- Publication
- Aug 26, 2021
Achieving Narrow FWHM and High EQE Over 38% in Blue OLEDs Using Rigid Heteroatom-Based Deep Blue TADF Sensitized Host
Ramanaskanda Braveenth, et al. Advanced Functional Materials, 2021, 31(47)
- Publication
- Aug 20, 2021
Pseudospectral Implementations of Long-Range Corrected (PS-LRC) Density Functional Theory
Yixiang Cao, et al. Journal of Computational Chemistry, 2021, 42(29), 2089-2102
- Publication
- Aug 16, 2021
An indenocarbazole-based host material for solution processable green phosphorescent organic light emitting diodes
Eun Young Park, et al. RSC Advances, 2021, 11, 29115
- Publication
- Aug 11, 2021
Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network
Xiaowei Xie, et al. Journal of the American Chemical Society, 2021, 143(33), 13245-13258
- Publication
- Aug 3, 2021
Enhancement of Reverse Intersystem Crossing in Charge-Transfer Molecule through Internal Heavy Atom Effect
Hyung Suk Kim, et al. Advanced Functional Materials, 2021, 31(50)
- Publication
- Aug 3, 2021
De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen
Gabriel Marques, et al. The Journal of Physical Chemistry A, 2021, 125(33), 7331-7343
- Publication
- Aug 1, 2021
The effect of the electron-donor ability on the OLED efficiency of twisted donor-acceptor type emitters
DongwookYang, et al. Organic Electronics, 2021, 95
- Publication
- Aug 1, 2021
Accelerated design and optimization of novel OLED materials via active learning
Hadi Abroshan, et al. Proc. SPIE, 2021
- Publication
- Jul 16, 2021
Quenching-Resistant Solid-State Photoluminescence of Graphene Quantum Dots: Reduction of –? Stacking by Surface Functionalization with POSS, PEG, and HDA
Park, et al. 2021
- Publication
- Jul 15, 2021
Synthesis of a novel naphthalenone endoperoxide and structural elucidation by NMR spectroscopy and theoretical calculation
Lucas M. O. S. Martins, et al. MRC, 2021, 60(1), 139-147
- Publication
- Jul 12, 2021
Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory
Yixiang Cao, et al. The Journal of Chemical Physics, 2021, 155
- Publication
- Jul 8, 2021
Mechanistic Study of Metal-Ligand Cooperativity in Mn(II)-Catalyzed Hydroborations: Hemilabile SNS Ligand Enables Metal Hydride-Free Reaction Pathway
Matthew R. Elsby, et al. ACS Catalysis, 2021, 11(15), 9043-9051
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
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
Life Science
- Apr 23, 2026
Standing out in a competitive landscape: The power of structure-based biologics design
Join our upcoming webinar to learn how to leverage advanced in silico methods to de-risk your molecules and increase your experimental success rates.
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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