- Publication
- Oct 17, 2022
Antiskin Aging Effects of Indole Alkaloid N-Glycoside from Ginkgo Fruit (Ginkgo biloba fruit) on TNF-‘-Exposed Human Dermal Fibroblasts
Yea Jung Choi, et al. Journal of Agricultural and Food Chemistry, 2022, 70(42), 13651-13660
- Publication
- Oct 14, 2022
Inducing Singlet Fission in Perylene Thin Films by Molecular Contortion
Shantao Sun, et al. The Journal of Physical Chemistry A, 2022, 126(42), 7559-7565
- Publication
- Oct 12, 2022
Dense Local Triplet States and Steric Shielding of a Multi-Resonance TADF Emitter Enable High-Performance Deep-Blue OLEDs
Hyung-Jin Cheon, et al. Advanced Materials, 2022, 34(50), 2207416
- Publication
- Oct 7, 2022
A New Luminescent Ordered Liquid Crystalline Molecules with a 3-Cyano-2-pyridone Core Unit
Deepak Devadiga, et al. Soft Matter, 2022, 18(43)
- Publication
- Sep 15, 2022
Structural basis for strychnine activation of human bitter taste receptor TAS2R46
Weixiu Xu, et al. Science, 2022, 377(6612), 1298-1304
- Publication
- Sep 2, 2022
Enhancing Horizontal Ratio of Transition Dipole Moment in Homoleptic Ir Complexes for High Outcoupling Efficiency of Organic Light-Emitting Diodes
Jae-Min Kim, et al. Advanced Science, 2022, 9(31), 2203903
- Publication
- Sep 2, 2022
Design of Molecules with Low Hole and Electron Reorganization Energy Using DFT Calculations and Bayesian Optimization
Tatsuhito Ando, et al. The Journal of Physical Chemistry A, 2022, 126(36), 6336-6347
- Publication
- Sep 1, 2022
The positional effect of arylamines on pyrene core in a blue fluorescent dopant significantly affecting the performance of organic light emitting diodes
Yunho Ahn, et al. Dyes and Pigments, 2022, 205, 110505
- Publication
- Aug 30, 2022
Universal Cure-Induced Shrinkage Model Applied to an Epoxy Amine as a Method to Optimize Composite Processing Time, Shrinkage, and Residual Stress
Masihullah Jabarulla Khan, et al. Industrial & Engineering Chemistry Research, 2022, 61(36), 13364-13374
- Publication
- Aug 30, 2022
Schiff base as n-type semiconductor: synthesis, characterization, and diode features
Sneha Kagatikar, et al. Chemical Papers, 2022
- Publication
- Aug 27, 2022
Boronic Acid-Based n-Type Semiconductor for Electronic Device Application
Sneha Kagatikar, et al. Journal of Electronic Materials, 2022
- Publication
- Aug 19, 2022
Dissolution Behavior of Weakly Basic Pharmaceuticals from Amorphous Dispersions Stabilized by a Poly(dimethylaminoethyl Methacrylate) Copolymer
Derek S. Frank, et al. Molecular Pharmaceutics, 2022, 19(9), 3304-3313
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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- 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
This talk will showcase how Schrödinger’s integrated materials science platform enables massive parallel screening and de novo design campaigns across diverse applications.
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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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Latest insights from Extrapolations blog
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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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