- Publication
- Oct 12, 2021
Do Double-Hybrid Exchange-Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR
Marcelo T. de Oliveira, et al. Journal of Chemical Theory and Computation, 2021, 17(11), 6876-6885
- Publication
- Oct 1, 2021
Efficiency enhancement in orange red thermally activated delayed fluorescence OLEDs by using a rigid di-indolocarbazole donor moiety
Jee Hyun Maeng, et al. Dyes and Pigments, 2021, 194
- Publication
- Oct 1, 2021
Fluorene core with several modification by using donor type triphenylamine and carbazole derivatives for organic light emitting diodes
Ramanaskanda Braveenth, et al. Dyes and Pigments, 2021, 194
- Publication
- Oct 1, 2021
Combined Experimental and Molecular Dynamics Investigation of 1D Rod-like Asphaltene Aggregation in Toluene-Hexane Mixture
Laxman Kumar Kundarapu, et al. Journal of Molecular Liquids, 2021, 339
- Publication
- Oct 1, 2021
Efficiency enhancement in orange red thermally activated delayed fluorescence OLEDs by using a rigid di-indolocarbazole donor moiety
Jee Hyun Maeng, et al. Dyes and Pigments, 2021, 194
- Publication
- Sep 27, 2021
Molecular-Level Examination of Amorphous Solid Dispersion Dissolution
Mohammad Atif Faiz Afzal, et al. Molecular Pharmaceutics, 2021, 18(11), 3999-4014
- Publication
- Sep 10, 2021
Modular Synthesis of Fully Degradable Imine-Based Semiconducting p-Type and n-Type Polymers
Helen Tran, et al. Chemistry of Materials, 2021, 33(18), 7465-7474
- Publication
- Sep 9, 2021
Molecular investigation of artificial and natural sweeteners as potential anti-inflammatory agents
Eleni Chontzopoulou, et al. Journal of Biomolecular Structure and Dynamics, 2021, 40(23), 12608-12620
- Publication
- Sep 1, 2021
Systematic Designs of Dicationic Heteroarylpyridiniums as Negolytes for Nonaqueous Redox Flow Batteries
Seongmo Ahn, et al. ACS Energy Letters, 2021, 6(9), 3390-3397
- Publication
- Sep 1, 2021
Rotational Isomerism of an Amide Substituted Squaraine Dye: A Combined Spectroscopic and Computational Study
Andreas T. R’sch, et al. The Journal of Organic Chemistry, 2021, 86(18), 13100-13103
- Publication
- Sep 1, 2021
A study on the growth mechanism and gas diffusion barrier property of homogeneously mixed silicon-tin oxide by atomic layer deposition
Ju-HwanHan, et al. Ceramics International, 2021, 47(24), 34774-34782
- Publication
- Aug 26, 2021
Achieving Narrow FWHM and High EQE Over 38% in Blue OLEDs Using Rigid Heteroatom-Based Deep Blue TADF Sensitized Host
Ramanaskanda Braveenth, et al. Advanced Functional Materials, 2021, 31(47)
Events
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Life Science
- Oct 22, 2026
Advanced chemical space exploration for the discovery of mutant-selective EGFR inhibitors
In this webinar, Schrödinger’s medicinal and computational chemists will show how they tackled the EGFR triple-mutant problem by coupling industry-leading free energy perturbation technology (FEP+) with de novo design workflows to effectively explore novel chemical space and identify reversible inhibitor scaffolds.
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Life Science
- Nov 4, 2026
Steering high-throughput de novo design toward synthesis-ready leads with an agentic co-scientist
In this webinar, we explore how Schrödinger’s platform brings AutoDesigner, FEP+, and RetroSynth together inside Bunsen, our agentic co-scientist.
Webinars
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Materials Science
- Oct 6, 2026
Accelerating materials innovation with Bunsen, your agentic co-scientist for physics & AI
In this webinar, practical materials development case studies will show how Bunsen moves beyond a conventional chat interface to plan and execute multi-step workflows spanning literature and data analysis, quantum mechanics and molecular dynamics simulations, machine learning, iterative candidate refinement, and the synthesis of results into clear, shareable reports.
Webinar
Life Science
Materials Science
- Sep 23, 2026
Bunsen: Where Validated Scientific Workflows Meet Agentic AI
Join Schrödinger CTO Pat Lorton for an introduction to Bunsen. Pat will share how Bunsen allows researchers to set up, run, and troubleshoot multi-stage workflows without command-line friction or manual setup.
Tutorials
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Introduction to Materials Science Maestro Tutorial
An introduction to Materials Science Maestro, covering basic navigation, an intro to building models and several of the key functionalities of the graphical user interface.
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Disordered System Building and Molecular Dynamics Multistage Workflows
Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate model systems.
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Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
Training Videos
Video
Materials Science
Getting Going with MS Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Launching, Saving and Importing – Getting Going with MS Maestro
Learn Launching, Saving and Importing in the Getting Going with Materials Science (MS) Maestro Video Series.
Video
Materials Science
Navigating the Graphical User Interface – Getting Going with MS Maestro
Learn how to navigate the Graphical User Interface in the Getting Going with Materials Science (MS) Maestro Video Series.
Publications
- Publication
- Jun 3, 2026
Data-Driven Design of Organic Semiconductors Exhibiting Low Reorganization Energy via Hierarchical Variational Autoencoders, Gaussian Mixture Regression, and Bayesian Optimization
Nakanishi, et al. Journal of Chemical Information and Modeling, 2026, 66(12), 7034–7045
- Publication
- May 27, 2026
Digital Discovery of Large-Scale Optoelectronic Materials via MPNICE Machine-Learning Force Fields
Abroshan, et al. Physical Chemistry Chemical Physics, 2026, 28(24), 14764–14774
- Publication
- Apr 23, 2026
Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning
Afzal, et al. ACS Applied Engineering Materials, 2026, 4(5), 2140–2150
Case Studies
Case Study
Materials Science
- Sep 14, 2026
Predict skin products safety and efficacy computationally —ahead of the lab
As global animal testing bans expand, benchwork alone is no longer enough to meet modern safety benchmarks.
Case Study
Materials Science
- Jul 11, 2025
Advancing sustainable food processing through integrated experimental and molecular simulation approaches
Scientists from Schrödinger and UMass carried out comprehensive studies experimentally and computationally to investigate the key properties and extrusion performance of zein-formulated meat alternatives.
Case Study
Life Science
Materials Science
White Papers
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Materials Science
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Materials Science
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Materials Science
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Coarse-Grained Backmapping
Get an overview of the Coarse-Grained Backmapping panel.
Latest insights from Extrapolations blog
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How L’Oreal Uses Digital Simulation to Explore Sustainable Product Ingredients
Most of us could name at least one cosmetic or personal care product that’s essential to looking and feeling our best. Whether it’s a specific kind of soap, a brand of mascara, the right shade of lipstick or the shampoo that works best for our hair, these products have become a critical part of our daily routine.
Uncovering Better Materials for the Spacecraft of Tomorrow
When it comes to solving problems for his job, the work done by Dr. Levi Moore actually is rocket science. As a research chemist with the United States Air Force Research Laboratory, he’s tasked with helping to develop new materials that make it easier and safer to launch rockets into space.
Sustainable Food Packaging Designed at the Atomic Level
Each year, an estimated 330 million metric tonnes of plastic are produced globally. A significant portion of that plastic becomes waste, clogging landfills, rivers, and the ocean for centuries, damaging ecosystems and negatively impacting human health.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
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Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
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