COMPUTATIONAL CHEMISTRY · MACHINE-LEARNING

SIYUN KIM

Chemistry student / researcher interested in molecular dynamics, statistical mechanics, electronic structure, and scientific computing.

I'm in interested in "Reaction Prediction" in Chemistry, then I tried to research with Computation or Machine-learning based models

Electronic structure Machine-Learning for Chem Quantum Mechanics Molecular dynamics Statistical mechanics

A SMALL USEFUL THING

SN2 reaction playground

HO⁻ + CH₃Br → CH₃OH + Br⁻

OH⁻ is gathering courage. Drag the coordinate to inspect the approach.

backside attack · Walden inversion · concerted mechanism

“One of the principal objects of research in my department of knowledge is to find the point of view from which the subject appears in the greatest simplicity.”
— J. Willard Gibbs

Research / Projects

all projects →
2026 · ongoing

SN2 reaction-coordinate playground

A small interactive explainer for the classic backside-attack substitution reaction.

Canvas API · Reaction coordinates · Jekyll · JavaScript

Recent Notes

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Molecular Dynamics II — Cutoffs, Periodic Electrostatics, and Ewald Summation Molecular Dynamics I — From Newton's Equations to Ensembles