Publications

Efficient Reverse Intersystem Crossing Process Exploiting Non-Bonding States in Inverted Singlet-Triplet Gap System, Kim, H.; Min, S.K., Phys. Chem. Chem. Phys., 27, 8267-8274, 2025.
Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach, Moon, S.W.; Willow, S.; Park, T.; Min, S.K.; Myung, C.W., J. Chem. Theory Comput., 21, 1521–1529, 2025.
Achieving precise control over the molecular periphery of dibenzoixenes through modular synthesis, Shin, S.; Kim, H.; Ha, J.H.; Eun, K.Y.; Kim, J.; Kim, Y.; Choe, W.; Kang, S.J.; Min, S.K.; Bielawski, C.W.; Park, Y.S., Eur. J. Chem., https://doi.org/10.1002/chem.202404189, 2024.
Oxygen-confined photooxidation represents a novel form of oxidative protein damage, Kim, S.; Kim, E.;, Park, M.; Kim, S.H.; Kim, B.-G.; Na, S.; Sadongo, V.W.; Wijesinghe, W.C.B.; Eom, Y.-G.; Yoon, G.; Jeong, H.; Lee, C.; Myung, K.; Kim, C.U.; Choi, J.-M.; Min, S.K.; Kwon, T.-H.; Min, D., Nat. Comm., 15, 10873, 2024.
Sparse Gaussian Process Based Machine Learning First Principles Potential for Materials Simulations: Application to Batteries, Solar Cells, Catalysts, and Macromolecular Systems, Willow, S. Y.; Hajibabaei1, A.; Ha, M.; Yang, D.C.M.; Myung, C.W.; Min, S.K.; Lee, G.; Kim, K.S., Chem. Phys. Rev., 5, 041307, 2024.
Pressure enabled organic reactions via confinement between layers of 2D materials, Yoon, S.I.; Park, H.; Lee, Y.; Guo, C.; Kim. Y.J.; Lee, J.S.; Son, S.; Choe, M.; Han, D.; Kwon, K., Lee, J.; Ma, K.Y.; Ghassami, A.; Moon. S.W.; Park, S.-Y.; Kang, B.K.; Kim, Y.-J.; Koo, S.; Genco, A.; Sim, J.; Tartakovskii, A.I.; Duan, Y.; Feng, D.; Ahn, S.; Sunmin, Ryu, S.; Kim, J.-Y.; Yang, W.S.; Chhowalla, M.; Park, Y.S.; Min, S.K.; Lee, Z.; Shin, H.S., Science Adv., 10, eadp9804, 2024.
Implications of the Edge States for the Band Structure of Armchair Graphene Nanoribbons, Filatov, M.; Pomogaeva, A.; Min, S.K., Carbon Lett., 35, 767–779, 2025 (published in 2024 on-line).
Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor, Filatov, M.; Paolino, M.; Kaliakin, D.; Olivucci, M.; Kraka, E.; Min, S.K., Comm. Phys., 7, 219, 2024.
Zeolitic Imidazolate Frameworks as Solid-State Nanomachines, Nam, J.; Kim, S.; Jin, E.; Lee, S.; Cho, H.J.; Min, S.K.; Choe, W., Angew. Chem. Int. Ed., e202404061, 2024.
Formulation of Transition Dipole Gradients for Non-Adiabatic Dynamics with Polaritonic States, Lee, I.S.; Filatov, M.; Min, S.K., J. Chem. Phys., 160, 154103, 2024.
Unveiling the Energy Transfer Mechanisms in Nanographene-incorporated Metal-Organic Frameworks, Lee, J; Hwang, E.; Kim, T.I.; Jin, E.; Cho, E.; Park, Y.S.; Min, S.K.; Kwon, T.-H.; Choe, W., ACS Materials Lett., 6, 1151-1159, 2024.
