- 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
- 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
Events
Event
Materials Science
- Jun 18, 2026
CPHI & PMEC China 2026
Schrödinger is excited to be participating in the CPHI & PMEC China conference taking place on June 16th – 18th in Shanghai, China.
Event
Life Science
- Jun 22nd-25th, 2026
BIO International Convention 2026
Schrödinger is excited to be participating in the BIO International Convention 2026 conference taking place on June 22nd – 25th in San Diego, California.
Event
Life Science
- Jun 22nd-23rd, 2026
Milano Workshop: Physics-Based and AI methods in drug discovery
Event co-organized by University of Milan (Departments of Pharmaceutical Sciences, Pharmacological and Biomolecular sciences, and Chemistry) and Schrödinger (sponsor of the event).
Webinars
Webinar
Materials Science
- Jun 23, 2026
Composite resin formulation with AI and machine learning in action
This webinar with demos will demonstrate how integrating ML with molecular simulation enables faster, more informed development of next-generation resin formulations.
Webinar
Materials Science
- Jun 25, 2026
Formulation machine learning and optimization for accelerated materials discovery
Join our upcoming webinar to learn how your R&D team can leverage automated data driven solutions to guide the design of versatile chemical solutions.
Webinar
Materials Science
- Jun 3, 2026
A predictive modeling platform for studying degradation, reactivity, and catalysis of small molecule active pharmaceutical ingredients recording
In this webinar, we present recent advances in automated, end-to-end solutions for studying degradation, reactivity, and catalysis of active pharmaceutical ingredients (APIs).
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 MS Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Launching, Saving and Importing – Getting Going with MS Maestro
Learn Launching, Saving and Importing in the Getting Going with Materials Science (MS) Maestro Video Series.
Video
Materials Science
Navigating the Graphical User Interface – Getting Going with MS Maestro
Learn how to navigate the Graphical User Interface in the Getting Going with Materials Science (MS) Maestro Video Series.
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 3, 2026
Material Property Simulation for Advanced Packaging
Li, et al. Journal of Electronic Materials, 2026, 55, 1664–1673
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.
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