- Publication
- Jun 14, 2022
Machine Learning for the Design of Novel OLED Materials
Hadi Abroshan, et al. Machine Learning in Materials Informatics: Methods and Applications, 2022, 1416, 33-49
- 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
- Jun 5, 2022
Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode
Jovana Stanojev, et al. Nanomaterials (Basel), 2022, 12(11)
- Publication
- Jun 1, 2022
Melt-state degradation mechanism of poly (ether ketone ketone): the role of branching on crystallization and rheological behavior
Chris Croshaw, et al. Polymer Degradation and Stability, 2022, 200
- Publication
- May 25, 2022
Intramolecular hydroxyl nucleophilic attack pathway by a polymeric water oxidation catalyst with single cobalt sites
Hao Yang, et al. Nature Catalysis, 2022, 5, 414-429
- Publication
- May 23, 2022
Influence of side-chain length on antifungal efficacy of N-alkyl nicotinamide-based compounds
Aleksandar Tot, et al. Environmental Science and Pollution Research, 2022
- Publication
- May 20, 2022
Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor
Michael B. Price, et al. Nature Communications, 2022, 13(2827)
- Publication
- May 11, 2022
Transfer learning Lithium and electrolyte potential energy surfaces from pure and hybrid DFT
Stevenson, et al. Open Review, 2022
- Publication
- May 11, 2022
Molecular Engineering of Printed Semiconducting Blends to Develop Organic Integrated Circuits: Crystallization, Charge Transport, and Device Application Analyses
Hyeok-jin Kwon, et al. ACS Applied Materials & Interfaces, 2022, 14(20), 23678-23691
- Publication
- May 6, 2022
Borane-catalyzed dehydrogenative C-C bond formation of indoles with N-tosylhydrazones: an experimental and computational study
Dipika, et al. Organic Chemistry Frontiers, 2022
- Publication
- May 5, 2022
Qualitative and quantitative contributions of intermolecular interactions of dinuclear Ag complexes of sulfathiazole and sulfadiazine: X-ray crystallographic, Hirshfeld surface analysis, DFT studies and biological activities
Mohammed Dawood Alalawy, et al. Journal of Molecular Structure, 2022, 1255
- Publication
- May 2, 2022
Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries
Qi Zhang, et al. Energy Storage Materials, 2022, 47, 167-177
Webinars
Webinar
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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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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Materials Science
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.
Video
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
- 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
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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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