Gaussian Process Regression-Based Near-Infrared D-Luciferin Analogue Design Using Mutation-Controlled Graph-Based Genetic Algorithm, Moon, S.W.; Min, S.K., J. Chem. Info. Model., 64, 5, 1522-1532, 2024.
Extension of Molecules with an Inverted Singlet–Triplet Gap with Conjugated Branches to Alter the Oscillator Strength, Kim, H.; Scholes, G.D.; Min, S.K., Phys. Chem. Chem. Phys., 26, 5508-5516, 2024
Multivariate Metal–Organic Frameworks, Ranging from a Homo-geneous, Uniform Distribution to Heterogeneous 1D, 2D, and 3D Distributions of Mixed Building Blocks, Seong, J.; Jeong, S.; Moon, S.W.; Lee, S.; Lim, J.; Sharma, A.; Won, S.; Baek, S.B.; Min, S.K.; Lah, M.S., Chem. Mater., 36, 925-936, 2024
Origamic Metal-Organic Framework toward Mechanical Metamaterial, Jin, E.; Lee, I.S.; Yang, D.C.M.; Moon, D.; Nam, J.; Kang, E.; Lee, J.; Noh, H.-J.; Min, S.K.; Choe, W., Nat. Comm., 14, 7938, 2023
Symmetry-Mismatched SBU Transformation in MOFs: Postsynthetic Metal Exchange from Zn to Fe and Its Effects on Gas Adsorption and Dye Selectivity, Han, S.; Kim, D.; Lee, S.; Choi, H.; Moon, S.W.; Sharma, A.; Seong, J.; Lim, J.; Jeong, S.; Baek, S.B.; Kim, Y.; Kim, C.S.; Min, S.K.; Lah, M.S., ACS Appl. Mater. Interfaces, 15, 48406–48415, 2023
Real-Space and Real-Time Propagation for Correlated Electron–Nuclear Dynamics Based on Exact Factorization, Han, D.; Ha, J.-K.; Min, S.K., J. Chem. Theory Comput., 19, 2186-2197, 2023
Calculation of Exciton Couplings Based on Density Functional Tight-Binding Coupled to State-Interaction State-Averaged Ensemble-Referenced Kohn-Sham Approach, Kim, T.I.; Lee, I.S.; Kim, H.; Min, S.K. J. Chem. Phys., 158, 044106, 2023
Silver Sulfide Nanocrystals as a Biocompatible and Full-Spectrum Photocatalyst for Efficient Light-Driven Polymerization under Aqueous and Ambient Conditions, Yu, C.; Song, J.; Kim, T.I.; Lee, Y.; Kwon, C.; Kim, J.; Park, J.; Choi, J.; Doh, J.; Min, S.K.; Cho, S.; Kwon, M.S., ACS Catal., 13, 665-680, 2023
Atomic transistors based on seamless lateral metal-semiconductor junctions with a sub-1-nm transfer length, Song, S.; Yoon, A.; Ha, J.-K.; Yang, J. Jang, S.; Leblanc, C.; Wang, J.; Sim, Y.; Jariwala, D.; Min, S.K.; Lee, Z.; Kwon, S.-Y., Nat. Comm., 13, 4916, 2022.
Generalized Formulation of Density Functional Tight Binding-Based Restricted Ensemble Kohn-Sham Method with Onsite Correction to Long-Range Correction, Lee, I.S.; Min, S.K., J. Chem. Theory Comput., 18, 3391-3409, 2022
Independent Trajectory Mixed Quantum-Classical Approaches Based on the Exact Factorization, Ha, J.K.; Min, S.K., J. Chem. Phys., 156, 174109, 2022.
