- Publication
- Dec 4, 2016
Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide
An, et al. Physical Review Letters, 2014, 113
- Publication
- Nov 10, 2016
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Bochevarov, et al. J. Chem. Theory Comput., 2016, 12 (12), 6001-6019
- Publication
- Nov 1, 2016
Investigation of Boron Modified Graphene Nanostructures; Optoelectronic Properties of Graphene Nanoparticles and Transport Properties of Graphene Nanosheets
Armakovi’, et al. Journal of Physics and Chemistry of Solids, 2016, 98, 156
- Publication
- Oct 16, 2016
Determination of Reactive Properties of 1-butyl-3-methylimidazolium Taurate Ionic Liquid Employing DFT Calculations
Armakovi’, et al. Journal of Molecular Liquids, 2016, 222, 796
- Publication
- Sep 28, 2016
Design of Heteroleptic Ir Complexes with Horizontal Emitting Dipoles for Highly Efficient Organic Light-Emitting Diodes with an External Quantum Efficiency of 38%
Kim, et al. Chem. Mater., 2016, 28(20), 7505-7510
- Publication
- Sep 25, 2016
Synthesis and Characterization of Phosphorescent Cyclometalated Ir and Pt Heteroleptic Complexes Using Cyclophane-based Chelates
Batagoda, et al. Polyhedron, 2016, 116, 182-188
- Publication
- Sep 24, 2016
Role of Interfacial Aluminum Silicate and Silicon as Barrier Layers for Atomic Layer Deposition of Al2O3 Films on Chemically Cleaned InP (100) Surfaces
Cabrera, et al. Journal of Physical Chemistry, 2014, 118(50), 29164
- Publication
- Aug 30, 2016
Computational Chemistry Modeling and Design of Photoswitchable Alignment Materials for Optically Addressable Liquid Crystal Devices
Marshall, et al. Proceedings of SPIE 9565, Liquid Crystals XIX, 2015, 143, 150-161
- Publication
- Aug 15, 2016
Selectivity for HCO2- over H2 in the Electrochemical Catalytic Reduction of CO2 by (POCOP)IrH2
Johnson, et al. ACS Catalysis, 2016, 6, 6362-6371
- Publication
- Jul 1, 2016
FT-IR, FT-Raman and NMR Characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and Investigation of its Reactive and Optoelectronic Properties by Molecular Dynamics Simulations and DFT Calculations
Menon, et al. Journal of Molecular Structure, 2016, 1127, 124
- Publication
- Jun 15, 2016
Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules
Cao, et al. J Comput Chem., 2016, 37, 1425-1441
- Publication
- May 31, 2016
Quantum Mechanical Simulation for the Analysis, Optimization and Accelerated Development of Precursors and Processes for Atomic Layer Deposition (ALD)
Mustard, et al. Journal of the Korean Ceramic Society, 2016, 53(3), 317
Events
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Life Science
- Apr 21, 2026
The unified antibody workbench: Optimizing antibody candidate selection through centralized team collaboration
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Life Science
- Apr 21st-23rd, 2026
CPHI Japan 出展 @東京ビッグサイト
創薬課題を短期間・高精度で解決する受託解析― 計算化学の力で創薬のスピードと成功率を飛躍的に向上 ― 小間番号：1E-30 出展カテゴリー：アウトソーシング
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- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
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Materials Science
- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
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Materials Science
- May 7, 2026
Accessible and automated computational catalyst discovery and reactivity optimization
In this webinar, we will demonstrate how an end-user physics–AI platform removes barriers to entry, making this process accessible to both experts and non-experts while enabling seamless scalability.
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Materials Science
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Fast, accurate, and tunable: Advancing battery materials innovation with Schrödinger’s Machine Learning Force Fields
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Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
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Calculate structural properties for a lipid membrane over the selected frames of a trajectory.
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View plots of the structural properties of a lipid over the course of a molecular dynamics trajectory, generated using the Membrane Analysis panel.
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An introduction to Materials Science Maestro, covering basic navigation, an intro to building models and several of the key functionalities of the graphical user interface.
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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.
Training Videos
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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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Materials Science
Schrödinger’s Materials Science Builder Series: Single Complex Builder
The video demonstrates how to use the Single Complex Builder panel within Schrödinger’s Materials Science Suite to build organometallic complexes.
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Materials Science
Schrödinger’s Materials Science Builder Series: Enumerate Adsorbates
The video demonstrates how to use the Enumerate Adsorbates panel within Schrödinger’s Materials Science Suite to build adsorbate structures for when a gas-phase molecule adsorbs on a solid substrate.
Publications
- Publication
- Jan 20, 2026
Quantum-Enhanced Neural Exchange-Correlation Functionals
Sokolov, et al. Physical Review A, 2026, 113, 012427
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- Jan 8, 2026
Molecular Dynamics Insights into Ibuprofen Nanocrystal Dissolution Put in the Context of Classical Nucleation Theory
Skrdla, et al. Molecular Pharmaceutics, 2026, 23(2), 1089-1100
- Publication
- Jan 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278
Case Studies
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Materials Science
- Jul 11, 2025
Advancing sustainable food processing through integrated experimental and molecular simulation approaches
Scientists from Schrödinger and UMass carried out comprehensive studies experimentally and computationally to investigate the key properties and extrusion performance of zein-formulated meat alternatives.
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Life Science
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Coarse Grained Mapping
Get an overview of the Coarse Grained Mapping panel for mapping all-atom structures to coarse grained models.
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.
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.
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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.
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