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How to Adopt the Next-Generation of Materials Screening for Catalysis Discovery: In Silico Design at the Enterprise Scale
Catalysts facilitate the creation of almost all synthetic materials we interact with every day. New materials require...
Driving the Development of Bio-Based Polymers with Molecular Simulation
Renewable sources have become a valuable asset to industries, driven by the desire for bio-based polymers in consumer...
How Digital Molecular Simulations will Drive the Next Generation of Innovation in Reformulation and Sustainability of Consumer-Packaged Goods
Molecular modeling has historically been viewed as a research tool with little connection back to commercial products...
High Throughput in silico Reaction Screening with Reaction Workflow
Systematic computational evaluation of steric and electronic contributions provides an unprecedented fundamental...
Complex Formulations and Solutions
Complex and evolving structures, often in fluid states, play a crucial role in many industrial processes and commercial...
Computer-aided Formulation Development for Small-molecule Drugs
With the accelerating pace of drug discovery, fast and efficient ways to both pre-formulate and formulate new drugs...
Computer-aided Formulation Development for Biologics
Biologic drugs were about 30% of the new drugs approved by the FDA in 2018 and 2019. Proteins were the majority of...
Surfactant Chemistry Development for Consumer Packaged Goods Enhanced by Atomic Scale Simulation
Surfactants play a key role in formulations from emulsifiers in candy bars to home detergents. The design of new...
Leveraging a Molecular Modeling Platform to Drive Innovation in Flavors and Ingredients Research for the Food and Beverage Industry
As trends in the food and beverage industry continue to change, the demand for new and innovative products is...
Combining High-throughput Atomic Scale Simulation and Deep Reinforcement Learning in the Discovery of Novel OLED Materials with Targeted Optoelectronic Properties
Hole-transporting materials (HTM) are a critical class of organic semiconductors, required for the fabrication of a...
Enumeration as a Computational Strategy for Automating the Design of CVD and ALD Precursors
The success of chemical-based deposition and etch depends primarily on the choice of gas-phase chemicals. For atomic...
Computational Modeling of Rechargeable Li-Air Battery Materials
Demand for better electric vehicles motivates the search for lower cost, higher capacity rechargeable batteries. The...
Modelling Stability and Degradation for Pharmacological Applications
• Modelling chemical stability • Solubility • Glass transition
Design of Materials for Energy Applications Based on Transport Properties: Batteries and Thermoelectrics
Design of new functional materials relying on transport phenomena is complicated by the highly nonlinear sensitivity of...
Multiscale Modeling of Polymers: Leveraging Reaction Kinetics for Structure Morphology and Property Prediction
Quantum mechanics (QM) simulation has become a reliable tool for the prediction of structures, chemical mechanisms, and...
Data-Centric Informatics Platform for Next Generation of Discovery and Innovation in Materials Science
The exponential growth of data, both from experiments and scientific simulation, together with the resounding success...
Modelling the Chemistry of Atomic Layer Deposition
The Schrödinger Materials Science Suite offers computational tools specifically tailored to studying the gas-surface...
Simulation Capabilities to Enable Innovation in Major Polymer Industries
Industries from transportation to consumer care products to medical equipment rely on polymers and complex mixtures to...
Schrödinger Materials Science Technology for Organic Electronics
Recent advances in computational materials science have made it possible to apply computer-aided evaluation and...
Modelling Energy Storage Materials
Safer, cheaper and more effective batteries, fuel cells and supercapacitors is a critical part of societal ecological...
Surprises on Potential Energy Surfaces: Tricks for Modeling Chemical Reactivity
Seemingly simple organic reactions, such as nucleophilic attacks, condensations, or cyclizations turn out to be not so...
Fast Excited State Calculations with Jaguar's Pseudospectral TDDFT
Time dependent density functional theory (TDDFT) serves as a good compromise between computational cost and accuracy in...
Modelling the Chemistry of Atomic Layer Deposition
Schrödinger's Materials Science Platform offers computational tools specifically tailored to studying the gas-surface...
Bringing Adhesive Polymer Understanding and Design to Atom-level with Computational Chemistry
Polymer materials form the backbone of major adhesives, sealants, and coatings. Computational material techniques such...