Singlet Oxygen Generation from Polyaminoglycerol by Spin-Flip-Based Electron Transfer, Nam, J.S.; Hong, Y.; Kim, T.I.; Lee, C.G.; Lee, C.; Roh, D.-H.; Lee, I.S.; Kweon, S.; Ahn, G.; Min, S.K.; Kim, B.-S.; Kwon, T.-H., JACS Au, 2, 933-942, 2022
Spatial Distribution Modulation of Mixed Building Blocks in Metal−Organic Frameworks, Jeong, S.; Seong, J; Moon, S.W.; Lim, J; Baek, S.B.; Min, S.K.; Lah, M.S., Nat. Comm., 11, 1027, 2022
Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package, Kim, T.I.; Ha, J.-K.; Min, S.K., Top. Cur. Chem., 380, 8, 2022
Proton affinity and gas phase basicity of diamondoid molecules: diamantane to C131H116, Camacho-Mojica, D.; Ha, J.-K.; Min, S.K.; Vianello, R.; Ruoff, R.S., Phys. Chem. Chem. Phys., 24, 3470-3477, 2022
Electrochemical Formation of a Covalent–Ionic Stage-1 Graphite Intercalation Compound with Trifluoroacetic Acid, Gurzęda, B.; Kim, T.I.; Arsakay, M.; Choe, M.; Lee, S.H.; Lee, Z.; Min, S.K.;, Ruoff, R.S., Chem. Mater., 23, 217-231, 2021
PyUNIxMD: A Python-based excited state molecular dynamics package, Lee, I.S.; Ha, J.-K.; Han, D.; Kim, T.I.; Moon, S.W.; Min, S.K., J. Comp. Chem. 42, 1755-1766, 2021
Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics, Vindel-Zandbergen, P.; Ibele, L.M.; Ha, J.-K.; Min, S.K.; Curchod, B.F.E.; Maitra, N.T., J. Chem. Theory Comput., 17, 3852-3862, 2021
pH-Responsive Amphiphilic Polyether Micelles with Superior Stability for Smart Drug Delivery, Son, I.;Lee, Y.; Baek, J.;Park, M.; Han, D.; Min, S.K.;Lee, D.; Kim, B.-S., Biomacromolecules, 22, 2043-2056, 2021
Machine Learning-Assisted Excited State Molecular Dynamics with the State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn–Sham Approach, Ha, J.-K.;Kim, K; Min, S.K., J. Chem. Theory Comput., 17, 694-702, 2021
Effect of Pt Crystal Surface on Hydrogenation of Monolayer h-BN and Its Conversion to Graphene, Kim, M.; Moon, S.W.; Kim, G.;Yoon, S.I.;Kim, K.;Min, S.K.;Shin, H.S., Chem. Mater., 32, 4584-4590, 2020
Self‐assembly of mitochondria‐targeted photosensitizer to increase photostability and photodynamic therapeutic efficacy in hypoxia, Jana, B.; Thomas, A.P.;Kim, S.;Lee, I.S., Choi, H.; Jin, S.;Park, S.A.; Min, S.K.;Kim, C.K.; Ryu, J.-H., Eur. J. Chem., 26, 10695-10701, 2020
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations, Lee, I.S., Min, S.K. et. al. as co-authors, J. Chem. Phys. 152, 124101, 2020
Tailorable Degradation of pH-Responsive All-Polyether Micelles: Unveiling the Role of Monomer Structure and Hydrophilic-Hydrophobic Balance, Hwang, E.; Kim, K; Lee, C.G.; Kwon, T.-H.; Lee, S.-H.; Min, S.K.; Kim, B.-S., Macromolecules, 52, 5884-5893, 2019
Metal-organic framework based on hinged cube tessellation as transformable mechanical metamaterial, Jin, E.; Lee, I.S.; Kim, D.; Lee, H.; Jang, W.-D.; Lah, M.S.; Min, S.K.; Choe, W., Sci. Adv., 5, eaav4119, 2019
Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach, Lee, I.S.;Filatov, M;Min, S.K., J. Chem. Theory Comput., 15, 3021-3032, 2019
Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors, Filatov, M; Paolino, M; Min, S.K.; C.H. Choi, Chem. Comm., 55, 5247-5250, 2019
Theoretical Modelling of the Dynamics of Primary Photoprocess of Cyclopropanone, Filatov, M, Min, S.K., Choi, C. H., Phys. Chem. Chem. Phys., 21, 2489-2498, 2018
Non-Adiabatic Dynamics of Ring Opening in Cyclohexa-1,3-diene described by an Ensemble Density Functional Theory Method, Filatov, M; Min, S.K.;Kim, K.S., Mol. Phys., 117, 1128-1141, 2018
Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound, Filatov, M; Min, S. K.; Kim, K. S., J. Phys. Chem. Lett., 9, 4995-5001, 2018
Direct Non-Adiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-Dieniminium Cation, Filatov, M; Min, S.K.;Kim, K.S., J. Chem. Theory Comput., 14, 4499-4512, 2018
Surface Hopping Dynamics beyond Nonadiabatic Couplings for Quantum Coherence, Ha, J.-K.; Lee, I.S.; Min, S.K., J. Phys. Chem. Lett., 9, 1097-1104, 2018
Adsorption of Carbon Tetrahalides on Coronene and Graphene, Ha, M.;Kim, D. Y.;Li, N.; Madridejos, J. M. L.; Park, I. K.;Youn, I. S.;Lee, J.;Baig, C.;Filatov, M.;Min, S. K.;Lee, G.;Kim, K. S., J. Phys. Chem. C, 121, 14968–14974, 2017
Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence, Min, S. K.;Agostini, F; Tavernelli, I.; Gross, E.K.U., J. Phys. Chem. Lett., 8, 3048–3055, 2017
Quantum-Classical Non-Adiabatic Dynamics: Coupled- vs. Independent-Trajectory Methods, Agostini, F; Min, S. K.*; Abedi, A.; Gross, E. K. U., J. Chem. Theory Comput., 12, 2127, 2016
Coupled-trajectory quantum-classical approach to electronic decoherence in nonadiabatic processes, Min, S.K.; Agostini, F; Gross, E.K.U., Phys. Rev. Lett., 115, 073001, 2015

Before joining UNIST

Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes, Agostini, F.; Min, S.K.; Gross, E.K.U., Ann. Phys. (Berlin), 527, 546-555, 2015
The exact forces on classical nuclei in non-adiabatic charge transfer, Agostini, F.; Abedi, A.; Suzuki, Y.; Min, S.K.; Maitra, N.T.; Gross, E.K.U., J. Chem. Phys., 142, 084303. 2015
Is the molecular Berry phase an artifact of Born-Oppenheimer approximation?, Min, S.K.; Abedi, A.; Kim, K.S.; Gross, E.K.U., Phys. Rev. Lett., 113, 263004, 2014
Two dimensional molecular electronics spectroscopy for molecular fingerprinting, DNA sequencing and cancerous DNA recognition, Chitteth Rajan, A.; Rezapour, M.R.; Yun, J.; Cho, Y.; Cho, W.J.; Min, S.K.; Lee, G.; Kim, K.S., ACS Nano, 8, 1827-1833., 2014
Noncovalent Interactions of DNA Bases with Naphthalene and Graphene, Cho, Y.; Min, S.K.; Yun J.; Kim, W.Y.; Tkatchenko, A.; Kim, K.S., J. Chem. Theory Comput., 9, 2090-2096, 2013
Efficient electron dynamics with the plane wave-based realtime time-dependent density functional theory: absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics, Min, S.K.; Cho, Y.; Kim, K.S., J. Chem. Phys., 135, 244112, 2011
