- Publication
- Oct 20, 2014
Arene C-H Activation Using Rh(I) Catalysts Supported by Bidentate Nitrogen Chelates
Webster-Gardiner, et al. Catalysis Science & Technology, 2015, 5, 96-100
- Publication
- Oct 10, 2014
Long-Range C-H Bond Activation by Rh-III-Carboxylates
O’Reilly, et al. Journal of the American Chemical Society, 2014, 136, 14690
- Publication
- Oct 10, 2014
Mechanism of O2 Activation and Methanol Production by (Di(2-pyridyl) methanesulfonate)PtIIMe(OHn)(2-n)- Complex from Theory with Validation from Experiment
Liu, et al. Journal of the American Chemical Society, 2014, 136, 2335
- Publication
- Oct 8, 2014
Virtual Screening for OLED Materials
Halls, et al. Proceedings of SPIE 9183, Organic Light Emitting Materials and Devices XVIII, 2014, 91832G
- Publication
- Aug 5, 2014
Density Functional Theory Study of Mixed Aldol Condensation Catalyzed by Acidic Zeolites HZSM-5 and HY
Migues, et al. J. Phys. Chem. C, 2014, 118, 20283
- Publication
- Jul 28, 2014
A Homolytic Oxy-Functionalization Mechanism: Intermolecular Hydrocarbyl Migration from M-R to Vanadate Oxo
Cheng, et al. Chemical Communications, 2014, 50, 10994
- Publication
- Jun 4, 2014
Atomic Layer Deposition of Dopants for Recoil Implantation in finFET Sidewalls
Seidel, et al. Proceedings of Ion Implantation Technology (IIT), 2014, 1
- Publication
- Mar 28, 2014
Fluorine Coatings for Nanoimprint Lithography Masks
Seidel, et al. Proceedings of SPIE 9049, 2014, VI, 90491S
- Publication
- Mar 27, 2014
Covalent O-H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
Zhang, et al. Nano Letters, 2014, 14(4), 1785
- Publication
- Mar 6, 2014
Surface Oxide Characterization and Interface Evolution in Atomic Layer Deposition of Al2O3 on InP(100) Studied by in Situ Infrared Spectroscopy
Cabrera, et al. Journal of Physical Chemistry C, 2016, 118(11), 5862
- Publication
- Oct 28, 2013
Virtual screening of electron acceptor materials for organic photovoltaic applications
Halls, et al. New J. Phys., 2013, 15, 105029
- 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
Events
Webinar
Life Science
- Oct 22, 2026
Advanced chemical space exploration for the discovery of mutant-selective EGFR inhibitors
In this webinar, Schrödinger’s medicinal and computational chemists will show how they tackled the EGFR triple-mutant problem by coupling industry-leading free energy perturbation technology (FEP+) with de novo design workflows to effectively explore novel chemical space and identify reversible inhibitor scaffolds.
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Life Science
- Nov 4, 2026
Steering high-throughput de novo design toward synthesis-ready leads with an agentic co-scientist
In this webinar, we explore how Schrödinger’s platform brings AutoDesigner, FEP+, and RetroSynth together inside Bunsen, our agentic co-scientist.
Webinars
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Materials Science
- Nov 17, 2026
Bunsen in Action: Polymers & Formulations
Join us for this series featuring demonstrations where our scientists show directly how your team can leverage Bunsen for specific applications to accelerate innovation, de-risk experimental testing, and unlock high-performing candidates faster than ever before.
Webinar
Materials Science
- Dec 1, 2026
Busen in Action: Batteries & Energy Storage
Join us for this series featuring demonstrations where our scientists show directly how your team can leverage Bunsen for specific applications to accelerate innovation, de-risk experimental testing, and unlock high-performing candidates faster than ever before.
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
- 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
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Materials Science
White Paper
Materials Science
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Materials Science
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Coarse-Grained Backmapping
Get an overview of the Coarse-Grained Backmapping panel.
Latest insights from Extrapolations blog
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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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