panels to smartphone...

  • THE VALUE OF THE SCHRÖDINGER PLATFORM

    Atomic-level molecular simulation is transforming materials science — and we’re proud to be leading that revolution.

    In this paper, Carla (Estridge) Reynolds, Ph.D., a next-generation composite materials engineer at Boeing, describes how she used our computational platform to develop structure and predict thermophysical properties of thermoset matrix materials for aerospace composites. As she explains, the platform allows her to incorporate more complex curing mechanisms than would normally be used to simulate the curing process for epoxy thermoset resins.

    The result: A more accurate prediction of the resin network topology and thermomechanical properties of the epoxy thermoset resin.

    Read more in the journal Polymer.

  • THE VALUE OF THE SCHRÖDINGER PLATFORM

    At Schrödinger, we’re delighted to be collaborating with Professor Jang-Joo Kim of Seoul National University to advance the development and design of organic electronic materials, for use in smartphones, monitors, cameras, and TVs with OLED displays.

    The clarity and efficiency of such displays results in part from the orientation of molecules in molecular films. That orientation dictates crucial electrical and optical properties, such as charge mobility, absorption, emission, and ionization potential.

    In this paper, Professor Kim and his team used our platform to simulate the vacuum deposition process of phosphors on organic layers. They were then able to predict emitting dipole orientation with a strong degree of accuracy. This research exemplifies how our platform can help users design more efficient materials — an outcome that not only leads to better products but also can help companies conserve energy, minimize waste, and lower costs.

    Read the full paper in Nature Communications.

  • THE VALUE OF THE SCHRÖDINGER PLATFORM

    “Schrödinger MS platform provides valuable tools for predictive modeling. It is remarkably convenient and time-saving that all operations (from simply drawing a structure to modeling and analyzing simulations with thousands of molecules) can be performed within the platform. Schrödinger technology has already helped us recognize new interactions and properties that used to be unknown for some types of our molecules. We take these discoveries into account when making decisions about what molecules we should synthesize next”

     —Andrey Borzenko, Capacitor Sciences

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