Theoretical design of nanomaterials and nanodevices - nanolensing, supermagnetoresistance, and ultrafast DNA sequencing, Min, S.K.; Cho, Y.; Mason, D.R.; Lee, J.Y.; Kim, K.S., J. Phys. Chem. C, 115, 16247-16257, 2011
The origin of dips for the graphene-based DNA sequencing device, Cho, Y; Min, S.K.; Kim, W.Y.; Kim, K.S., Phys. Chem. Chem. Phys., 13, 14293-14296, 2011
Chromium porphyrin arrays as spintronic devices, Cho, W.J.;Cho, Y.; Min, S.K.; Kim, W.Y.; Kim, K.S., J. Am. Chem. Soc., 133, 9364-9369, 2011
Fast DNA sequencing with a graphene-based nanochannel device, Min, S.K.; Kim, W.Y.; Cho, Y.; Kim, K.S., Nat. Nanotechnol., 6, 162-165, 2011
CO2 Capturing Mechanism in Aqueous Ammonia: NH3-driven Decomposition-Recombination Pathway, Kim, D.Y.; Lee, H.M.; Min, S.K.; Cho, Y.; Hwang, I.-C.; Han, K.; Kim, J.Y.; Kim, K.S., J. Phys. Chem. Lett., 2, 689-694, 2011
Comparison of cationic, anionic and neutral hydrogen bonded dimers, Lee, H.M.; Kumar, A.; Kolaski, M.; Kim, D.Y.; Lee, E.C.; Min, S.K.; Park, M.; Choi, Y.C.; Kim, K.S., Phys. Chem. Chem. Phys., 12, 6278-6287, 2010
Chiral transformation in protonated and deprotonated adipic acids through multistep internal proton transfer, Min, S.K.; Park, M.; Jiten, N.J.; Lee, H.M.; Lee, E.C.; Kim, K.S.; Lagutschenkov, A.;Niedner-Schatteburg, G, Chem. Eur. J., 16, 10373-10379, 2010
Near-field focusing and magnification through self-assembled nanoscale spherical lenses, Lee, J.Y.; Hong, B.H.; Kim, W.Y.; Min, S.K.; Kim, Y.; Jouravlev, M.V.; Bose, R.; Kim, K.S.; Hwang, I.-C.; Kaufman, L.J.;Wong, C.W.; Kim, P.; Kim, K.S., Nature, 460, 498-501, 2009
Application of quantum chemistry in nanotechnology: electron/spin transport in molecular devices, Kim, W.Y.; Choi, Y.C.; Min, S.K.; Cho, Y.C.; Kim, K.S., Chem. Soc. Rev., 38, 2319-2333, 2009
Comprehensive Energy Analysis for Various Types of π-Interaction, Singh, N.J.; Min, S.K.; Kim, D.Y.; Kim, K.S., J. Chem. Theor. Comput., 5, 515-529, 2009
Complete Basis Set Limit of Ab Initio Binding Energies and Geometrical Parameters for Various Typical Types of Complexes, Min, S.K.; Lee, E.C.; Lee, H.M.; Kim, D.Y.; Kim, D.; Kim, K.S., J. Comput. Chem., 29, 1208-1221, 2008
Structure and spectral features of H+(H2O)7: Eigen vs. Zundel forms, Shin, I.; Park, M.; Min, S.K.; Lee, E.C.; Suh, S.B.; Kim, K.S., J. Chem. Phys., 125, 234305, 2006
Magic and anti-magic protonated water clusters: Exotic structures with unusual dynamical effects, Singh, N.J.; Park, M.; Min, S.K.; Suh, S.B.; Kim, K.S., Angew. Chem. Int. Ed., 45, 3795-3800, 2006
Magic structures and quantum conductance of [110] silver nanowires, Cheng, D.; Kim, W.Y.; Min, S.K.; Nautiyal, T.; Kim, K.S., Phys. Rev. Lett., 96, 096104, 2006
Dissolution nature of cesium fluoride by water molecules, Singh, N.J.; Yi, H.B.; Min, S.K.; Park, M.; Kim, K.S., J. Phys. Chem. B, 110, 3808-3815, 2006
Hydrated copper and gold monovalent cations: Ab initio study, Lee, H.M.; Min, S.K.; Lee, E.C.; Min, J.-H.; Odde, S.; Kim, K.S., J. Chem. Phys. 122, 064314, 2005

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