- Publication
- Oct 1, 2023
Hole transport materials for QLEDs: a combined approach of machine learning and atomistic simulation
Abroshan, et al. Organic and Hybrid Light Emitting Materials and Devices, 2023, 12659
- Publication
- Sep 19, 2023
Thiazoline Carbene−Au(I)−Amide complexes exhibiting dimer electroluminescence
Ruduss, et al. Journal of Luminescence, 2023, 264, 120197
- Publication
- Sep 15, 2023
Investigation of luminescent and liquid crystalline properties of the supramolecular hydrogen bonded complexes formed from non-mesogenic pyridine derivatives and lauric acid
Devadiga, et al. Journal of Molecular Liquids, 2023, 386, 122515
- Publication
- Sep 7, 2023
Predicting Emission in Substituted N-Alkyl Carbazoles to Create New Mechanoluminescent Molecules
Malme, et al. Chemistry Select, 2023, 8(34), e202300508
- Publication
- Sep 1, 2023
Highly efficient organic light emitting diodes fabricated by solution process with new hole transport materials cross-linked at 120 °C
Le, et al. Chemical Engineering Journal, 2023, 471, 144540
- Publication
- Aug 30, 2023
Accelerating next-generation display materials development with a smart digital chemistry platform
Winget, et al. OLED Physics, 2023, 54(1), 818-821
- Publication
- Aug 29, 2023
On the orientation mechanism of nonpolar dyes in light-emitting guest–host systems
Nguyen, et al. Chemistry of Materials, 2023, 35(17), 7333–7343
- Publication
- Aug 25, 2023
Theoretical Analysis of OLED Performances of Some Aromatic Nitrogen-Containing Ligands
Mustafa EL’K, Structural Chemistry, 2021, Preprint
- Publication
- Aug 17, 2023
Organic light-emitting diode behaviors of some synthesized platinum(II)-based complexes
Üngördü, et al. Quantum Chemistry, 2023, 123(21), e27208
- Publication
- Aug 7, 2023
Rational Ligand Design of Heteroleptic Iridium (III) Complexes toward Nearly Perfect Horizontal Dipole Orientation for Highly Efficient Red-Emitting Phosphorescent Organic Light-Emitting Diodes
Kim, et al. Advanced Functional Materials, 2023, 33(48), 2214233
- Publication
- Aug 3, 2023
First, faster, further: Competitive advantage with next-generation materials development
Winget, et al. International Conference on Display Technology 2023, 2023, 54(S1), 254-257
- Publication
- Jul 18, 2023
Organic electroluminescent device
SOLUS ADVANCED MATERIALS CO., et al. US20220006021A1, 2022
Events
Event
Life Science
- Apr 14, 2026
Lunch & Learn: Structure Prediction, Target Enablement & Rational Predictive Tox
Join us for an interactive, free-of-charge session on Tuesday, April 14th at the Radisson Blu Hotel, Basel, as we explore how to overcome the critical bottlenecks of static crystal structures and “black box” toxicology in modern drug discovery.
Event
Materials Science
- Apr 14th-16th, 2026
In-Cosmetics Global 2026
Schrödinger is excited to be participating in the In-Cosmetics Global 2026 conference taking place on April 14th – 16th in Paris, France.
Event
Materials Science
- Apr 14th-16th, 2026
2026 CMC Conference
Schrödinger is excited to be participating in the 2026 CMC Conference conference taking place on April 14th – 16th in Portland, Oregon.
Webinars
Webinar
Materials Science
- Apr 15, 2026
Fast, accurate, and tunable: Advancing battery materials innovation with Schrödinger’s Machine Learning Force Fields
Join us for live demos showcasing applications of MLFFs for accurate modeling of complex systems including liquid and solid-state electrolytes.
Webinar
Materials Science
- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
Join our upcoming webinar to learn how your R&D organization can remove adoption barriers, accelerate discovery cycles, and align with national AI initiatives.
Webinar
Materials Science
- May 7, 2026
Accessible and automated computational catalyst discovery and reactivity optimization
In this webinar, we will demonstrate how an end-user physics–AI platform removes barriers to entry, making this process accessible to both experts and non-experts while enabling seamless scalability.
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 Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: Single Complex Builder
The video demonstrates how to use the Single Complex Builder panel within Schrödinger’s Materials Science Suite to build organometallic complexes.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: Enumerate Adsorbates
The video demonstrates how to use the Enumerate Adsorbates panel within Schrödinger’s Materials Science Suite to build adsorbate structures for when a gas-phase molecule adsorbs on a solid substrate.
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 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278
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.
- Quick Reference Sheet
Coarse Grained Mapping
Get an overview of the Coarse Grained Mapping panel for mapping all-atom structures to coarse grained models.
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