- Publication
- Sep 27, 2013
High-throughput Quantum Chemistry and Virtual Screening for OLED Material Components
Halls, et al. Proceedings of SPIE 8829, Organic Light Emitting Materials and Devices XVII, 2013, 882926
- Publication
- Jul 4, 2013
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Bochevarov, et al. Int. J. Quantum Chem., 2013, 113(18), 2110-2142
- Publication
- Apr 18, 2012
Mechanism of H2O2 decomposition on transition metal oxide surfaces
Lousada, et al. J. Phys. Chem. C., 2012, 116, 9533-9543
- Publication
- Apr 18, 2012
A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: Parameterization against experimental and CCSD(T)-F12 heats of formation
Hughes, et al. Phys. Chem. Chem. Phys., 2012, 14, 7724-7738
- Publication
- Apr 10, 2012
Oxygen-evolving Mn cluster in photosystem II: The protonation pattern and oxidation state in the high-resolution crystal structure
Galstyan, et al. J. Am. Chem. Soc., 2012, 134, 7442-7449
- Publication
- Dec 14, 2011
Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations
Yu, et al. J. Am. Chem. Soc., 2011, 133, 19857-19863
- Publication
- Dec 7, 2011
Electron-poor rhenium allenylidenes and their reactivity toward phosphines: A combined experimental and theoretical study
Coletti, et al. Organometallics, 2012, 31(1), 57-69
- Publication
- Sep 30, 2011
Predicting Solvent Stability in Aprotic Electrolyte -Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O2–)
Bryantsev, et al. J. Phys. Chem. A, 2011, 115, 12399-12409
- Publication
- Jul 11, 2011
Charge Delocalization and Enhanced Acidity in Tricationic Superelectrophiles
Naredla, et al. J. Am. Chem. Soc., 2011, 133, 13169-13175
- Publication
- Jun 16, 2011
Systematic investigation of the catalytic cycle of a single site ruthenium oxygen evolving complex using density functional theory
Hughes, et al. J. Phys. Chem. B, 2011, 115, 9280-9
- Publication
- Nov 18, 2010
Elucidating the Ionomer-Electrified Metal Interface
Kendrick, et al. J. Am. Chem. Soc., 2010, 132, 17611-17616
- Publication
- Nov 9, 2010
Prediction of 57 Fe M’ssbauer Parameters by Density Functional Theory: A Benchmark Study
Bochevarov, et al. J. Chem. Theory Comput., 2010, 6, 3735-3749
Events
Webinar
Life Science
- Feb 18, 2026
Schrödinger デジタル創薬セミナー: Into the Clinic ~計算化学がもたらす創薬プロセスの変貌~ 第22回
Predictive toxicology solutions: Actionable, structure-based insights to dial-out tox liabilities early
Webinar
Life Science
- Feb 19, 2026
Introducing RetroSynth: Breaking the synthesis bottleneck with AI and physics-based modeling
Join us for the introduction of RetroSynth, Schrödinger’s AI-driven synthesis planning platform. RetroSynth is engineered to accelerate and scale conventional retrosynthesis by harnessing advanced deep learning algorithms.
Event
Materials Science
- Feb 25th-26th, 2026
InventU Sustainable Future Congress 2026
Schrödinger is excited to be participating in the InventU Sustainable Future Congress conference taking place on February 25th – 26th in Amsterdam, Netherlands.
Webinars
Webinar
Materials Science
- Feb 10, 2026
Physics-driven ML to accelerate the design of layered multicomponent electronic devices
Schrödinger has developed a machine learning (ML) framework that enables users to predict key performance metrics of multilayered electronic devices from simple, intuitive descriptions of their architecture and operating conditions.
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.
Webinar
Materials Science
- Oct 2, 2025
Accelerating product development with computational materials engineering
Learn how Ansys and Schrödinger are transforming product development with Integrated Computational Materials Engineering (ICME) to accelerate material discovery and innovation.
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.
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