- Publication
- Dec 8, 2021
Ion Diffusion through Nanocellulose Membranes: Molecular Dynamics Study
Mohit Garg and Igor Zozoulenko, ACS Applied Bio Materials, 2021, 4(12), 8301-8308
- Publication
- Dec 5, 2021
Electronic Structure and Stability of Hexanuclear Complex [Cu6(hfa)4(dpm)4(OH)4]
N.A. Kryuchkova, et al. Journal of Molecular Structure, 2021, 1245
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- Dec 1, 2021
Operational lifetime improvement of solution-processed OLEDs: Effect of exciton formation region and degradation analysis by impedance spectroscopy
Thi Na Le, et al. Organic Electronics, 2021, 99, 106346
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- Nov 21, 2021
Dipole Moment- and Molecular Orbital-Engineered Phosphine Oxide-Free Host Materials for Efficient and Stable Blue Thermally Activated Delayed Fluorescence
Soo-Ghang Ihn, et al. Advanced Science, 2021, 9(3), 2102141
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- Nov 16, 2021
Nanostructured Lipid Carriers (NLCs) of Lumefantrine with Enhanced Permeation
Ganesh Shevalkar, et al. Journal of Pharmaceutical Innovation, 2021, 17, 1221-1234
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- Nov 15, 2021
Influence of structural changes of cation and anion on phytotoxicity of selected surface active ionic liquids
Isidora ‘obanov, et al. Journal of Molecular Liquids, 2021, 342
- Publication
- Nov 12, 2021
Prediction and Validation of the Process Window for Atomic Layer Etching: HF Exposure on TiO2
Suresh Kondati Natarajan, et al. The Journal of Physical Chemistry C, 2021, 125(46), 25589-25599
- Publication
- Nov 9, 2021
Isolation of Scalarane-Type Sesterterpenoids from the Marine Sponge Dysidea sp. and Stereochemical Reassignment of 12-epi-Phyllactone D/E
A-Young Shin, et al. Marine Drugs, 2022, 19(11)
- Publication
- Oct 28, 2021
Decarbonylative Fluoroalkylation at Palladium(II): From Fundamental Organometallic Studies to Catalysis
Naish Lalloo, et al. Journal of the American Chemical Society, 2021, 143(44), 18617-18625
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- Oct 28, 2021
Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries
Xuan Zhou, et al. Batteries, 2021, 7(4), 71
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- Oct 25, 2021
Cut-off Scale and Complex Formation in Density Functional Theory Computations of Epoxy-Amine Reactivity
Pekka V. Laurikainen, ACS Omega, 2021, 6(44), 29424-29431
- Publication
- Oct 22, 2021
Combining Experimental and DFT Investigation of the Mechanism Involved in Thermal Etching of Titanium Nitride Using Alternate Exposures of NbF5 and CCl4, or CCl4 only
V. Sharma, et al. Advanced Materials Interfaces, 2021, 8(22)
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Accelerating OLED innovation with multi-scale, multi-physics simulations
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- Apr 8, 2025
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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Building Small Molecules in MS Maestro
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Building Organometallic Complexes in MS Maestro
The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.
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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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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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