- Publication
- Dec 4, 2016
Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide
An, et al. Physical Review Letters, 2014, 113
- Publication
- Nov 10, 2016
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Bochevarov, et al. J. Chem. Theory Comput., 2016, 12 (12), 6001-6019
- Publication
- Nov 1, 2016
Investigation of Boron Modified Graphene Nanostructures; Optoelectronic Properties of Graphene Nanoparticles and Transport Properties of Graphene Nanosheets
Armakovi’, et al. Journal of Physics and Chemistry of Solids, 2016, 98, 156
- Publication
- Oct 16, 2016
Determination of Reactive Properties of 1-butyl-3-methylimidazolium Taurate Ionic Liquid Employing DFT Calculations
Armakovi’, et al. Journal of Molecular Liquids, 2016, 222, 796
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- Sep 28, 2016
Design of Heteroleptic Ir Complexes with Horizontal Emitting Dipoles for Highly Efficient Organic Light-Emitting Diodes with an External Quantum Efficiency of 38%
Kim, et al. Chem. Mater., 2016, 28(20), 7505-7510
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- Sep 25, 2016
Synthesis and Characterization of Phosphorescent Cyclometalated Ir and Pt Heteroleptic Complexes Using Cyclophane-based Chelates
Batagoda, et al. Polyhedron, 2016, 116, 182-188
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- Sep 24, 2016
Role of Interfacial Aluminum Silicate and Silicon as Barrier Layers for Atomic Layer Deposition of Al2O3 Films on Chemically Cleaned InP (100) Surfaces
Cabrera, et al. Journal of Physical Chemistry, 2014, 118(50), 29164
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- Aug 30, 2016
Computational Chemistry Modeling and Design of Photoswitchable Alignment Materials for Optically Addressable Liquid Crystal Devices
Marshall, et al. Proceedings of SPIE 9565, Liquid Crystals XIX, 2015, 143, 150-161
- Publication
- Aug 15, 2016
Selectivity for HCO2- over H2 in the Electrochemical Catalytic Reduction of CO2 by (POCOP)IrH2
Johnson, et al. ACS Catalysis, 2016, 6, 6362-6371
- Publication
- Jul 1, 2016
FT-IR, FT-Raman and NMR Characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and Investigation of its Reactive and Optoelectronic Properties by Molecular Dynamics Simulations and DFT Calculations
Menon, et al. Journal of Molecular Structure, 2016, 1127, 124
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- Jun 15, 2016
Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules
Cao, et al. J Comput Chem., 2016, 37, 1425-1441
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- May 31, 2016
Quantum Mechanical Simulation for the Analysis, Optimization and Accelerated Development of Precursors and Processes for Atomic Layer Deposition (ALD)
Mustard, et al. Journal of the Korean Ceramic Society, 2016, 53(3), 317
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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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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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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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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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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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