- Publication
- Mar 1, 2022
A Molecular-Switch-Embedded Organic Photodiode for Capturing Images against Strong Backlight
Mingyun Kang, et al. Advanced Materials, 2022, 34(17), 2200526
- Publication
- Mar 1, 2022
TD-DFT method of analysis of fluorescent detection of bisulphite ion in an aqueous solution by a pyrene-based chemodosimeter
R. Shanmugapriya, et al. Journal of Molecular Liquids, 2021, 349
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- Mar 1, 2022
Phenylpyridine and carbazole based host materials for highly efficient blue TADF OLEDs
Tae Hoon Ha, et al. Organic Electronics, 2022, 102
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- Feb 21, 2022
Interactions between polymeric nanoparticles and different buffers as investigated by zeta potential measurements and molecular dynamics simulations
Wali Inam, et al. VIEW, 2022
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- Feb 11, 2022
Thermal Grafting of Benzaldehyde for Preparing Catalytically Active Silicon Surface Evaluated by Electrical Methods
R. Mallikarjun, et al. Topics in Catalysis, 2022
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- Feb 8, 2022
Exploring the Mechanism of Cr(VI) Catalyzed Hypochlorous Acid Decomposition
Michael Busch, et al. Chemistry Europe, 2022
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- Feb 6, 2022
Isolation of phytochemicals from Dolichandrone atrovirens followed by semisynthetic modification of ixoside via azomethine ylide cycloaddition; computational approach towards chemo-selection
Meenakshi Singh, et al. Natural Product Research, 2022
- Publication
- Feb 4, 2022
Effect of substituents on the crystal structure and thermal stability of N-phosphorylated iminophosphoranes
Lilia Croitor, et al. Journal of Thermal Analysis and Calorimetry, 2022, 147, 5423-5435
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- Feb 2, 2022
Quantitative structure-activity relationship(QSAR) models for color and COD removal for some dyes subjected to electrochemical oxidation
Katha S. Hirpara, et al. Environmental Technology, 2022
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- Feb 1, 2022
Aqueous redox flow battery using iron 2,2-bis(hydroxymethyl)-2,2-,2–nitrilotriethanol complex and ferrocyanide as newly developed redox couple
Mingyu Shin, et al. Energy Research, 2022, 46(6), 8175-8185
- Publication
- Jan 26, 2022
Olefin Metathesis Catalyzed by a Hoveyda-Grubbs-like Complex Chelated to Bis(2-mercaptoimidazolyl) Methane: A Predictive DFT Study
J. Pablo Mart’nez and Bartosz Trzaskowski, Journal of Physical Chemistry A, 2022, 126(5), 720-732
- Publication
- Jan 26, 2022
Revisiting Solvent-Dependent Roles of the Electrolyte Counteranion in Li-O2 Batteries upon CO2 Incorporation
Filipe Marques Mota, et al. ACS Applied Energy Materials, 2022, 5(2), 2150-2160
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- Apr 16, 2025
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
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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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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