- Publication
- Aug 30, 2023
Accelerating next-generation display materials development with a smart digital chemistry platform
Winget, et al. OLED Physics, 2023, 54(1), 818-821
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- Aug 29, 2023
On the orientation mechanism of nonpolar dyes in light-emitting guest–host systems
Nguyen, et al. Chemistry of Materials, 2023, 35(17), 7333–7343
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- Aug 29, 2023
Probabilistic approach to low strain rate atomistic simulations of ultimate tensile strength of polymer crystals
Cobeña-Reyes, et al. J. Chem. Theory Comput., 2023, 19(18), 6326–6331
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- Aug 25, 2023
Theoretical Analysis of OLED Performances of Some Aromatic Nitrogen-Containing Ligands
Mustafa EL’K, Structural Chemistry, 2021, Preprint
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- Aug 21, 2023
Isotropic atomic layer etching of GaN using SF6 plasma and Al(CH3)3
Chittock, et al. J. Appl. Phys., 2023, 134, 075302
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- Aug 21, 2023
Structure and energetics of hydroxyl-terminated polybutadiene via density functional theory
Buszek, et al. Propellants, Explosives, Pyrotechnics, 2023, 48(9), e202300123
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- Aug 19, 2023
Antimicrobial FiteBac® K21 promotes antimicrobial Potency andwound healing
Bapat, et al. Heliyon, 2023, 9, 2405-8440
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- Aug 17, 2023
Intramolecular Cyclization of Alkynylheteroaromatic Substrates Bearing a Tethered Cyano Group: A Strategy for Accessing Fused Pyridoheterocycles
Kraemer, et al. The Journal of Organic Chemistry, 2023, 88(17), 12716–12726
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- Aug 17, 2023
Organic light-emitting diode behaviors of some synthesized platinum(II)-based complexes
Üngördü, et al. Quantum Chemistry, 2023, 123(21), e27208
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- Aug 11, 2023
Benzene Tetraamide: A covalent supramolecular dual motif in dynamic covalent polymer networks
Zhang, et al. Macromolecules, 2023, 56(16), 6452–6460
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- Aug 7, 2023
Spectroscopic studies, antimicrobial activity, and computational investigations of hydrazone ligands endowed metal chelates
Arora, et al. Applied Organometallic Chemistry, 2023, 37(9), e7209
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- Aug 7, 2023
Structural investigation, quantum chemical calculation, energy framework analysis and MIC studies of silver and cobalt complexes of 4-amino-N-(4, 6-dimethyl-2 pyrimidinyl) benzenesulfonamide in presence of secondary ligand
Socha, et al. Inorganic Chemistry Communications, 2023, 154, 110936
Webinars
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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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Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
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- Feb 26, 2025
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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Getting Going with Materials Science Maestro Video Series
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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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