- Publication
- May 10, 2021
CN-substituted ortho-terphenyl core based high triplet energy bipolar host materials for stable and efficient blue TADF devices
Lee, et al. 2021
- Publication
- Apr 28, 2021
Highly Efficient Solution-Processed Organic Light-Emitting Diodes Containing a New Cross-linkable Hole Transport Material Blended with Commercial Hole Transport Materials
Hyein Ha, et al. ACS Applied Materials & Interfaces, 2021, 13(18), 21954-21963
- Publication
- Apr 9, 2021
Thermal Atomic Layer Etching of Aluminum Oxide (Al2O3) Using Sequential Exposures of Niobium Pentafluoride (NbF5) and Carbon Tetrachloride (CCl4): A Combined Experimental and Density Functional Theory Study of the Etch Mechanism
Varun Sharma, et al. Chemistry of Materials, 2021, 33 (8), 2883-2893
- Publication
- Apr 1, 2021
Acceptor-Donor-Acceptor-Type Orange-Red Thermally Activated Delayed Fluorescence Materials Realizing External Quantum Efficiency Over 30% with Low Efficiency Roll-Off
Durai Karthik, et al. Advanced Materials, 2021, 33(18)
- Publication
- Mar 23, 2021
One-Pot Chemo-bioprocess of PET Depolymerization and Recycling Enabled by a Biocompatible Catalyst, Betaine
Kim, et al. ACS Catal., 2021, 11(7), 3996-4008
- Publication
- Feb 26, 2021
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
Gao, et al. J. Phys. Chem. A, 2021, 125(9), 1827-1836
- Publication
- Feb 18, 2021
A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
Zhang, et al. Sci Rep, 2021, 11, 4089
- Publication
- Jan 31, 2021
TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix
Woo, et al. J. Phys. Chem. A, 2021, 125(5), 1234-1242
- Publication
- Jan 12, 2021
Ultrathin and Bifunctional Polymer-Nanolayer-Embedded Separator to Simultaneously Alleviate Li Dendrite Growth and Polysulfide Crossover in Li-S Batteries
Lim, et al. ACS Appl. Energy Mater., 2021, 4(1), 611-622
- Publication
- Jan 1, 2021
Molecular Dynamics Prediction Verified by Experimental Evaluation of the Solubility of Different Drugs in Poly(decalactone) for the Fabrication of Polymeric Nanoemulsions
Jasmin Pyrh’nen, et al. Advanced NanoBiomed Research, 2022
- Publication
- Dec 21, 2020
High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications
Afzal, et al. ACS Appl. Polym. Mater., 2020, X, X
- Publication
- Dec 17, 2020
Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
Zhang, et al. Sci Rep, 2020, 10, 22149
Events
Event
Materials Science
- Jun 16th-18th, 2026
CPHI & PMEC China 2026
Schrödinger is excited to be participating in the CPHI & PMEC China conference taking place on June 16th – 18th in Shanghai, China.
Event
Life Science
- Jun 16, 2026
Schrödinger Medicinal Chemistry Symposium 2026
Join us for the inaugural Schrödinger Medicinal Chemistry Symposium (SMCS), an event specifically curated for the med chem community.
Webinar
Materials Science
- Jun 17th-23rd, 2026
Composite resin formulation with AI and machine learning in action
This webinar with demos will demonstrate how integrating ML with molecular simulation enables faster, more informed development of next-generation resin formulations.
Webinars
Webinar
Materials Science
- Jun 17th-23rd, 2026
Composite resin formulation with AI and machine learning in action
This webinar with demos will demonstrate how integrating ML with molecular simulation enables faster, more informed development of next-generation resin formulations.
Webinar
Materials Science
- Jun 25, 2026
Formulation machine learning and optimization for accelerated materials discovery
Join our upcoming webinar to learn how your R&D team can leverage automated data driven solutions to guide the design of versatile chemical solutions.
Webinar
Materials Science
- Jun 3, 2026
A predictive modeling platform for studying degradation, reactivity, and catalysis of small molecule active pharmaceutical ingredients recording
In this webinar, we present recent advances in automated, end-to-end solutions for studying degradation, reactivity, and catalysis of active pharmaceutical ingredients (APIs).
Documentation
- Documentation
Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
- Documentation
Membrane Analysis Panel
Calculate structural properties for a lipid membrane over the selected frames of a trajectory.
- Documentation
Membrane Analysis Viewer Panel
View plots of the structural properties of a lipid over the course of a molecular dynamics trajectory, generated using the Membrane Analysis panel.
Tutorials
- Tutorial
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.
- Tutorial
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.
- Tutorial
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
- Jan 20, 2026
Quantum-Enhanced Neural Exchange-Correlation Functionals
Sokolov, et al. Physical Review A, 2026, 113, 012427
- Publication
- Jan 8, 2026
Molecular Dynamics Insights into Ibuprofen Nanocrystal Dissolution Put in the Context of Classical Nucleation Theory
Skrdla, et al. Molecular Pharmaceutics, 2026, 23(2), 1089-1100
- Publication
- Jan 3, 2026
Material Property Simulation for Advanced Packaging
Li, et al. Journal of Electronic Materials, 2026, 55, 1664–1673
Case Studies
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
Case Study
Materials Science
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
- Quick Reference Sheet
Materials Science Panel Explorer
Get an overview of the Materials Science Panel Explorer panel for filtering for tools of interest.
Latest insights from Extrapolations blog
Blog
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.
Free learning resources
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.
Other Resources