- Publication
- Jun 29, 2022
Organic radical emitters: nature of doublet excitons in emissive layers
Hadi Abroshan, et al. Physical Chemistry Chemical Physics, 2022, 24, 16891-16899
- Publication
- Jun 14, 2022
Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction
Elliot H. E. Farrar and Matthew N. Grayson, Chem Sci, 2022, 13, 7594-7603
- Publication
- Jun 14, 2022
Calcium Bistriflimide-Mediated Sulfur(VI)-Fluoride Exchange (SuFEx): Mechanistic Insights toward Instigating Catalysis
Brian Han, et al. Inorganic Chemistry, 2022, 61(25), 9746-9755
- Publication
- Jun 14, 2022
Benchmarking Machine Learning Descriptors for Crystals
Aditya Sonpal, et al. Machine Learning in Materials Informatics: Methods and Applications, 2022, 1416, 111-126
- Publication
- Jun 14, 2022
Machine Learning for the Design of Novel OLED Materials
Hadi Abroshan, et al. Machine Learning in Materials Informatics: Methods and Applications, 2022, 1416, 33-49
- Publication
- Jun 6, 2022
Through-Bond-Driven Through-Space Interactions in a Fullerene C60 Noncovalent Dyad: An Unusual Strong Binding between Spherical and Planar ‘ Electron Clouds and Culmination of Dyadic Fractals
Mohd Athar and Archita Patnaik, The Journal of Physical Chemistry A, 2022, 126(23), 3629-3641
- Publication
- Jun 5, 2022
Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode
Jovana Stanojev, et al. Nanomaterials (Basel), 2022, 12(11)
- Publication
- Jun 1, 2022
Melt-state degradation mechanism of poly (ether ketone ketone): the role of branching on crystallization and rheological behavior
Chris Croshaw, et al. Polymer Degradation and Stability, 2022, 200
- Publication
- May 25, 2022
Intramolecular hydroxyl nucleophilic attack pathway by a polymeric water oxidation catalyst with single cobalt sites
Hao Yang, et al. Nature Catalysis, 2022, 5, 414-429
- Publication
- May 23, 2022
Influence of side-chain length on antifungal efficacy of N-alkyl nicotinamide-based compounds
Aleksandar Tot, et al. Environmental Science and Pollution Research, 2022
- Publication
- May 20, 2022
Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor
Michael B. Price, et al. Nature Communications, 2022, 13(2827)
- Publication
- May 11, 2022
Transfer learning Lithium and electrolyte potential energy surfaces from pure and hybrid DFT
Stevenson, et al. Open Review, 2022
Events
Webinar
Materials Science
- Jan 21, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
We will showcase how easy it is to apply these tools using experimental datasets across broad MS applications, including formulations, consumer goods, batteries, pharmaceuticals, and beyond.
Webinar
Life Science
- Jan 29, 2026
From silos to synthesis: Fostering collaborative AI through platform integration with LiveDesign ML
Successfully leveraging AI investments demands a platform that delivers unparalleled predictive accuracy and seamless operationalization.
Event
Materials Science
- Feb 3rd-4th, 2026
3rd Industrial Polymers & CPG Summit 2026
We are pleased to invite you to the 3rd Industrial Polymers & CPG Summit. Mark your calendars for February 3-4, 2026, in the picturesque city of Heidelberg.
Webinars
Webinar
Materials Science
- Jan 21, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
We will showcase how easy it is to apply these tools using experimental datasets across broad MS applications, including formulations, consumer goods, batteries, pharmaceuticals, and beyond.
Webinar
Life Science
Materials Science
- Nov 26, 2025
医薬品原薬形態開発における計算手法の活用
NOV 26, 2025 | 演者が考える研究段階から開発段階にかけての原薬形態選択の戦略の全体像を概説し、さらにデザインスペースの構築に計算的手法を用いた共結晶スクリーニングと、結晶構造予測による原薬形態のリスク評価の実例を紹介します。
Webinar
Materials Science
- Nov 18, 2025
Digital forum on atomic layer deposition: Bridging theory and experiment to design a process for silicon carbonitride
Join us as we discuss how effectively theory and experiment are working together to solve the R&D challenges facing high-tech industries.
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 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278
- Publication
- Nov 4, 2025
Atomic Layer Deposition of NiOx: Harnessing the Potential of New Precursor Combinations for Photoelectrochemical Water Oxidation
Kannampalli, et al. Journal of Materials Chemistry A, 2025
- Publication
- Oct 29, 2025
Screening Antioxidant Ingredients Using Quantum Mechanics and Machine Learning
Haidong, et al. HPC Today, 2025
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.
- Quick Reference Sheet
Visualize Restraints
Get an overview of the Visualize Restraints panel for displaying restraints in a cms structure.
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