- Publication
- May 27, 2015
The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2
Huang, et al. Journal of the American Chemical Society, 2015, 137, 6692
- Publication
- May 14, 2015
Synthesis and Characterization of Phosphorescent Platinum and Iridium Complexes with Cyclometalated Corannulene
Facendola, et al. Dalton Transactions, 2015, 44, 8456
- Publication
- Apr 24, 2015
Reaction Mechanism from Quantum Molecular Dynamics for the Initial Thermal Decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine- 1,3,5-trioxide (MTO3N), Promising Green Energetic Materials
Ye, et al. Journal of Materials Chemistry A, 2015, 3, 12044
- Publication
- Mar 1, 2015
Optoelectronic and Charge Carrier Hopping Properties of Ultra-Thin Boron Nitride Nanotubes
Armakovi’, et al. Superlattices and Microstructures, 2015, 79, 79
- Publication
- Feb 16, 2015
A Mn Bipyrimidine Catalyst Predicted to Reduce CO2 at Lower Overpotential
Lam, et al. ACS Catalysis, 2015, 5, 2521
- Publication
- Jan 8, 2015
Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo -[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations
Ye, et al. Journal of Physical Chemistry C, 2015, 119(5), 2290
- Publication
- Jan 1, 2015
Atomic-scale Simulation for the Analysis, Optimization and Accelerated Development of Organic Optoelectronic Materials
Halls, et al. Journal of the Imaging Society of Japan, 2015, 54(6), 561
- Publication
- Dec 15, 2014
Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2, CO, and H+
Shaffer, et al. Inorganic Chemistry, 2014, 53, 13031
- Publication
- Dec 14, 2014
DFT Virtual Screening Identifies Rhodium-Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation
Fu, et al. ACS Catalysis, 2014, 4, 4455
- Publication
- Nov 25, 2014
Initial decomposition reaction of di-tetrazinetetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material
Ye, et al. Journal of Materials Chemistry A, 2015, 3, 1972
- Publication
- Nov 21, 2014
Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization
Fu, et al. Chemistry-a European Journal, 2015, 21, 1286
- Publication
- Nov 1, 2014
In Situ Observation of Degradation by Ligand Substitution in Small-Molecule Phosphorescent Organic Light-Emitting Diodes
Jurow, et al. Chemistry of Materials, 2014, 26(22), 6578
Events
Event
Life Science
- Nov 8th-11th, 2026
19th German Conference on Cheminformatics 2026
Schrödinger is excited to be participating in the 19th German Conference on Cheminformatics 2026 taking place on November 8th – 11th in Bad Soden, Germany.
Event
Life Science
- Nov 9th-11th, 2026
BIO-Europe 2026
Schrödinger is excited to be participating in the BIO-Europe 2026 conference taking place on November 9th – 11th in Cologne, Germany.
Event
Life Science
- Nov 12, 2026
Exploring the Schrödinger Drug Discovery Suite
Please join us for an introductory workshop on using Schrödinger software for computational modeling taking place on November 12th at the University of Fribourg!
Webinars
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
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
- 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
Tutorial
Materials Science
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 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
- Quick Reference Sheet
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.
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