- Publication
- Oct 24, 2008
Bonded Exciplex Formation: Electronic and Stereoelectronic Effects
Wang, et al. J. Phys. Chem. A, 2008, 112, 13088-13094
- Publication
- Sep 8, 2007
The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands
Keith, et al. J. Am. Chem. Soc., 2007, 129, 11876-11877
- Publication
- Aug 4, 2007
Bonded Exciplexes. A New Concept in Photochemical Reactions
Wang, et al. J. Org. Chem., 2007, 72, 6970-6981
- Publication
- Jul 3, 2007
Heptahexaenylidene Complexes: Synthesis and Characterization of the First Complexes with an M=C=C=C=C=C=C=CR2 Moiety (M = Cr, W)
Dede, et al. Organometallics, 2007, 26, 4294-4299
- Publication
- Jun 14, 2007
Unprecedented Formation of Azulenylidene Ligands by Reaction of the Vinylidene Ligand in Arylvinylidene Pentacarbonyl Complexes of Chromium and Tungsten with Alkoxyacetylenes
Hagmayer, et al. Organometallics, 2007, 26, 3791-3801
- Publication
- May 9, 2007
Single-Molecule Junction Conductance through Diaminoacenes
Quinn, et al. J. Am. Chem. Soc., 2007, 129, 6714-6715
- Publication
- Mar 17, 2007
Theoretical and Spectroscopic Study of Nickel(II) Porphyrin Derivatives
Berrios, et al. J. Phys. Chem. A, 2007, 111, 2706-2714
- Publication
- Jan 5, 2007
Electronics and Chemistry: Varying Single-Molecule Junction Conductance Using Chemical Substituents
Venkataraman, et al. Nano Letters, 2007, 7, 502-506
- Publication
- Jan 5, 2006
Exploration of the conformational space of a polymeric material that inhibits human immunodeficiency virus
Ercanli, et al. J. Chem. Inf. Model., 2006, 46, 1321-1333
- Publication
- Oct 30, 2004
Reversible surface oxidation and efficient luminescence quenching in semiconductor single-wall carbon nanotubes
Dukovic, et al. J. Am. Chem. Soc., 2004, 126, 15269-15276
- Publication
- Sep 29, 2004
Scanning tunneling microscopy and theoretical study of competitive reactions in the dissociative chemisorption of CCl4 on iron oxide surfaces
Rim, et al. J. Phys. Chem. B., 2004, 108, 16753-16760
- Publication
- Feb 25, 2004
Electronic Structure of Tubular Aromatic Molecules derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
Zhou, et al. J. Am. Chem. Soc., 2004, 126, 3597-3607
Events
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.
Event
Materials Science
- Sep 28th-30th, 2026
The Global Polymer Summit
Schrödinger is excited to be participating in the Global Polymer Summit 2026 conference taking place on September 28th – 30th in Louisville, Kentucky.
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
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