- Publication
- May 3, 2022
Understanding the Effect of Functionalization on Loading Capacity and Release of Drug from Mesoporous Silica Nanoparticles: A Computationally Driven Study
Reema Narayan, et al. ACS Omega, 2022, 7(10), 8229-8245- Publication
- May 3, 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- Publication
- May 3, 2022
Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics
Hadi Abroshan, et al. Frontiers in Chemistry, 2022- Publication
- May 3, 2022
Exploring the Mechanism of Cr(VI) Catalyzed Hypochlorous Acid Decomposition
Michael Busch, et al. Chemistry Europe, 2022- Publication
- May 3, 2022
Atomistic molecular dynamics in PEO/PMMA blends having the significantly different glass transition temperatures
Junko Habasaki, The American Ceramic Society, 2022- Publication
- May 3, 2022
Molecular Dynamics Prediction Verified by Experimental Evaluation of the Solubility of Different Drugs in Poly(decalactone) for the Fabrication of Polymeric Nanoemulsions
Jasmin Pyrh’nen, et al. Advanced NanoBiomed Research, 2022- Publication
- May 2, 2022
Design of organic electronic materials with a goal-directed generative model powered by deep neural networks and high-throughput molecular simulations
H. Shaun Kwak, et al. Frontiers in Chemistry, 2022- Publication
- Jun 8, 2021
CN-substituted ortho-terphenyl core based high triplet energy bipolar host materials for stable and efficient blue TADF devices
Lee, et al. 2021- Publication
- Jun 8, 2021
Quenching-Resistant Solid-State Photoluminescence of Graphene Quantum Dots: Reduction of –? Stacking by Surface Functionalization with POSS, PEG, and HDA
Park, et al. 2021- Publication
- Apr 30, 2021
Thermal Atomic Layer Etching of Aluminum Oxide (Al2O3) Using Sequential Exposures of Niobium Pentafluoride (NbF5) and Carbon Tetrachloride (CCl4): A Combined Experimental and Density Functional Theory Study of the Etch Mechanism
Varun Sharma, et al. Chemistry of Materials, 2021, 33 (8), 2883-2893- Publication
- Apr 30, 2021
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
Gao, et al. J. Phys. Chem. A, 2021, 125(9), 1827-1836- Publication
- Apr 30, 2021
A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
Zhang, et al. Sci Rep, 2021, 11, 4089
Latest insights from Extrapolations blog
Blog
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.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources