Showing 42 items
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. 2021 
Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics Patricia Vindel-Zandbergen P.; Ibele, L.M.; Ha, J.-K.; Min, S.K.; Curchod, B.F.E.; Maitra, N.T. J. Chem. Theory Comput. 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 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. 2020 
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations Lee, I.S., Min, S.K. et. al. 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.; Gros, 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 
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 \pi-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 
Showing 42 items