Resources

• Apr 8, 2021

Accelerating innovation for polymeric materials with molecular modeling

In this webinar, we review how molecular modeling has become a practical and important tool for polymer research engineers and scientists to have in their toolbox.

• Oct 29, 2020

Modeling and Characterization of Recyclable Telechelic 1,3-Enchained Oligocyclobutanes: Density Functional Theory, Transition State Theory, and Molecular Dynamics Simulations

In this webinar, we present how density functional and transition state theory calculations of the proposed reaction mechanism explain the observed stereocontrol and thermoneutrality of the reversible reaction.

• Oct 29, 2020

Panel discussion: Materials design at scale

• Oct 29, 2020

Materials design in electronics industry: Application of materials informatics and cloud computing environment to the design of organic carrier transport materials

In this webinar, results of our trials to introduce such progresses to the materials design in electronic industry will be presented for the case of the design of organic carrier transport materials such as heteroacenes.

• Oct 27, 2020

Molecular dynamics to understand the origin of the preferred orientation of phosphorescent dyes in OLEDs

In this webinar, learn why emitting dipole orientation (EDO) is an important issue of emitting materials in organic light-emitting diodes for an increase of outcoupling efficiency of light.

• Oct 27, 2020

Molecular modeling of polycyanurates to predict thermophysical properties

In this webinar, learn how polycyanurates have enjoyed use in high-performance applications in aerospace as the resin component for high-temperature composites.

• Aug 10, 2020

Surfactant chemistry development for consumer packaged goods enhanced by atomic scale simulation

In this webinar, we present case studies on how physic-based chemical simulation in the Schrödinger Materials Science Suite can be used to help predict and rationalize performance determining properties of surfactants for the CPG market applications.

• Aug 6, 2020

Learning to Taste: Application of Deep Learning to Predict the Sweetness of Small Organic Molecules

In this webinar, we demonstrate that these advanced machine learning models are highly efficient in classifying the molecules as bitter/sweet.

• Aug 6, 2020

Perspectives in Computational Materials Design: Progress and Prospects

In this webinar, we present new strategies for multiparadigm simulations of nanoscale materials with applications to electrocatalysis, Li batteries, micelle formation, and ductile boron carbide.

• Jul 8, 2020

Enumeration as a Computational Strategy for Automating the Design of CVD and ALD Precursors

In this webinar, we present the success of chemical-based deposition and etch depends primarily on the choice of gas-phase chemicals.

• May 20, 2020

Automated High-throughput In Silico Reaction Screening for Design and Discovery of Enhanced Reactivity and Tailored Chemo-, Regio-, and Stereo-selectivity

In this webinar, learn how first-principles simulation has become a reliable tool for the prediction of structures, chemical mechanisms, and reaction energetics for the fundamental steps in catalysis.

• May 14, 2020

Efficient and Accurate Modeling of Thermosets via a Synergistic Combination of Quantum Mechanics and Molecular Dynamics Simulations

In this webinar, we demonstrate that a synergistic combination of QM and MD simulation enables the generation of realistic thermoset polymer morphologies and reliable prediction of their properties.