Publications
† Equal Contribution
* Corresponding author
Embedded Files
[105] Halo8: a dataset of chemical reaction pathways incorporating halogen chemistry
[105] Halo8: a dataset of chemical reaction pathways incorporating halogen chemistry
M. Lee†, J. Jeong†, I. Ashyrmamatov, U. V. Ucak, S. Kim, J. Lee*, and E. Sim*
Submitted (2025).[104] Extending Density-Corrected Density Functional Theory to Large Molecular Systems
[104] Extending Density-Corrected Density Functional Theory to Large Molecular Systems
Y. Kim†, M. Sim†, M. Lee, S. Kim, S. Song, K. Burke, and E. Sim*
J. Phys. Chem. Lett. 16, 939 (2025). LINK[103] Automated and Efficient Sampling of Chemical Reaction Space
[103] Automated and Efficient Sampling of Chemical Reaction Space
M. Lee, U. V. Ucak, J. Jeong, I. Ashyrmamatov, J. Lee*, and E. Sim*
Adv. Sci. 12, 2409009 (2025). LINKIn the media: Yonsei Press Yonsei News Chosun Ilbo Hankyoreh Newdaily Veritas-α UNNAsia Times Newsedu Dhinsight Emoney News Korea Lecture News[102] Length of Alkyl Chain Spacer Modulates Aggregation Behavior and Coordination Capability of Histidyl Bolaamphiphiles
[102] Length of Alkyl Chain Spacer Modulates Aggregation Behavior and Coordination Capability of Histidyl Bolaamphiphiles
M.-C. Kim†, S. S. Nam†, C. Lee, J. S. Park, H. Yoo, H. M. Jin*, E. Sim*, and S.-Y. Lee*
Mater. Today Chem. 43, 102486 (2025). LINK[101] Active Molecular Gripper as a Macrocycle Synthesizer
[101] Active Molecular Gripper as a Macrocycle Synthesizer
T. Zheng, L. Tan, M. Lee, Y. Li, E. Sim*, and M. Lee*
J. Am. Chem. Soc. 146, 25451 (2024). LINK[100] Correcting Dispersion Corrections with Density-Corrected DFT
[100] Correcting Dispersion Corrections with Density-Corrected DFT
M. Lee, B. Kim, M. Sim, M. Sogal, Y. Kim, H. Yu, K. Burke, and E. Sim*
J. Chem. Theory Comput. 20, 7155 (2024). LINK[99] Synthesis of RhH-Doped Au–Ag Alloy Nanoclusters and Dopant Evolution
[99] Synthesis of RhH-Doped Au–Ag Alloy Nanoclusters and Dopant Evolution
S. M. Han†, S. Song†, H. Yi, E. Sim*, and D. Lee*
Nanoscale 16, 4851 (2024). LINK[98] Synergistic Electronic Structure Modulation in Single-Atomic Ni Sites Dispersed on Ni Nanoparticles Encapsulated in N-rich Carbon Nanotubes Synthesized at Low Temperature for Efficient CO2 Electrolysis
[98] Synergistic Electronic Structure Modulation in Single-Atomic Ni Sites Dispersed on Ni Nanoparticles Encapsulated in N-rich Carbon Nanotubes Synthesized at Low Temperature for Efficient CO2 Electrolysis
R. Boppella, Y. Kim, K. A. J. Reddy, I. Song, Y. Eom, E. Sim*, and T. K. Kim*
Appl. Catal. B 345, 123699 (2024). LINK[97] Enantio- and Diastereoselective Conjugate Addition of Pyridyl Alkyl Ketones to Enones by Cu(II)-Lewis Acid/Brønsted Base Catalysis
[97] Enantio- and Diastereoselective Conjugate Addition of Pyridyl Alkyl Ketones to Enones by Cu(II)-Lewis Acid/Brønsted Base Catalysis
S. Kwak, M. Lee, E. Sim*, and S. Yunmi Lee*
Org. Chem. Front. 11, 746 (2024). LINK[96] A Natural Molecule-Driven Organometallic Conformal Overlayer for High Efficiency Photoelectrochemical Water Splitting
[96] A Natural Molecule-Driven Organometallic Conformal Overlayer for High Efficiency Photoelectrochemical Water Splitting
Y. Li, M.-C. Kim, C. Xia, W. T. Hong, J. Kim, G. Bae, Y. S. Jang, S. Y. Jeong, E. Sim, C. H. Choi, T.-H. Kim, K. H. Kim*, and J. K. Kim*
