- Publication
- Apr 10, 2016
Structure Making Properties of 1-(2-hydroxylethyl)-3-methylimidazolium Chloride Ionic Liquid
Vrane’, et al. The Journal of Chemical Thermodynamics, 2016, 95, 174
- Publication
- Mar 25, 2016
Catalytic Borylation of Methane
Smith, et al. Science, 2016, 351(6280), 1424
- Publication
- Mar 24, 2016
Fluorophores based on a minimal thienylthiazole core: towards multifunctional materials with solid state red emissions, solvatochromism and AIE behaviour
Radhakrishnan, et al. RSC Adv., 2016, 39, 32705-32709
- Publication
- Mar 9, 2016
Surface Etching, Chemical Modification and Characterization of Silicon Nitride and Silicon Oxide – Selective Functionalization of Si3N4 and SiO2
Liu, et al. Journal of Physics: Condensed Matter, 2016, 28 (9), 094014
- Publication
- Mar 1, 2016
Kosmotropism of Newly Synthesized 1-butyl-3-methylimidazolium Taurate Ionic Liquid: Experimental and Computational Study
Tot, et al. The Journal of Chemical Thermodynamics, 2016, 94, 85
- Publication
- Feb 15, 2016
Optoelectronic Properties of Higher Acenes, Their BN Analogue and Substituted Derivatives
Armakovi’, et al. Materials Chemistry and Physics, 2016, 170, 210
- Publication
- Feb 5, 2016
Estimation of Charge Carrier Mobility in Amorphous Organic Materials Using Percolation Corrected Random-Walk Model
Evansa, et al. Organic Electronics, 2016, 29, 50-56
- Publication
- Feb 1, 2016
Structuring of Water in the New Generation Ionic Liquid – Comparative Experimental and Theoretical Study
Vrane’, et al. The Journal of Chemical Thermodynamics, 2016, 93, 164
- Publication
- Jan 28, 2016
Influence of Sumanene Modifications with Boron and Nitrogen Atoms to its Hydrogen Adsorption Properties
Armakovi’, et al. Physical Chemistry Chemical Physics, 2016, 18, 2859
- Publication
- Jan 16, 2016
Atomic Layer Deposition of Boron-Containing Films using B2F4
Mane, et al. Journal of Vacuum Science & Technology, 2016, 34, 01A132
- Publication
- Jan 13, 2016
Graphene Quantum Sheet Catalyzed Silicon Photocathode for Selective CO2 Conversion to CO
Yang, et al. Advanced Functional Materials, 2015, 26, 233
- Publication
- Dec 24, 2015
Simulation of Nucleation and Growth Of ALD Phosphorus for Doping of Advanced FinFETs
Seidel, et al. Journal of Vacuum Science & Technology, 2016, 34, 01A150
Events
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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.
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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.
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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
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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.
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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.
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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.
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Materials Science
Getting Going with MS Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
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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.
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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
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- 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
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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
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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
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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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