- Publication
- May 28, 2025
Band Gap and Reorganization Energy Prediction of Conducting Polymers by the Integration of Machine Learning and Density Functional Theory
Haciefendioglu, et al. Journal of Chemical Information and Modeling, 2025, 65(11), 5360–5369
- Publication
- Mar 3, 2025
Charge Transport Regulation in Solution-Processed OLEDs by Indenocarbazole–Triazine Bipolar Host Copolymers
Ali, et al. ACS Applied Materials & Interfaces, 2025, 17(10), 15698–15708
- Publication
- Jan 22, 2025
Advancing efficiency in deep-blue OLEDs: Exploring a machine learning–driven multiresonance TADF molecular design
Kim, et al. Physical Sciences, 2025, 11(4)
- Publication
- Nov 19, 2024
Exploring Molecules with Low Viscosity: Using Physics-Based Simulations and De Novo Design by Applying Reinforcement Learning
Matsuzawa, et al. Chemistry of Materials, 2024, 36(23), 11706-11716
- Publication
- Oct 16, 2024
A machine learning approach for in silico prediction of the photovoltaic properties of perovskite solar cells based on dopant-free hole-transport materials
Abdellah, et al. New Journal of Chemistry, 2024, 44
- Publication
- Apr 6, 2024
Modified t-butyl in tetradentate platinum (II) complexes enables exceptional lifetime for blue-phosphorescent organic light-emitting diodes
Jung, et al. Nature Communications, 2024, 14, 2977
- Publication
- Mar 13, 2024
Understanding of complex spin up-conversion processes in charge-transfer-type organic molecules
Kim, et al. Nature Communications, 2024, 15, 2267
- Publication
- Feb 6, 2024
Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics
Potla, et al. ACS Omega, 2024, 9(7), 7424-7438
- Publication
- Dec 4, 2023
Dimeric cyanopyridine with methylenebis(oxy)-based linker: A tactic to luminescent molecules exhibiting room temperature liquid crystalline property
Devadiga, et al. Dyes and Pigments, 2023, 220, 111695
- Publication
- Nov 6, 2023
Benzanthrone sulfides: Synthesis, solvatochromism characterization and analysis of experimental photophysical parameters and theoretical calculations
Maleckis, et al. Dyes and Pigments, 2023, 219, 111599
- Publication
- Oct 10, 2023
Substituted Phthalimides Linked to the Cymantrenyl Moiety: Molecules with Tunable Optical and Electrochemical Properties
Kelbysheva, et al. Russian Journal of Inorganic Chemistry, 2023, 68, 1237-1246
- Publication
- Oct 5, 2023
Orthovanillin azine ester as a potential functional material for organic electronic devices
Kagatikar, et al. Journal of Molecular Structure, 2023, 1289, 135781
Events
Webinar
Life Science
- Mar 18, 2026
デジタル創薬セミナー ~計算化学がもたらす創薬プロセスの変貌~ 第23回
Rethinking the rules: Exploiting solvent exposed salt-bridge interactions with free energy perturbation simulations for the discovery of potent inhibitors of SOS1
Webinar
Materials Science
- Mar 18, 2026
The Importance of Human Know-How in AI Execution for Materials R&D
Join us to explore how Schrödinger’s domain experts integrate these three pillars to streamline material optimization.
Event
Life Science
- Mar 18th-20th, 2026
AI Convergence 2026
Schrödinger is excited to be participating in the AI Convergence: Small Molecule Drug Discovery Summit 2026 taking place on March 18th – 20th in Boston, Massachusetts.
Webinars
Webinar
Materials Science
- Mar 18, 2026
The Importance of Human Know-How in AI Execution for Materials R&D
Join us to explore how Schrödinger’s domain experts integrate these three pillars to streamline material optimization.
Webinar
Materials Science
- Mar 19, 2026
Atomic layer deposition: Bridging theory and experiment to design a process for silicon carbonitride
SchrödingerとLam Researchのコラボレーション事例を通じて、計算科学(DFT)と実験(RGA、FTIR)を組み合わせ、最適な前駆体を効率的に選定するアプローチをご紹介します。
Webinar
Materials Science
- Mar 31, 2026
Beyond the bench: Getting started with molecular dynamics simulations
Join Schrödinger’s Katie Dahlquist, as she’ll show you how Desmond can be used to improve your development.
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