- Publication
- Oct 31, 2023
Molecular-scale exploration of mechanical properties and interactions of poly(lactic acid) with cellulose and chitin
Mileo, et al. ACS Omega, 2023, 8(45), 42417–42428- Publication
- Oct 25, 2023
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations
Debnath, et al. J. Phys. Chem. A, 2023, 127(44), 9178–9184- Publication
- Oct 20, 2023
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
Lam, et al. Chemical Science, 2023, 14(43), 12355-12365- Publication
- Oct 19, 2023
Sub-micro- and nano-sized polyethylene terephthalate deconstruction with engineered protein nanopores
Robles-Martín, et al. Nature Catalysis, 2023, 6, 1174-1185- Publication
- Oct 18, 2023
Whole-cell mediated carboxylation of 2-Furoic acid towards the production of renewable platform chemicals and biomaterials
Lopez-Lorenzo, et al. ChemCatChem, 2023, e202201482- Publication
- Oct 10, 2023
Substituted Phthalimides Linked to the Cymantrenyl Moiety: Molecules with Tunable Optical and Electrochemical Properties
Kelbysheva, et al. Russian Journal of Inorganic Chemistry, 2023, 68, 1237-1246- Publication
- Oct 9, 2023
Understanding the Effect of the Oil-to-Surfactant Ratio on Eugenol Oil-in-Water Nanoemulsions Using Experimental and Molecular Dynamics Investigations
Debraj, et al. Industrial & Engineering Chemistry Research, 2023, 62(41), 16766–16776- Publication
- Oct 5, 2023
Orthovanillin azine ester as a potential functional material for organic electronic devices
Kagatikar, et al. Journal of Molecular Structure, 2023, 1289, 135781- Publication
- Oct 1, 2023
Hole transport materials for QLEDs: a combined approach of machine learning and atomistic simulation
Abroshan, et al. Organic and Hybrid Light Emitting Materials and Devices, 2023, 12659- Publication
- Sep 29, 2023
Linking Redox Characteristics to Dissolved Organic Matter Derived from Different Biowaste Composts: A Theoretical Modeling Approach Based on FT–ICR MS Analysis
Zhao, et al. Environmental Science & Technology, 2023, 57(40), 15076–15086- Publication
- Sep 22, 2023
Length-scale discrepancy in the properties of epoxy resin specimens
Laurikainen, et al. Polymer, 2023, 283, 126148Case Studies
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Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
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A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
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Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024Quick Reference Sheets
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Accelerating pharmaceutical formulations using machine learning approaches
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High-performance materials discovery: A decade of cloud-enabled breakthroughs
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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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