- Publication
- Sep 29, 2004
Scanning tunneling microscopy and theoretical study of competitive reactions in the dissociative chemisorption of CCl4 on iron oxide surfaces
Rim, et al. J. Phys. Chem. B., 2004, 108, 16753-16760- Publication
- Feb 25, 2004
Electronic Structure of Tubular Aromatic Molecules derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
Zhou, et al. J. Am. Chem. Soc., 2004, 126, 3597-3607- Publication
- Dec 3, 2003
cis-{Pt(NH3)2(L)}2+/+ (L = Cl, H2O, NH3) Binding to Purines and CO: Does π-Back-Donation Play a Role?
Baik, et al. Inorg. Chem., 2003, 42, 8615-8617- Publication
- Nov 19, 2003
Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals: Surface Chemistry, Optical Spectra, Charge Transfer and Doping
Zhou, et al. J. Am. Chem. Soc., 2003, 125, 15599-15607- Publication
- Aug 20, 2003
Kinetics and thermodynamics of H. transfer from (eta5-C5R5)Cr(CO)3H (R = Ph, Me, H) to methyl methacrylate and styrene
Tang, et al. J. Am. Chem. Soc., 2003, 125, 10093-10102- Publication
- Jun 4, 2003
DFT study of 1-D Li6Gd(BO3)(3)
Rivas-Silva, et al. Int. J. Quantum Chem., 2003, 94, 105-112- Publication
- Jan 9, 2003
Electronic Structure and Luminescence of 1.1-and 1.4-nm Silicon Nanocrystals: Oxide Shell versus Hydrogen Passivation
Zhou, et al. Nano Letters, 2003, 3, 163-167- Publication
- Nov 18, 2002
Ab Initio Quantum Calculation of the Diabatic Coupling Matrix Elemetns for the Self-Exchange Redox Couples M(Cp)2 0/+(M=Fe, Co; Cp=C5H5)
Baik, et al. Inorg. Chem., 2002, 41, 5926-5927- Publication
- Oct 11, 2002
A Non-Classical Hydrogen Bond in the Molybdenum Arene Complex [‘6-C6H5C6H3(Ph)OH]Mo(PMe3)3: Evidence That Hydrogen Bonding Facilitates Oxidative Addition of the O-H Bond
Tony, et al. Chemical Communications, (British Royal Society), 2002, 22, 2644-2645- Publication
- Mar 12, 2002
Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase
Guallar, et al. J. Am. Chem. Soc., 2002, 124, 3377-3384- Publication
- Feb 12, 2002
Computational Modeling for Scanning Tunneling Microscopy of Physisorbed Molecules via Ab Initio Quantum Chemistry
Crystal, et al. J. Phys. Chem. A, 2002, 106, 1802-1814- Publication
- Apr 12, 2001
Femtosecond Infrared Study of the Dynamics of Solvation and Solvent Caging
Yang, et al. J. Am. Chem. Soc., 2001, 123, 4204Case 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
Machine Learning Force Fields
Machine Learning Force Fields (MLFFs) offer a novel approach for predicting the energies of arbitrary systems.
- Documentation
MS Transport
Efficient molecular dynamics (MD) simulation tool for predicting liquid viscosity and diffusions of atoms and molecules.
Events
Event
Materials Science
- Aug 17th-21st, 2025
ACS Fall 2025
Schrödinger is excited to be participating in the ACS Fall 2025 conference taking place on August 17th – 21st in Washington, D.C.
Event
Materials Science
- Aug 19th-22nd, 2025
IMID 2025
Schrödinger is excited to be participating in the 25th International Meeting on Information Display conference taking place on August 19th – 22nd in Busan, Korea.
Event
Life Science
Materials Science
- Aug 25th-29th, 2025
5th Summer School on Cheminformatics 2025
Schrödinger is excited to be participating in the 5th Summer School on Cheminformatics 2025 conference taking place on August 25th – 29th in Hamburg, Germany.
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: Disordered System Builder
The video demonstrates how to use the Disordered System Builder within Schrödinger’s Materials Science Suite to prepare systems for molecular dynamics simulations.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: 2D Sketcher
This video demonstrates how to use the 2D Sketcher within Schrödinger’s Materials Science Maestro for building and editing molecules, covering its toolbar, drawing area, and various palettes.
Publications
- Publication
- May 9, 2025
Efficient long-range machine learning force fields for liquid and materials properties
Weber JL, et al. arXiv, 2025, Preprint- Publication
- Mar 17, 2025
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
Chew, et al. npj Computational Matererials, 2025, 11, 72- Publication
- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210Quick Reference Sheets
- 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.
- Quick Reference Sheet
ML Model Manager
Get an overview of the ML Model Manager for organizing and retraining outdated ML models.
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
Life Science
Materials Science
- Sep 2nd-16th, 2025
Innovations in Digital Chemistry: Computational Approaches for Drug & Materials Discovery
This webinar series will explore how cutting-edge computational methods are revolutionizing the design and optimization of pharmaceutical drugs, biologics , and advanced materials.
Webinar
Materials Science
- Sep 18, 2025
Advancing machine learning force fields for materials science applications 最新機能 MPNICEのご紹介
シュレーディンガーが開発した最先端のMLFFアーキテクチャ「MPNICE（Message Passing Network with Iterative Charge Equilibration）」をご紹介します。
Webinar
Materials Science
- Sep 18, 2025
Accelerating Product Development: The Industrial Shift to AI/ML-Driven Formulation
In this discussion, we explore the rapidly evolving role of modeling and machine learning in formulation design; from a supplementary tool to a driving force of innovation.
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