- Publication
- Sep 28, 2017
Automated Transition State Search and Its Application to Diverse Types of Organic Reactions
Jacobson, et al. J. Chem. Theory Comput., 2017, 13 (11), 5780-5797- Publication
- Sep 25, 2017
H-Mediated Magnetic Interactions between Layers in a 2D MnII-Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations
Gillon, et al. Eur. J. Inorg. Chem., 2018, 3-4, 278-288- Publication
- Sep 21, 2017
Bitter or not? BitterPredict, a tool for predicting taste from chemical structure
Dagan-Wiener, et al. Scientific Reports, 2017, 7(12074), 12074- Publication
- Mar 16, 2017
Compound for organic electric element, organic electric element using same and electronic device thereof
DUK SAN NEOLUX CO., et al. Google Patents, 2022- Publication
- Dec 4, 2016
Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide
An, et al. Physical Review Letters, 2014, 113- Publication
- Nov 10, 2016
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Bochevarov, et al. J. Chem. Theory Comput., 2016, 12 (12), 6001-6019- Publication
- Nov 1, 2016
Investigation of Boron Modified Graphene Nanostructures; Optoelectronic Properties of Graphene Nanoparticles and Transport Properties of Graphene Nanosheets
Armakovi’, et al. Journal of Physics and Chemistry of Solids, 2016, 98, 156- Publication
- Oct 16, 2016
Determination of Reactive Properties of 1-butyl-3-methylimidazolium Taurate Ionic Liquid Employing DFT Calculations
Armakovi’, et al. Journal of Molecular Liquids, 2016, 222, 796- Publication
- Sep 28, 2016
Design of Heteroleptic Ir Complexes with Horizontal Emitting Dipoles for Highly Efficient Organic Light-Emitting Diodes with an External Quantum Efficiency of 38%
Kim, et al. Chem. Mater., 2016, 28(20), 7505-7510- Publication
- Sep 25, 2016
Synthesis and Characterization of Phosphorescent Cyclometalated Ir and Pt Heteroleptic Complexes Using Cyclophane-based Chelates
Batagoda, et al. Polyhedron, 2016, 116, 182-188- Publication
- Sep 24, 2016
Role of Interfacial Aluminum Silicate and Silicon as Barrier Layers for Atomic Layer Deposition of Al2O3 Films on Chemically Cleaned InP (100) Surfaces
Cabrera, et al. Journal of Physical Chemistry, 2014, 118(50), 29164- Publication
- Aug 30, 2016
Computational Chemistry Modeling and Design of Photoswitchable Alignment Materials for Optically Addressable Liquid Crystal Devices
Marshall, et al. Proceedings of SPIE 9565, Liquid Crystals XIX, 2015, 143, 150-161Case 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
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.
Events
Webinar
Materials Science
- Nov 18, 2025
Digital forum on atomic layer deposition: Bridging theory and experiment to design a process for silicon carbonitride
Join us as we discuss how effectively theory and experiment are working together to solve the R&D challenges facing high-tech industries.
Webinar
Life Science
- Nov 19, 2025
FEP+ State of the Union: Advancing computational rigor and scaling predictivity in drug discovery
In this webinar, Robert Abel, Schrödinger’s chief scientific officer, and Schrödinger’s FEP+ experts will provide an in-depth analysis of FEP+’s latest accuracy benchmarks and its expanding domain of applicability, maintaining its position as the gold standard in the industry.
Event
Life Science
- Nov 19, 2025
Lunch & Learn: Advanced Solutions for Medicinal Chemistry
We are inviting you to join us in an interactive and free-of-charge session on Thursday, October 23rd at the Radisson Blu Hotel, Basel for an extended version of our Lunch and Learn series.
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 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278- Publication
- Nov 4, 2025
Atomic Layer Deposition of NiOx: Harnessing the Potential of New Precursor Combinations for Photoelectrochemical Water Oxidation
Kannampalli, et al. Journal of Materials Chemistry A, 2025- Publication
- Oct 29, 2025
Screening Antioxidant Ingredients Using Quantum Mechanics and Machine Learning
Haidong, et al. HPC Today, 2025Quick 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.
- Quick Reference Sheet
Visualize Restraints
Get an overview of the Visualize Restraints panel for displaying restraints in a cms structure.
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.
Webinars
Webinar
Materials Science
- Nov 18, 2025
Digital forum on atomic layer deposition: Bridging theory and experiment to design a process for silicon carbonitride
Join us as we discuss how effectively theory and experiment are working together to solve the R&D challenges facing high-tech industries.
Webinar
Life Science
Materials Science
- Nov 26, 2025
医薬品原薬形態開発における計算手法の活用
NOV 26, 2025 | 演者が考える研究段階から開発段階にかけての原薬形態選択の戦略の全体像を概説し、さらにデザインスペースの構築に計算的手法を用いた共結晶スクリーニングと、結晶構造予測による原薬形態のリスク評価の実例を紹介します。
Webinar
Materials Science
- Dec 11, 2025
Getting started in polymer compute-driven design: Predicting glass transition temperature in the Materials Science Suite
Learn from a live demo of building polymers and polymer formulations and running a Tg prediction workflow.
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
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