- Publication
- Aug 7, 2023
Rational Ligand Design of Heteroleptic Iridium (III) Complexes toward Nearly Perfect Horizontal Dipole Orientation for Highly Efficient Red-Emitting Phosphorescent Organic Light-Emitting Diodes
Kim, et al. Advanced Functional Materials, 2023, 33(48), 2214233
- Publication
- Aug 3, 2023
First, faster, further: Competitive advantage with next-generation materials development
Winget, et al. International Conference on Display Technology 2023, 2023, 54(S1), 254-257
- Publication
- Aug 1, 2023
Polymorphic amyloid nanostructures of hormone peptides involved in glucose homeostasis display reversible amyloid formation
Horváth, et al. Nature Communications, 2023, 14, 4621
- Publication
- Jul 29, 2023
A computational-based approach to fabricate Ceritinib co-amorphous system using a novel co-former Rutin for bioavailability enhancement
Yarlagadda, et al. Eur. J. Pharm. Biopharm., 2023, 190, 220-230
- Publication
- Jul 21, 2023
Experimental and theoretical insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radical species
Armaković, et al. Catalysis Communications, 2023, 181, 106729
- Publication
- Jul 18, 2023
Organic electroluminescent device
SOLUS ADVANCED MATERIALS CO., et al. US20220006021A1, 2022
- 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
- Jul 5, 2023
Water binding and hygroscopicity in π-conjugated polyelectrolytes
Tang, et al. Nature Communications, 2023, 14, 3978
- Publication
- Jul 1, 2023
Pd(II) and Rh(I) Catalytic Precursors for Arene Alkenylation: Comparative Evaluation of Reactivity and Mechanism Based on Experimental and Computational Studies
Bennett, et al. Journal of the American Chemical Society, 2023, 145(28), 15507–15527
- Publication
- Jun 27, 2023
High-throughput screening of hole transport materials for quantum dot light-emitting diodes
- Publication
- Jun 14, 2023
Catalytic Oxidation of Methane by Wild-Type Cytochrome P450BM3 with Chemically Evolved Decoy Molecules
Ariyasu, et al. ACS Catalysis, 2023, 13(13), 8613–8623
- Publication
- Jun 9, 2023
Tailoring Extremely Narrow FWHM in Hypsochromic and Bathochromic Shift of Polycyclo-Heteraborin MR-TADF Materials for High-Performance OLEDs
Naveen, et al. Angewandte Chemie, 2023, 62(32), e202306768
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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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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Materials Science
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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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