Appl. Catal. B 343, 123516 (2024). LINK[95] Electron Donor-Acceptor Type Delayed Fluorescence Emitters with Inverted Singlet and Triplet Excited States
[95] Electron Donor-Acceptor Type Delayed Fluorescence Emitters with Inverted Singlet and Triplet Excited States
Y. Lee, J. Kim, S. Lee, E. Sim*, and J. Hong*
Chem. Eng. J. 476, 146659 (2023). LINK[94] Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination
H. Yu, S. Song, S. Nam, K. Burke, and E. Sim*
J. Phys. Chem. Lett. 14, 9230 (2023). LINK
[92] Bending Behavior of the Cysteinyl Bolaamphiphile Nanobelt Assembly Induced by the Anisotropic Disulfide Bond Formation
[92] Bending Behavior of the Cysteinyl Bolaamphiphile Nanobelt Assembly Induced by the Anisotropic Disulfide Bond Formation
C. Lee†, Y. Kim†, M. Kim, H. Yoo, E. Sim*, and S.-Y. Lee*
J. Ind. Eng. Chem. 127, 438 (2023). LINK[91] Superatom-in-Superatom Nanoclusters: Synthesis, Structure, and Photoluminescence
[91] Superatom-in-Superatom Nanoclusters: Synthesis, Structure, and Photoluminescence
H. Yi†, S. Song†, S. M. Han, J. Lee, W. Kim, E. Sim*, and D. Lee*
Angew. Chem. Int. Ed. 62, e202302591 (2023). LINKIn the media: Yonsei Frontier
[90] Extending Density Functional Theory with Near Chemical Accuracy beyond Pure Water
[90] Extending Density Functional Theory with Near Chemical Accuracy beyond Pure Water
S. Song, S. Vuckovic, Y. Kim, H. Yu, E. Sim*, and K. Burke
Nat. Commun. 14, 799 (2023). LINKFeatured article in the Editors' HighlightsIn the media: Yonsei Gallery Yonsei Press ScienceChosun Chosunpan UNNKorea Lecture News Daum Newsis Fnnews Nate News Newsedu Digital Times The-Tech[89] Phospholipid-Based Nanodrill Technology for Enhanced Intracellular Delivery of Nano-Sized Cargos
[89] Phospholipid-Based Nanodrill Technology for Enhanced Intracellular Delivery of Nano-Sized Cargos
D. Kim, S. S. Nam, H. Jeon, Y. Cho, E. Sim, and H. Kim*
Smart Mater. Med. 4, 493 (2023). LINK[88] Conversion between Metavalent and Covalent Bond in Metastable Superlattices Composed of 2D and 3D Sublayers
[88] Conversion between Metavalent and Covalent Bond in Metastable Superlattices Composed of 2D and 3D Sublayers
D. Kim, Y. Kim, J. Oh, C. Lee, H. Lim, C. Yang*, E. Sim*, and M. Cho*
ACS Nano 16, 20758 (2022). LINK[87] High Voltage Symmetric Non-Aqueous Redox Flow Battery Based on Modularly Tunable [Ru2M(µ3-O)(CH3CO2)6(py)3] (M = Ru, Mn, Co, Ni, Zn) Cluster Compounds with Multi-Electron Storage Capability
[87] High Voltage Symmetric Non-Aqueous Redox Flow Battery Based on Modularly Tunable [Ru2M(µ3-O)(CH3CO2)6(py)3] (M = Ru, Mn, Co, Ni, Zn) Cluster Compounds with Multi-Electron Storage Capability
S. Choi, H. Jeon, Y. Kim, P. Kang, E. Sim*, S. Hong*, and H. Ahn*
ACS Mater. Lett. 4, 2159 (2022). LINK[86] Pyrrolic N‐Stabilized Monovalent Ni Single‐Atom Electrocatalyst for Efficient CO2 Reduction: Identifying the Role of Pyrrolic–N and Synergistic Electrocatalysis
[86] Pyrrolic N‐Stabilized Monovalent Ni Single‐Atom Electrocatalyst for Efficient CO2 Reduction: Identifying the Role of Pyrrolic–N and Synergistic Electrocatalysis
R. Boppella, M. Austeria P., Y. Kim, E. Kim, I. Song, Y. Eom, D.P. Kumar, M. Balamurugan, E. Sim, D.H. Kim,* T.K. Kim*
