Welcome to Theoretical/Computational Chemistry Group for ESP @ UNIST!
We aim to develop a novel method to describe excited state phenomena of molecules and materials, and we will apply it to design of multi-functional futuristic devices. For more details, please see Research Interests on the left, and Representative Publications below.
Representative Publications
[1] S.K. Min, F. Agostini, E. K. U. Gross, “Coupled-trajectory quantum-classical approach to electronic decoherence in nonadiabatic processes”, Phys. Rev. Lett. 2015, 115, 073001.
[2] S. K. Min, F. Agostini, I. Tavernelli, E. K. U. Gross, “Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence”, J. Phys. Chem. Lett. 2017, 8, 3048-3055.
[3] J.-K. Ha, I. S. Lee, S. K. Min, “Surface Hopping Dynamics beyond Nonadiabatic Couplings for Quantum Coherence”, J. Phys. Chem. Lett. 2018, 9, 1097-1104.
[4] J.-K. Ha, K. Kim, S. K. Min, “Machine Learning-Assisted Excited State Molecular Dynamics with State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach”, J. Chem. Theory Comput. 2021, 17, 694-702.
[5] D. Han, J.-K. Ha, S. K. Min, “Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics based on Exact Factorization”, J. Chem. Theory Computat. 2023, 19, 2186-2197.
[6] D. Han, J. H. Lee, S. K. Min, “Orbital-Based Correlated Electron-Nuclear Dynamics for Extended Systems with Exact Factorization”, J. Chem. Theory Computat., 2025, 21, 11415-11426.
[7] I. S. Lee, J.-K. Ha, D. Han, T. I. Kim, S. W. Moon, S. K. Min, “PyUNIxMD: A Python-Based Excited State Molecular Dynamics Package”, J. Comput. Chem. 2021, 42, 1755-1766.
[8] I. S. Lee, S. K. Min, “A Generalized Formulation of Density Functional Tight Binding-Based Restricted Ensemble Kohn-Sham Method with Onsite Correction to Long-Range Correction”, J. Chem. Theory Computat. 2022, 18, 3391-3409.
[9] I. S. Lee, M. Filatov, S. K. Min, “Dynamics of a light-driven molecular rotary motor in an optical cavity”, Nat. Commun. 2025, 16, 4554.
[10] J. Nam, S. Kim, E. Jin, S. Lee, H. J. Cho, S. K. Min, W. Choe, “Zeolitic Imidazolate Frameworks as Solid-State Nanomachines”, Angew. Chem. Int. Ed. 2024, e202404061.