- Publication
- Aug 21, 2023
Isotropic atomic layer etching of GaN using SF6 plasma and Al(CH3)3
Chittock, et al. J. Appl. Phys., 2023, 134, 075302
- Publication
- Aug 7, 2023
Structural investigation, quantum chemical calculation, energy framework analysis and MIC studies of silver and cobalt complexes of 4-amino-N-(4, 6-dimethyl-2 pyrimidinyl) benzenesulfonamide in presence of secondary ligand
Socha, et al. Inorganic Chemistry Communications, 2023, 154, 110936
- Publication
- Jul 13, 2023
Synthesis, Crystal Structure, and Computational Investigations of 2-(2-(4-Fluorophenyl)-2-oxoethyl)-6-methyl-5-(4-methylbenzyl)pyridazin-3(2H)-one as Antiviral Agent
Kalai, et al. Crystals, 2023, 13(7), 1098
- Publication
- Jan 31, 2023
Ionic liquid as an effective green inhibitor for acid corrosion of aluminum composite: experimental and theoretical considerations
Namitha Kedimar, et al. Journal of Applied Electrochemistry, 2023
- Publication
- Jan 22, 2023
Effect of External Pressure and Quantum State on the Local Magnetization of Germanium Layers: Ab Initio Calculation
Aleksei Vasilievich Goncharov, et al. Advanced Theory and Simulations, 2023, 6(3), 2200816
- Publication
- Jun 14, 2022
Benchmarking Machine Learning Descriptors for Crystals
Aditya Sonpal, et al. Machine Learning in Materials Informatics: Methods and Applications, 2022, 1416, 111-126
- Publication
- Jun 6, 2022
Through-Bond-Driven Through-Space Interactions in a Fullerene C60 Noncovalent Dyad: An Unusual Strong Binding between Spherical and Planar ‘ Electron Clouds and Culmination of Dyadic Fractals
Mohd Athar and Archita Patnaik, The Journal of Physical Chemistry A, 2022, 126(23), 3629-3641
- 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
- Jan 27, 2019
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
Shee, et al. Journal of Chemical Theory and Computation, 2019, 15 (4), 2346-2358
- Publication
- Dec 19, 2017
Adsorption properties of graphene towards the ephedrine – A frequently used molecule in sport
Armakovi’, et al. Comput. Theor. Chem., 2018, 1124 (15), 39-50
- Publication
- Sep 29, 2017
Multifaceted Peptide Assisted One-Pot Synthesis of Gold Nanoparticles for Plectin-1 Targeted Gemcitabine Delivery in Pancreatic Cancer
Krishnendu, et al. Nanoscale, 2017, 9, 15622-15634
- 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
Events
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Life Science
- Apr 21, 2026
The unified antibody workbench: Optimizing antibody candidate selection through centralized team collaboration
Join us for an interactive webinar where we showcase the power of LiveDesign for Biologics in a live demo and walk you through how you can quickly start benefiting from this powerful enterprise informatics platform today!
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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
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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.
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
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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.
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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
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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.
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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.
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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
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Materials Science
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Materials Science
White Paper
Materials Science
Quick Reference Sheets
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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.
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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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