R. Boppella, M. Austeria P., Y. Kim, E. Kim, I. Song, Y. Eom, D.P. Kumar, M. Balamurugan, E. Sim, D.H. Kim,* T.K. Kim*
[85] Improving Results by Improving Densities: Density-Corrected Density Functional Theory
[85] Improving Results by Improving Densities: Density-Corrected Density Functional Theory
E. Sim*, S. Song, S. Vuckovic, and K. Burke
J. Am. Chem. Soc. 144, 6625 (2022). LINKInvited Perspective[84] Soft-Wall Ion Transfer Channel (SWITCH) Accurately Predicts Sterically Hindered Ion Channel Permeability
[84] Soft-Wall Ion Transfer Channel (SWITCH) Accurately Predicts Sterically Hindered Ion Channel Permeability
Y. Kim, S. Song, M.-C. Kim, and E. Sim*
Bull. Korean Chem. Soc. 43, 514 (2022). LINKInvited Article[83] Excited State Charge Transfer Promoted Raman Enhancement of Copper Phthalocyanine by Twisted Bilayer Graphenes Carbon
[83] Excited State Charge Transfer Promoted Raman Enhancement of Copper Phthalocyanine by Twisted Bilayer Graphenes Carbon
Y. Cheon, Y. Kim, M. Park, J. Oh, E. Koo, E. Sim*, and S.-Y. Ju*
Carbon 188, 305 (2022). LINK[82] Density-Corrected DFT Explained: Questions and Answers
[82] Density-Corrected DFT Explained: Questions and Answers
S. Song, S. Vuckovic, E. Sim*, and K. Burke
J. Chem. Theory Comput. 18, 817 (2022). LINK[81] Ultrafast Carrier-Lattice Interactions and Interlayer Modulations of Bi2Se3 by X-ray Free Electron Laser Diffraction
[81] Ultrafast Carrier-Lattice Interactions and Interlayer Modulations of Bi2Se3 by X-ray Free Electron Laser Diffraction
S. Kim, Y. Kim, J. Kim, S. Choi, K. Yun, D. Kim, S.Y. Lim, S. Kim, S.H. Chun, J. Park, I. Eom, K.S. Kim, T.-Y. Koo, Y. Ou, F. Katmis, H. Wen, A. Dichiara, D. Walko, E. Landahl, H. Cheong, E. Sim, J. Moodera, and H. Kim*
Nano Lett. 21, 8554 (2021). LINKIn the media: news1 newsis unn asiatoday[80] Superatom-in-Superatom [RhH@Ag24(SPhMe2)18]2− Nanocluster
[80] Superatom-in-Superatom [RhH@Ag24(SPhMe2)18]2− Nanocluster
H. Yi†, S.M. Han†, S. Song†, M. Kim, E. Sim*, and D. Lee*
Angew. Chem. Int. Ed. 60, 22293 (2021). LINK
In the media: Yonsei Frontier
[79] KS-pies: Kohn-Sham Inversion Toolkit
[79] KS-pies: Kohn-Sham Inversion Toolkit
S. Nam, R.J. McCarty, H. Park, and E. Sim*
J. Chem. Phys. 154, 124122 (2021). LINK[78] Explaining and Fixing DFT Failures for Torsional Barriers
[78] Explaining and Fixing DFT Failures for Torsional Barriers
S. Nam, E. Cho, E. Sim*, and K. Burke
J. Phys. Chem. Lett. 12, 2796 (2021). LINK[77] Density Sensitivity of Empirical Functionals
[77] Density Sensitivity of Empirical Functionals
S. Song, S. Vuckovic, E. Sim*, and K. Burke
J. Phys. Chem. Lett. 12, 800 (2021). LINK[76] Measuring Density-Driven Errors using Kohn-Sham Inversion
[76] Measuring Density-Driven Errors using Kohn-Sham Inversion
S. Nam, S. Song, E. Sim*, and K. Burke
J. Chem. Theory Comput. 16, 5014 (2020). LINK[75] Modulation of the Photoelectrochemical Behavior of Au Nanocluster–TiO2 Electrode by Doping
[75] Modulation of the Photoelectrochemical Behavior of Au Nanocluster–TiO2 Electrode by Doping
M.H. Naveen, R. Khan, M.A. Abbas, E. Cho, G.J. Lee, H. Kim, E. Sim*, and J.-H. Bang*
Chem. Sci. 11, 6248 (2020). LINK[74] Density Functional Analysis: The Theory of Density-Corrected DFT
[74] Density Functional Analysis: The Theory of Density-Corrected DFT
