Jaguar for Materials Science
Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties
Structure prediction of molecular systems at unmatched speed
Jaguar is a well-validated, robust, high-performance quantum mechanics package that specializes in fast predictions of electronic structure and properties for molecular systems of all sizes via the use of pseudospectral density functional theory (PS-DFT) based method which scales favorably with system size.
Jaguar can also be used for the ab initio-assisted design and high throughput virtual screening of new materials solutions with novel or enhanced properties for a variety of applications such as catalysts, batteries, organic electronics, and more.
Key Capabilities
Perform a wide range of QM calculations
Including geometry optimization, transition state search, thermo-chemical properties, implicit solvation, spectra prediction, and more
Access a diversity of DFT functionals
With analytic second derivatives and dispersion corrections
Speed up calculations at a negligible loss of accuracy
Using the optional pseudospectral approximation
Use automated workflows for advanced analysis
Including pKa prediction, conformationally-averaged VCD and ECD spectroscopy, tautomer generation and ranking, heat of formation, etc.
Generate publication-quality 3D surfaces
Including molecular orbitals, electrostatic potential projected on isodensity, spin density, non-covalent interactions, etc.
Case Studies
Discover how Schrödinger technology is being used to solve real-world research challenges.
Innovation in atomic-level processing with atomistic simulation and machine learning
De Novo design of hole-conducting molecules for organic electronics
Accelerating the design and optimization of OLED materials using active learning
Jaguar Datasheet for Materials Science
Learn more about the technical details of Jaguar and its applications.
Broad applications across materials science research areas
Get more from your ideas by harnessing the power of large-scale chemical exploration and accurate in silico molecular prediction.
Catalysis & Reactivity
Energy Capture & Storage
Organic Electronics
Documentation & Tutorials
Get answers to common questions and learn best practices for using Schrödinger’s software.
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Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
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.
Tutorials
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