- Publication
- Aug 19, 2022
De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2
Joshua Staker, et al. The Journal of Physical Chemistry A, 2022, 126(34), 5837-5852
- Publication
- Aug 16, 2022
High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations
Steven Dajnowicz, et al. The Journal of Physical Chemistry B, 2022, 126(33), 6271-6280
- Publication
- Aug 10, 2022
Role of Ionic Liquid in Asphaltene Dissolution: A Combined Experimental and Molecular Dynamics Study
Anoop Kishore Vatti, et al. Energy Fuels, 2022, 36(16), 9111-9120
- Publication
- Aug 9, 2022
Modular design for constructing narrowband deep-blue multiresonant thermally activated delayed fluorescent emitters for efficient organic light emitting diodes
Naveen, et al. Chemical Engineering Journal, 2022, 451, 138498
- Publication
- Aug 9, 2022
Prediction of self-diffusion coefficients of chemically diverse pure liquids by all-atom molecular dynamics simulations
Hiromi Baba, et al. Journal of Computational Chemistry, 2022, 43(28), 1892-1900
- Publication
- Aug 3, 2022
Manipulating Spectral Width and Emission Wavelength towards Highly Efficient Blue Asymmetric Carbazole Fused Multi-Resonance Emitters
Hyuna Lee, et al. ACS Applied Materials & Interfaces, 2022, 14(32), 36927-36935
- Publication
- Jul 30, 2022
Molecular Dynamics Prediction of the Solubility of Paracetamol in Polyethylene Glycol- Polylactide Copolymer Formulations
Isaac D. Tegladza and Victus Kordorwu, Journal of Chemistry Studies, 2022, 1(2), 9-16
- Publication
- Jul 18, 2022
Noncovalent Interactions in the Oxazaborolidine-Catalyzed Enantioselective Mukaiyama Aldol
Elliot H. E. Farrar and Matthew N. Grayson, The Journal of Organic Chemistry, 2022, 87(15), 10054-10061
- Publication
- Jun 29, 2022
Organic radical emitters: nature of doublet excitons in emissive layers
Hadi Abroshan, et al. Physical Chemistry Chemical Physics, 2022, 24, 16891-16899
- Publication
- Jun 14, 2022
Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction
Elliot H. E. Farrar and Matthew N. Grayson, Chem Sci, 2022, 13, 7594-7603
- Publication
- Jun 14, 2022
Calcium Bistriflimide-Mediated Sulfur(VI)-Fluoride Exchange (SuFEx): Mechanistic Insights toward Instigating Catalysis
Brian Han, et al. Inorganic Chemistry, 2022, 61(25), 9746-9755
- 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
Webinars
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Materials Science
- Apr 16, 2025
Accelerating OLED innovation with multi-scale, multi-physics simulations
Join us to explore how integrated digital workflows drive the design of next-generation, high-performance OLEDs.
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Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
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- Feb 26, 2025
High-performance materials discovery: A decade of cloud-enabled breakthroughs
This talk will showcase how Schrödinger’s integrated materials science platform enables massive parallel screening and de novo design campaigns across diverse applications.
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Materials Science Documentation
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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.
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Getting Going with Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
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Materials Science
Building Small Molecules in MS Maestro
The sixth video in the Getting Going with Materials Science (MS) Maestro Video Series: 2D Sketcher, 3D Builder, and Force Field Minimization.
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Materials Science
Building Organometallic Complexes in MS Maestro
The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.
Publications
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- 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
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- 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, 2210
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- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024
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Latest insights from Extrapolations blog
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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.
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