- Publication
- Dec 28, 2023
Advantages of Induced Circular Dichroism Spectroscopy for Qualitative and Quantitative Analysis of Solution-Phase Cyclodextrin Host–Guest Complexes
Kraszni, et al. International Journal of Molecular Sciences, 2023, 25(1), 412- Publication
- Dec 26, 2023
Tuning the Mobility of Indacenodithiophene-Based Conjugated Polymers via Coplanar Backbone Engineering
Ji, et al. Chemistry of Materials, 2024, 36(1), 256-265- Publication
- Dec 17, 2023
Understanding the binding interaction mechanism of i-motif with fluorophores: A biophysical approach
Ibrahim, et al. Chemical Physics Impact, 2023, 7, 100370- Publication
- Dec 12, 2023
Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase
Levine, et al. J. Chem. Theory Comput., 2023, 19(24), 9302–9317- Publication
- Dec 11, 2023
Qualitative and quantitative contributions of intermolecular interactions, quantum chemical calculation, biological activity and visible-light driven photo catalysts studies of nickel complex of 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
Socha, et al. Inorganic Chemistry Communications, 2023, 158, 111540- Publication
- Dec 10, 2023
Investigation of drug-polymer miscibility and design of ternary solid dispersions for oral bioavailability enhancement by Hot Melt Extrusion
Pisay, et al. Journal of Drug Delivery Science and Technology, 2023, 90, 105107- Publication
- Dec 4, 2023
Dimeric cyanopyridine with methylenebis(oxy)-based linker: A tactic to luminescent molecules exhibiting room temperature liquid crystalline property
Devadiga, et al. Dyes and Pigments, 2023, 220, 111695- Publication
- Dec 1, 2023
Physics-based molecular modeling of biosurfactants
Coscia, et al. Current Opinion in Colloid & Interface Science , 2023, 68, 101760- Publication
- Nov 6, 2023
Benzanthrone sulfides: Synthesis, solvatochromism characterization and analysis of experimental photophysical parameters and theoretical calculations
Maleckis, et al. Dyes and Pigments, 2023, 219, 111599- Publication
- Nov 5, 2023
Deciphering the structure-property relationship and antioxidant mechanisms of Trehalose – An in-silico approach
Durga Prasad, et al. Journal of Molecular Structure, 2023, 1291, 135957- Publication
- Nov 2, 2023
Chiral Sensing of Tryptophan Enantiomers Based on the Enzyme Mimics of β-Cyclodextrin-Modified Sulfur Quantum Dots
Jiang, et al. ACS Sensors, 2023, 8(11), 4264–4271- Publication
- Nov 2, 2023
Skin anti-aging potentials of phytochemicals from peperomia pellucida against selected metalloproteinase targets: An in silico approach
Oyinloye, et al. cosmetics, 2023, 10(6), 151Case Studies
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Building Small Molecules in MS Maestro
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Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
Chew, et al. npj Computational Matererials, 2025, 11, 72- Publication
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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- Publication
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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 OLED innovation with multi-scale, multi-physics simulations
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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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