- 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
- Apr 21st-23rd, 2026
CPHI Japan 出展 @東京ビッグサイト
創薬課題を短期間・高精度で解決する受託解析― 計算化学の力で創薬のスピードと成功率を飛躍的に向上 ― 小間番号：1E-30 出展カテゴリー：アウトソーシング
Webinar
Life Science
- Apr 21, 2026
The unified antibody workbench: Optimizing antibody candidate selection through centralized team collaboration
Join us for an interactive webinar where we showcase the power of LiveDesign for Biologics in a live demo and walk you through how you can quickly start benefiting from this powerful enterprise informatics platform today!
Webinar
Materials Science
- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
Join our upcoming webinar to learn how your R&D organization can remove adoption barriers, accelerate discovery cycles, and align with national AI initiatives.
Webinars
Webinar
Materials Science
- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
Join our upcoming webinar to learn how your R&D organization can remove adoption barriers, accelerate discovery cycles, and align with national AI initiatives.
Webinar
Materials Science
- May 7, 2026
Accessible and automated computational catalyst discovery and reactivity optimization
In this webinar, we will demonstrate how an end-user physics–AI platform removes barriers to entry, making this process accessible to both experts and non-experts while enabling seamless scalability.
Webinar
Materials Science
- May 12, 2026
Fast, accurate, and tunable: Advancing battery materials innovation with Schrödinger’s Machine Learning Force Fields
Join us for live demos showcasing applications of MLFFs for accurate modeling of complex systems including liquid and solid-state electrolytes.
Documentation
- Documentation
Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
- Documentation
Membrane Analysis Panel
Calculate structural properties for a lipid membrane over the selected frames of a trajectory.
- Documentation
Membrane Analysis Viewer Panel
View plots of the structural properties of a lipid over the course of a molecular dynamics trajectory, generated using the Membrane Analysis panel.
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 Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: Single Complex Builder
The video demonstrates how to use the Single Complex Builder panel within Schrödinger’s Materials Science Suite to build organometallic complexes.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: Enumerate Adsorbates
The video demonstrates how to use the Enumerate Adsorbates panel within Schrödinger’s Materials Science Suite to build adsorbate structures for when a gas-phase molecule adsorbs on a solid substrate.
Publications
- Publication
- Jan 20, 2026
Quantum-Enhanced Neural Exchange-Correlation Functionals
Sokolov, et al. Physical Review A, 2026, 113, 012427
- Publication
- Jan 8, 2026
Molecular Dynamics Insights into Ibuprofen Nanocrystal Dissolution Put in the Context of Classical Nucleation Theory
Skrdla, et al. Molecular Pharmaceutics, 2026, 23(2), 1089-1100
- Publication
- Jan 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278
Case Studies
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
Case Study
Materials Science
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
- Quick Reference Sheet
Materials Science Panel Explorer
Get an overview of the Materials Science Panel Explorer panel for filtering for tools of interest.
- Quick Reference Sheet
Coarse Grained Mapping
Get an overview of the Coarse Grained Mapping panel for mapping all-atom structures to coarse grained models.
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.
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