Ajou University · School of Frontier Sciences / Department of Chemistry
Multiscale Molecular Computational Chemistry Lab
Multiscale physical chemistry of solutions and nanomaterials through machine learning and computational simulation
Multiscale
Molecular dynamics, machine learning force fields, coarse-grained simulation, and first-principles calculations applied to soft matter and solution chemistry.
Mesoscale Simulation
Coarse-graining simplifies chemical detail to reduce computational cost, enabling the study of nanomaterials at larger and longer scales than other methods
Learn moreAll-Atom Molecular Dynamics
Retaining full atomic resolution without electronic structure calculations, this method describes interactions at the atomic level to capture both static distributions and dynamic properties of atoms and molecules
Learn moreMachine Learning Force Fields
Machine learning force fields achieve quantum-level accuracy at near-classical MD speed, tackling problems that were previously inaccessible with conventional force fields
Learn moreFirst-Principles Calculations (DFT)
Rigorously computing electronic structure at the quantum-mechanical level to obtain properties such as band gaps, and to determine interatomic interactions and molecular geometries with the highest fidelity
Learn moreRecent Publications
Selected recent work from our group.
Self-assembly of architected macromolecules: Bridging a gap between experiments and simulations
Ji Woong Yu, Changsu Yoo, Suchan Cho, Myungeun Seo*, YongJoo Kim* (First author)
Two-Regime Conformation of Grafted Polymer on Nanoparticle Determines Symmetry of Nanoparticle Self-Assembly
Ji Woong Yu, Hongseok Yun*, Won Bo Lee*, YongJoo Kim* (First author)
Spatiotemporal characterization of water diffusion anomalies in saline solutions using machine learning force field
Ji Woong Yu, Sebin Kim, Jae Hyun Ryu, Won Bo Lee*, Tae Jun Yoon* (First author)
Lab News
Latest updates from Yu Lab.
Recruiting Undergraduate Researchers
We are recruiting undergraduate researchers with backgrounds in chemistry, physics, computer science, or artificial intelligence who are interested in computational chemistry.
Yu Lab Launches at Ajou University
The Multiscale Molecular Computational Chemistry Lab has been established in the School of Frontier Sciences and the Department of Chemistry at Ajou University.