- Publication
- Jan 14, 2019
Rapid Multiscale Computational Screening for OLED Host Materials
Sylvinson M. R., et al. ACS Appl. Mater. Interfaces, 2019, 11(5), 5276-5288
- Publication
- Jan 1, 2019
Understanding molecular fragmentation in blue phosphorescent organic light-emitting devices
Jeong, et al. Organic Electronics, 2019, 64, 15-21
- Publication
- Sep 26, 2018
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, et al. ACS Sustainable Chem. Eng., 2018, DOI: 10.1021/acssuschemeng.8b02882
- Publication
- Sep 18, 2018
Theoretical predictions on microphase separation in polyurethane: Combinatorial design, synthesis and demonstration of shape memory property.
Erekkath, et al. Mater. Today, 2018, 16, 71-81
- Publication
- Apr 15, 2018
Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study
Hossain, et al. J. Molec. Struct., 2018, In Press, doi.org/10.1016/j.molstruc.2018.01.029
- Publication
- Apr 11, 2018
The effects of competitive primary and secondary amine reactivity on the structural evolution and properties of an epoxy thermoset resin during cure: A molecular dynamics study
Estridge, et al. J. Polymer., 2018, 141, 12 – 20
- Publication
- Mar 6, 2018
Complexes of Zn(II) and Cd(II) with 2-acetylpyridine -aminoguanidine – Syntheses, structures and DFT calculations
Radanovi’, et al. Inorganica Chimica Acta., 2018, In Press, doi: 10.1016/j.ica.2017.12.038.
- Publication
- Feb 7, 2018
Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity
Armakovi’, et al. Environ. Pollut., 2018, 233, 916-924
- Publication
- Jan 11, 2018
Strategies for the Molecular Design of Donor-Acceptor-type Fluorescent Emitters for Efficient Deep Blue Organic Light Emitting Diodes
Woo, et al. Chem. Mater., 2018, In Press, DOI: 10.1021/acs.chemmater.7b04437
- Publication
- Jan 5, 2018
A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene – A frequently used benzene derivative
Venkatesh, et al. J. Molec. Struct., 2017, 1151, 245-55
- Publication
- Dec 19, 2017
Adsorption properties of graphene towards the ephedrine – A frequently used molecule in sport
Armakovi’, et al. Comput. Theor. Chem., 2018, 1124 (15), 39-50
- Publication
- Dec 15, 2017
Mechanistic Studies on NaHCO3 Hydrogenation and HCOOH Dehydrogenation Reactions Catalysed by a FeIILinear Tetraphosphine Complex
Marcos, et al. Chem. Eur. J., 2018, online, doi:10.1002/chem.201704927
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
- 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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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.
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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
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- 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
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- 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.
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Life Science
Materials Science
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Materials Science
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Materials Science
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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.
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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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