Materials Science

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

We believe 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 is designed to enable the simulation,...

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's platform is designed to enable design of high-...

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

Examination of bulk and surface properties in inorganic materials with a high degree of accuracy. Our platform leverages quantum mechanics to...

Thin film deposition and semiconductors

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

  • THE VALUE OF THE SCHRÖDINGER PLATFORM

    Molecular simulation at work for materials design

    In this paper, Carla (Estridge) Reynolds, Ph.D., a next-generation composite materials engineer at Boeing, reports a study in which she used our computational platform to generate cross-linked structures and predict thermophysical properties of thermoset matrix materials for aerospace composites. The paper describes how the properties are impacted by variation in curing.

    The result: A more accurate understanding of the impact of reaction kinetics on 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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