S. Vuckovic, S. Song, J. Kozlowski, E. Sim*, and K. Burke
J. Chem. Theory Comput. 15, 6636 (2019). LINK[73] Conformational Heterogeneity in Large Macrocyclic Thiophenes
[73] Conformational Heterogeneity in Large Macrocyclic Thiophenes
S.H. Lee, S. Song, J. Park, E. Sim*, J. Yang*, and D. Kim*
J. Phys. Chem. Lett. 10, 4136 (2019). LINK[72] Halogen and Chalcogen Binding Dominated by Density-Driven Errors
[72] Halogen and Chalcogen Binding Dominated by Density-Driven Errors
Y. Kim, S. Song, E. Sim*, and K. Burke
J. Phys. Chem. Lett. 10, 295 (2019). LINK[71] Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory
[71] Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory
H. Park, Y. Kim, and E. Sim*
J. Kor. Chem. Soc. 63, 24 (2019). LINK[70] Quantifying Density Errors in DFT
[70] Quantifying Density Errors in DFT
E. Sim*, S. Song, and K. Burke*
J. Phys. Chem. Lett. 9, 6385 (2018). LINKFeatured article in the Spotlights[69] Microscale Heat Transfer and Thermal Extinction of a Wire-grid Polarizer
[69] Microscale Heat Transfer and Thermal Extinction of a Wire-grid Polarizer
S. Im, E. Sim, and D. Kim*
Sci. Rep. 8, 14973 (2018). LINK[68] Investigation and Control of Single Molecular Structures of Meso-Meso Linked Long Porphyrin Arrays
[68] Investigation and Control of Single Molecular Structures of Meso-Meso Linked Long Porphyrin Arrays
S. Lee, S. Ham, S. Nam, N. Aratani, A. Osuka*, E. Sim*, and D. Kim*
J. Phys. Chem. B 122, 5121 (2018). LINK[67] Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
[67] Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
S. Song, M.-C. Kim, E. Sim*, A. Benali, O. Heinonen, and K. Burke
J. Chem. Theory Comput. 14, 2304 (2018). LINK[66] Fluorometric Detection of Nitroaromatics by Fluorescent Lead Complexes: A Spectroscopic Assessment of Detection Mechanism
[66] Fluorometric Detection of Nitroaromatics by Fluorescent Lead Complexes: A Spectroscopic Assessment of Detection Mechanism
T. Chattopadhyay*, S. Chatterjee, I. Majumder, S. Ghosh, S. Yoon, and E. Sim*
Spectrochim. Acta. A Mol. Biomol. Spectrosc. 194, 222 (2018). LINK[65] Ion Specificity on Electric Energy Generated by Flowing Water Droplet
[65] Ion Specificity on Electric Energy Generated by Flowing Water Droplet
J. Park, S. Song, C. Shin, Y. Yang, S. Weber, E. Sim*, and Y. S. Kim*
Angew. Chem. Int. Ed. 57, 2091 (2018). LINK[64] Effect of Nanogap-based Light-Matter Colocalization on the Surface Plasmon Resonance Detection
[64] Effect of Nanogap-based Light-Matter Colocalization on the Surface Plasmon Resonance Detection
C. Lee, E. Sim, and D. Kim*
J. Lightwave Technol. 35, 4721 (2017). LINK[63] Identification of Droplet-Flow-Induced Electric Energy on Electrolyte–Insulator–Semiconductor Structure
[63] Identification of Droplet-Flow-Induced Electric Energy on Electrolyte–Insulator–Semiconductor Structure
J. Park, S. Song, Y. Yang, S.-H. Kwon, E. Sim*, and Y. S. Kim*
J. Am. Chem. Soc. 139, 10968 (2017). LINK[62] The Importance of Being Inconsistent
[62] The Importance of Being Inconsistent
A. Wasserman*, J. Nafziger, K. Jiang, M.-C. Kim, E. Sim*, and K. Burke*
Annu. Rev. Phys. Chem. 68, 555 (2017). LINKInvited Review[61] Blazed Wire-Grid Polarizer for Plasmon-enhanced Polarization Extinction: Design and Analysis
