Search this site
Embedded Files
Skip to main content
Skip to navigation
TCCGforESP
Home
Research Interests
Members
Publications
Software
TCCGforESP
Publications
Rapid and precise synthesis of acrylic polymers driven by visible light
,
Yu, C.; Ha, J.-K.; Park, M.; Lee, J.; Cho, J.i; Park, B.Y.; Boyer, C.; Min, S.K.; Kwon, M.S.,
Chem. Sci.
,
https://doi.org/10.1039/D5SC02594J
,
2025.
Dynamics of a light-driven molecular rotary motor in an optical cavity
, Lee, I.S.; Filatov, M.; Min, S.K.,
Nat. Comm.
, 16, 4554, 2025.
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 C
131
H
116
, 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
CO
2
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
Google Sites
Report abuse
Page details
Page updated
Google Sites
Report abuse