- Publication
- Oct 28, 2014
Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5–bistetrazole-1,1–diolate Crystals from Quantum Mechanics
An, et al. Journal of Physical Chemistry C, 2014, 118, 27175
- Publication
- Oct 20, 2014
Arene C-H Activation Using Rh(I) Catalysts Supported by Bidentate Nitrogen Chelates
Webster-Gardiner, et al. Catalysis Science & Technology, 2015, 5, 96-100
- Publication
- Oct 10, 2014
Long-Range C-H Bond Activation by Rh-III-Carboxylates
O’Reilly, et al. Journal of the American Chemical Society, 2014, 136, 14690
- Publication
- Oct 10, 2014
Mechanism of O2 Activation and Methanol Production by (Di(2-pyridyl) methanesulfonate)PtIIMe(OHn)(2-n)- Complex from Theory with Validation from Experiment
Liu, et al. Journal of the American Chemical Society, 2014, 136, 2335
- Publication
- Oct 8, 2014
Virtual Screening for OLED Materials
Halls, et al. Proceedings of SPIE 9183, Organic Light Emitting Materials and Devices XVIII, 2014, 91832G
- Publication
- Aug 5, 2014
Density Functional Theory Study of Mixed Aldol Condensation Catalyzed by Acidic Zeolites HZSM-5 and HY
Migues, et al. J. Phys. Chem. C, 2014, 118, 20283
- Publication
- Jul 28, 2014
A Homolytic Oxy-Functionalization Mechanism: Intermolecular Hydrocarbyl Migration from M-R to Vanadate Oxo
Cheng, et al. Chemical Communications, 2014, 50, 10994
- Publication
- Jun 4, 2014
Atomic Layer Deposition of Dopants for Recoil Implantation in finFET Sidewalls
Seidel, et al. Proceedings of Ion Implantation Technology (IIT), 2014, 1
- Publication
- Mar 28, 2014
Fluorine Coatings for Nanoimprint Lithography Masks
Seidel, et al. Proceedings of SPIE 9049, 2014, VI, 90491S
- Publication
- Mar 27, 2014
Covalent O-H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles
Zhang, et al. Nano Letters, 2014, 14(4), 1785
- Publication
- Mar 6, 2014
Surface Oxide Characterization and Interface Evolution in Atomic Layer Deposition of Al2O3 on InP(100) Studied by in Situ Infrared Spectroscopy
Cabrera, et al. Journal of Physical Chemistry C, 2016, 118(11), 5862
- Publication
- Oct 28, 2013
Virtual screening of electron acceptor materials for organic photovoltaic applications
Halls, et al. New J. Phys., 2013, 15, 105029
Events
Webinar
Life Science
- Feb 18, 2026
Schrödinger デジタル創薬セミナー: Into the Clinic ~計算化学がもたらす創薬プロセスの変貌~ 第22回
Predictive toxicology solutions: Actionable, structure-based insights to dial-out tox liabilities early
Webinar
Life Science
- Feb 19, 2026
Introducing RetroSynth: Breaking the synthesis bottleneck with AI and physics-based modeling
Join us for the introduction of RetroSynth, Schrödinger’s AI-driven synthesis planning platform. RetroSynth is engineered to accelerate and scale conventional retrosynthesis by harnessing advanced deep learning algorithms.
Event
Materials Science
- Feb 25th-26th, 2026
InventU Sustainable Future Congress 2026
Schrödinger is excited to be participating in the InventU Sustainable Future Congress conference taking place on February 25th – 26th in Amsterdam, Netherlands.
Webinars
Webinar
Materials Science
- Feb 10, 2026
Physics-driven ML to accelerate the design of layered multicomponent electronic devices
Schrödinger has developed a machine learning (ML) framework that enables users to predict key performance metrics of multilayered electronic devices from simple, intuitive descriptions of their architecture and operating conditions.
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
Materials Science
- Oct 2, 2025
Accelerating product development with computational materials engineering
Learn how Ansys and Schrödinger are transforming product development with Integrated Computational Materials Engineering (ICME) to accelerate material discovery and innovation.
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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