- Publication
- Feb 5, 2023
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation
Gyubong Kim, Computational Materials Science, 2023, 218, 111957
- Publication
- Feb 5, 2023
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation
Gyubong Kim, Computational Materials Science, 2022, 218(5), 111957
- Publication
- Feb 5, 2023
Molecular modeling and in vitro studies to assess solubility enhancement of nevirapine by solid dispersion technique
Monica Raghavendra Prasad Rao, et al. Journal of Molecular Structure, 2022, 1273, 134373
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- Jan 31, 2023
Ionic liquid as an effective green inhibitor for acid corrosion of aluminum composite: experimental and theoretical considerations
Namitha Kedimar, et al. Journal of Applied Electrochemistry, 2023
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- Jan 31, 2023
n-Type naphthalimide-indole derivative for electronic applications
Yogeesh MJP, et al. Journal of Materials Science: Materials in Electronics, 2023, 34, 334
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- Jan 31, 2023
Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery: A Molecular Modeling Approach
Alfredo Pereira, et al. Pharmaceutics, 2023, 15(2), 474
- Publication
- Jan 28, 2023
Effervescence-induced amorphous solid dispersions with improved drug solubility and dissolution
Muralidhar Pisay, et al. Pharmaceutical Development and Technology, 2023, 28(2), 176-189
- Publication
- Jan 26, 2023
Efficient pure blue hyperfluorescence devices utilizing quadrupolar donor-acceptor-donor type of thermally activated delayed fluorescence sensitizers
Hyuna Lee, et al. Nature Communications, 2023, 14, 419
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- Jan 22, 2023
Effect of External Pressure and Quantum State on the Local Magnetization of Germanium Layers: Ab Initio Calculation
Aleksei Vasilievich Goncharov, et al. Advanced Theory and Simulations, 2023, 6(3), 2200816
- Publication
- Jan 20, 2023
Optimal high-throughput virtual screening pipeline for efficient selection of redoxactive organic materials
Hyun-Myung Woo, et al. iScience, 2022
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- Jan 19, 2023
Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS)
Chandra Mouli R. Madhuranthakam, et al. Polymers, 2023, 15(2), 432
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- Jan 16, 2023
Native amine dehydrogenases cancatalyze the direct reduction ofcarbonyl compounds to alcohols inthe absence of ammonia
Fossey-Jouenne, et al. Frontiers in Catalysis, 2023
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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
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
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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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