- 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
- Publication
- Feb 25, 2009
Quantitative DFT modeling of the enantiomeric excess for dioxirane-catalyzed epoxidations
Schneebeli S.T., et al. J. Am. Chem. Soc., 2009, 131, 3965-3973
Events
Webinar
Life Science
Materials Science
- Sep 23, 2026
Bunsen: Where Validated Scientific Workflows Meet Agentic AI
Join Schrödinger CTO Pat Lorton for an introduction to Bunsen. Pat will share how Bunsen allows researchers to set up, run, and troubleshoot multi-stage workflows without command-line friction or manual setup.
Event
Materials Science
- Sep 24th-25th, 2026
Future Food-Tech 2026
Schrödinger is excited to be participating in the Future Food-Tech 2026 conference taking place on September 24th – 25th in London, United Kingdom.
Event
Life Science
- Sep 27th – Oct 1st, 2026
25th EuroQSAR
Schrödinger is excited to be participating in the 25th European Symposium on Quantitative Structure-Activity Relationship conference taking place on September 27th – October 1st in Perugia, Italy.
Webinars
Webinar
Life Science
Materials Science
- Sep 23, 2026
Bunsen: Where Validated Scientific Workflows Meet Agentic AI
Join Schrödinger CTO Pat Lorton for an introduction to Bunsen. Pat will share how Bunsen allows researchers to set up, run, and troubleshoot multi-stage workflows without command-line friction or manual setup.
Webinar
Materials Science
- Oct 6, 2026
Accelerating materials innovation with Bunsen, your agentic co-scientist for physics & AI
In this webinar, practical materials development case studies will show how Bunsen moves beyond a conventional chat interface to plan and execute multi-step workflows spanning literature and data analysis, quantum mechanics and molecular dynamics simulations, machine learning, iterative candidate refinement, and the synthesis of results into clear, shareable reports.
Webinar
Materials Science
- Jul 23, 2026
Accelerating sustainable chemical innovation with physics-powered AI and predictive modeling
Join us for a webinar with Innovation Research Interchange and learn how the Fast-Moving Consumer Goods (FMCG) sector is currently navigating a significant transition driven by a global consumer shift toward “clean label” products and high-transparency ingredient lists.
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.
- 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 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
- Jun 3, 2026
Data-Driven Design of Organic Semiconductors Exhibiting Low Reorganization Energy via Hierarchical Variational Autoencoders, Gaussian Mixture Regression, and Bayesian Optimization
Nakanishi, et al. Journal of Chemical Information and Modeling, 2026, 66(12), 7034–7045
- Publication
- May 27, 2026
Digital Discovery of Large-Scale Optoelectronic Materials via MPNICE Machine-Learning Force Fields
Abroshan, et al. Physical Chemistry Chemical Physics, 2026, 28(24), 14764–14774
- Publication
- Apr 23, 2026
Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning
Afzal, et al. ACS Applied Engineering Materials, 2026, 4(5), 2140–2150
Case Studies
Case Study
Materials Science
- Sep 14, 2026
Predict skin products safety and efficacy computationally —ahead of the lab
As global animal testing bans expand, benchwork alone is no longer enough to meet modern safety benchmarks.
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
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
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Coarse-Grained Backmapping
Get an overview of the Coarse-Grained Backmapping panel.
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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