- Publication
- Apr 27, 2020
Molecular Stacking Effect in Small-Molecular OLEDs Prepared with Solution Process
Lee, et al. ACS Appl. Mater. Interfaces, 2020, 12 (20), 23244-23251
- Publication
- Apr 23, 2020
Atomic Layer Deposition of Localized Boron- and Hydrogen-Doped Aluminum Oxide Using Trimethyl Borate as a Dopant Precursor
Mattelaer, et al. Chem. Mater., 2020, 32 (10), 4152-4165
- Publication
- Apr 2, 2020
Self-Limiting Temperature Window for Thermal Atomic Layer Etching of HfO2 and ZrO2 Based on the Atomic-Scale Mechanism
Mullins, et al. Chem. Mater., 2020, 32(8), 3414-3426
- Publication
- Apr 1, 2020
Rigid Oxygen-Bridged Boron-Based Blue Thermally Activated Delayed Fluorescence Emitter for Organic Light-Emitting Diode: Approach towards Satisfying High Efficiency and Long Lifetime Together
Ahn, et al. Advance Optical Materials, 2020, 8(11), 102
- Publication
- Mar 1, 2020
Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model
Goldberg, et al. Org. Electron., 2019, 105571, In Press
- Publication
- Feb 18, 2020
Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment
Matsuzawa, et al. J. Phys. Chem., 2020, 124(10), 1981-1992
- Publication
- Jan 23, 2020
Quantifying the Extent of Ligand Incorporation and the Effect on Properties of TiO2 Thin Films Grown by Atomic Layer Deposition Using an Alkoxide or an Alkylamide
Dufond, et al. Chem. Mater., 2020, 32 (4), 1393-1407
- Publication
- Nov 27, 2019
Fundamental Limits to the Electrochemical Impedance Stability of Dielectric Elastomers in Bioelectronics
Le Floch, et al. Nano Letters, 2020, 20 (1), 224-233
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- Aug 21, 2019
Exploring the Mechanism of Hypochlorous Acid Decomposition in Aqueous Solutions
Busch, et al. Phys. Chem. Chem. Phys., 2019, 21, 19342
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- Aug 15, 2019
Low-temperature, high-growth-rate ALD of SiO2 using aminodisilane precursor
Nam, et al. Applied Surface Science, 2019, 485, 381-390
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- May 20, 2019
Using molecular simulation with high-temperature composites resins
Faiz Afzal, et al. International SAMPE Technical Conference, 2019, 2019-May, 1
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- Feb 7, 2019
Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters
Lionetti, et al. Inorg. Chem., 2019, 58(4), 2336-2345
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- 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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- 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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Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
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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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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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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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