- Publication
- Jan 17, 2022
Carbene-Metal Complexes As Molecular Scaffolds for Construction of through-Space Thermally Activated Delayed Fluorescence Emitters
Armands Ruduss, et al. Inorg Chem, 2022, 61(4), 2174-2185
- Publication
- Jan 16, 2022
Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics
Hadi Abroshan, et al. Frontiers in Chemistry, 2022
- Publication
- Jan 16, 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
- Jan 11, 2022
Atomistic molecular dynamics in PEO/PMMA blends having the significantly different glass transition temperatures
Junko Habasaki, The American Ceramic Society, 2022
- Publication
- Jan 1, 2022
Theoretical predictions of nonlinear optical characteristics of Y-type chromophores with quinoxaline moieties in a bridge
Alina I. Levitskay, et al. Computational and Theoretical Chemistry, 2022, 1207, 113535
- Publication
- Jan 1, 2022
Comparative evaluation of ibuprofen co-crystals prepared by solvent evaporation and hot melt extrusion technology
Sharvari M. Kshirsagar, et al. JDDST, 2022, 67
- Publication
- Dec 29, 2021
Design and Synthesis of Novel Oxime Ester Photoinitiators Augmented by Automated Machine Learning
Won Jung Lee, et al. Chemistry of Materials, 2022, 34(1), 116-127
- Publication
- Dec 24, 2021
Template-free reaction networks enable predictive and automated analysis of complex electrochemical reaction cascades
Daniel Barter, et al. ChemRxiv, 2021, Preprint
- Publication
- Dec 23, 2021
Experimental Investigations of AlMg3 Components with Polyurethane and Graphene Oxide Nanosheets Composite Coatings, after Accelerated UV-Aging
Alin Constantin Murariu, et al. MDPI, 2022, 27(1)
- Publication
- Dec 22, 2021
Understanding the Effects of Interfacial Lithium Ion Concentration on Lithium Metal Anode
Jimin Park, et al. Advanced Science, 2021, 9(6)
- Publication
- Dec 21, 2021
Optical Configuration Effect on the Structure and Reactivity of Diastereomers Revealed by Spin Effects and Molecular Dynamics Calculations
Aleksandra A Ageeva, et al. Int J Mol Sci, 2021, 23(1), 38
- Publication
- Dec 16, 2021
Achieving High Efficiency and Pure Blue Color in Hyperfluorescence Organic Light Emitting Diodes using Organo-Boron Based Emitters
Kenkera Naveen, et al. Advanced Functional Materials, 2021, 32(12), 2110356
Webinars
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Materials Science
- 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
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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Materials Science Documentation
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Disordered System Building and Molecular Dynamics Multistage Workflows
Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate model systems.
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Introduction to Geometry Optimizations, Functionals and Basis Sets
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
A free video series introducing the basics of using Materials Science Maestro.
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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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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.
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