- 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- Publication
- Jul 4, 2013
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Bochevarov, et al. Int. J. Quantum Chem., 2013, 113(18), 2110-2142- Publication
- Apr 18, 2012
Mechanism of H2O2 decomposition on transition metal oxide surfaces
Lousada, et al. J. Phys. Chem. C., 2012, 116, 9533-9543- Publication
- Apr 18, 2012
A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: Parameterization against experimental and CCSD(T)-F12 heats of formation
Hughes, et al. Phys. Chem. Chem. Phys., 2012, 14, 7724-7738- Publication
- Apr 10, 2012
Oxygen-evolving Mn cluster in photosystem II: The protonation pattern and oxidation state in the high-resolution crystal structure
Galstyan, et al. J. Am. Chem. Soc., 2012, 134, 7442-7449- Publication
- Dec 14, 2011
Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations
Yu, et al. J. Am. Chem. Soc., 2011, 133, 19857-19863- Publication
- Dec 7, 2011
Electron-poor rhenium allenylidenes and their reactivity toward phosphines: A combined experimental and theoretical study
Coletti, et al. Organometallics, 2012, 31(1), 57-69- Publication
- Sep 30, 2011
Predicting Solvent Stability in Aprotic Electrolyte -Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O2–)
Bryantsev, et al. J. Phys. Chem. A, 2011, 115, 12399-12409- Publication
- Jul 11, 2011
Charge Delocalization and Enhanced Acidity in Tricationic Superelectrophiles
Naredla, et al. J. Am. Chem. Soc., 2011, 133, 13169-13175- Publication
- Jun 16, 2011
Systematic investigation of the catalytic cycle of a single site ruthenium oxygen evolving complex using density functional theory
Hughes, et al. J. Phys. Chem. B, 2011, 115, 9280-9- Publication
- Nov 18, 2010
Elucidating the Ionomer-Electrified Metal Interface
Kendrick, et al. J. Am. Chem. Soc., 2010, 132, 17611-17616- Publication
- Nov 9, 2010
Prediction of 57 Fe M’ssbauer Parameters by Density Functional Theory: A Benchmark Study
Bochevarov, et al. J. Chem. Theory Comput., 2010, 6, 3735-3749Case Studies
Case Study
Materials Science
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Materials Science
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Materials Science
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Materials Science Panel Explorer
Quickly learn which Schrödinger tools are the best fit for your research.
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Getting Going with Materials Science Maestro Video Series
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Building Small Molecules in MS Maestro
The sixth video in the Getting Going with Materials Science (MS) Maestro Video Series: 2D Sketcher, 3D Builder, and Force Field Minimization.
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Materials Science
Building Organometallic Complexes in MS Maestro
The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.
Publications
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- Mar 17, 2025
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
Chew, et al. npj Computational Matererials, 2025, 11, 72- Publication
- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210- Publication
- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024Quick Reference Sheets
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Materials Science
Introduction to Materials Science Maestro Tutorial
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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.
Webinars
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Materials Science
- Apr 16, 2025
Accelerating OLED innovation with multi-scale, multi-physics simulations
Join us to explore how integrated digital workflows drive the design of next-generation, high-performance OLEDs.
Webinar
Life Science
Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
Webinar
Materials Science
- Feb 26, 2025
High-performance materials discovery: A decade of cloud-enabled breakthroughs
This talk will showcase how Schrödinger’s integrated materials science platform enables massive parallel screening and de novo design campaigns across diverse applications.
White Papers
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Materials Science
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Materials Science
White Paper
Materials Science
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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