Algorithm Development

Machine Learning for Diffusion Rate Prediction


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Modeling of Organic Semiconductor Systems


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Physical Analytics pipeLine (PAL)


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Simple Molecular Reactive Force Field (SMRFF)


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Simple Molecular Reactive Force Field (SMRFF) is an easy-to-parameterize reactive force field, coupled with OPLS for non-interacting organics. Combines a Tersoff Potential for short range reactive force field with a Lennard Jones and Coulomb Potential for long range reactive force field, made compatible with trigonometric smoothing between the two. Pair interactions are accounted for using non-interacting OPLS.

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