- 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)
- Publication
- Aug 20, 2021
Pseudospectral Implementations of Long-Range Corrected (PS-LRC) Density Functional Theory
Yixiang Cao, et al. Journal of Computational Chemistry, 2021, 42(29), 2089-2102
- Publication
- Aug 16, 2021
An indenocarbazole-based host material for solution processable green phosphorescent organic light emitting diodes
Eun Young Park, et al. RSC Advances, 2021, 11, 29115
- Publication
- Aug 11, 2021
Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network
Xiaowei Xie, et al. Journal of the American Chemical Society, 2021, 143(33), 13245-13258
- Publication
- Aug 3, 2021
Enhancement of Reverse Intersystem Crossing in Charge-Transfer Molecule through Internal Heavy Atom Effect
Hyung Suk Kim, et al. Advanced Functional Materials, 2021, 31(50)
- Publication
- Aug 3, 2021
De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen
Gabriel Marques, et al. The Journal of Physical Chemistry A, 2021, 125(33), 7331-7343
- Publication
- Aug 1, 2021
The effect of the electron-donor ability on the OLED efficiency of twisted donor-acceptor type emitters
DongwookYang, et al. Organic Electronics, 2021, 95
- Publication
- Aug 1, 2021
Accelerated design and optimization of novel OLED materials via active learning
Hadi Abroshan, et al. Proc. SPIE, 2021
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