- Publication
- Feb 11, 2022
Thermal Grafting of Benzaldehyde for Preparing Catalytically Active Silicon Surface Evaluated by Electrical Methods
R. Mallikarjun, et al. Topics in Catalysis, 2022
- Publication
- Feb 8, 2022
Exploring the Mechanism of Cr(VI) Catalyzed Hypochlorous Acid Decomposition
Michael Busch, et al. Chemistry Europe, 2022
- Publication
- Feb 6, 2022
Isolation of phytochemicals from Dolichandrone atrovirens followed by semisynthetic modification of ixoside via azomethine ylide cycloaddition; computational approach towards chemo-selection
Meenakshi Singh, et al. Natural Product Research, 2022
- Publication
- Feb 4, 2022
Effect of substituents on the crystal structure and thermal stability of N-phosphorylated iminophosphoranes
Lilia Croitor, et al. Journal of Thermal Analysis and Calorimetry, 2022, 147, 5423-5435
- Publication
- Feb 2, 2022
Quantitative structure-activity relationship(QSAR) models for color and COD removal for some dyes subjected to electrochemical oxidation
Katha S. Hirpara, et al. Environmental Technology, 2022
- Publication
- Feb 1, 2022
Aqueous redox flow battery using iron 2,2-bis(hydroxymethyl)-2,2-,2–nitrilotriethanol complex and ferrocyanide as newly developed redox couple
Mingyu Shin, et al. Energy Research, 2022, 46(6), 8175-8185
- Publication
- Jan 26, 2022
Olefin Metathesis Catalyzed by a Hoveyda-Grubbs-like Complex Chelated to Bis(2-mercaptoimidazolyl) Methane: A Predictive DFT Study
J. Pablo Mart’nez and Bartosz Trzaskowski, Journal of Physical Chemistry A, 2022, 126(5), 720-732
- Publication
- Jan 26, 2022
Revisiting Solvent-Dependent Roles of the Electrolyte Counteranion in Li-O2 Batteries upon CO2 Incorporation
Filipe Marques Mota, et al. ACS Applied Energy Materials, 2022, 5(2), 2150-2160
- Publication
- Jan 17, 2022
Carbene-Metal Complexes As Molecular Scaffolds for Construction of through-Space Thermally Activated Delayed Fluorescence Emitters
Armands Ruduss, et al. Inorg Chem, 2022, 61(4), 2174-2185
- Publication
- Jan 16, 2022
Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics
Hadi Abroshan, et al. Frontiers in Chemistry, 2022
- Publication
- Jan 16, 2022
Design of organic electronic materials with a goal-directed generative model powered by deep neural networks and high-throughput molecular simulations
H. Shaun Kwak, et al. Frontiers in Chemistry, 2022
- Publication
- Jan 11, 2022
Atomistic molecular dynamics in PEO/PMMA blends having the significantly different glass transition temperatures
Junko Habasaki, The American Ceramic Society, 2022
Events
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Life Science
- Jun 16, 2026
Expanding RetroSynth: Dynamic AI-driven synthesis planning proven to move your designs from bench to synthesis
In this webinar, we revisit RetroSynth, Schrödinger’s AI-powered solution for intelligent synthesis planning.
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.
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
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Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
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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
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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.
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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.
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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.
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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.
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