[61] Blazed Wire-Grid Polarizer for Plasmon-enhanced Polarization Extinction: Design and Analysis
C. Lee, E. Sim, and D. Kim*
Opt. Exp. 25, 8098 (2017). LINK[60] Interior-Filled Self-Assemblies of Tyrosyl Bolaamphiphiles Regulated by Hydrogen Bonds
[60] Interior-Filled Self-Assemblies of Tyrosyl Bolaamphiphiles Regulated by Hydrogen Bonds
J. Kwak†, S. S. Nam†, J. Cho, E. Sim*, and S.-Y. Lee*
Phys. Chem. Chem. Phys. 19, 10274 (2017). LINK2017 PCCP HOT Articles[59] Composition-dependent Hot Carrier Relaxation Dynamics in Cesium Lead Halide (CsPbX3, X=Br and I) Perovskites Nanocrystals
[59] Composition-dependent Hot Carrier Relaxation Dynamics in Cesium Lead Halide (CsPbX3, X=Br and I) Perovskites Nanocrystals
H. Chung, S. I. Jung, H. J. Kim, W. Cha, E. Sim, D. Kim, W.-K. Koh*, and J. Kim*
Angew. Chem. Int. Ed. 129, 4224 (2017). LINK[58] Computation of Electron Delocalization for Extended Cyclic Conjugated Molecules
[58] Computation of Electron Delocalization for Extended Cyclic Conjugated Molecules
S. Song, M. Han, and E. Sim*
Aust. J. Chem. 69, 999 (2016). LINKInvited Article[57] Pore Dilation Increases the Bicarbonate Permeability of CFTR, ANO1, and Glycine Receptor Anion Channels
[57] Pore Dilation Increases the Bicarbonate Permeability of CFTR, ANO1, and Glycine Receptor Anion Channels
I. Jun†, M. H. Cheng†, E. Sim†, J. Jung, B. L. Suh, Y. Kim, H. Son, K. Park, C. H. Kim, J.-H. Yoon, D. C. Whitcomb, I. Bahar, and M. G. Lee*
J. Physiol. 594, 2929 (2016). LINKEditor's Choice[56] Direct Observation of Structural Properties and Fluorescent Trapping Sites in Macrocyclic Porphyrin Arrays at the Single-molecule Level
[56] Direct Observation of Structural Properties and Fluorescent Trapping Sites in Macrocyclic Porphyrin Arrays at the Single-molecule Level
S. Ham. J.-E. Lee, S. Song, X. Peng, T. Hori, N. Aratani, A. Osuka*, E. Sim*, and D. Kim*
Phys. Chem. Chem. Phys. 18, 3871 (2016). LINK[55] The Role of Linkers in the Excited-State Dynamic Planarization Processes of Macrocyclic Oligothiophene 12-Mers
[55] The Role of Linkers in the Excited-State Dynamic Planarization Processes of Macrocyclic Oligothiophene 12-Mers
W. Kim, J. Sung, K. H. Park, H. Shimizu, M. Imamura, M. Han, E. Sim*, M. Iyoda*, and D. Kim*
J. Phys. Chem. Lett. 6, 4444 (2015). LINK[54] Improved DFT Potential Energy Surfaces via Improved Densities
[54] Improved DFT Potential Energy Surfaces via Improved Densities
M.-C. Kim, H. Park, S. Son, E. Sim*, and K. Burke
J. Phys. Chem. Lett. 6, 3802 (2015). LINK[53] Excited-State Dynamic Planarization of Cyclic Oligothiophenes in the Vicinity of a Ring-to-Linear Excitonic Behavioral Turning Point
[53] Excited-State Dynamic Planarization of Cyclic Oligothiophenes in the Vicinity of a Ring-to-Linear Excitonic Behavioral Turning Point
K. H. Park, P. Kim, W. Kim, H. Shimizu, M. Han, E. Sim*, M. Iyoda*, and D. Kim*
Angew. Chem. Int. Ed. 127, 12902 (2015). LINK[52] Evaluation of Photoluminescence Quenching for Assessing the Binding of Nitroaromatic Compounds to a Tyrosyl Bolaamphiphile Self-Assembly
[52] Evaluation of Photoluminescence Quenching for Assessing the Binding of Nitroaromatic Compounds to a Tyrosyl Bolaamphiphile Self-Assembly
J. Kwak, O. Choi, E. Sim*, and S.-Y. Lee*
Analyst 140, 5354 (2015). LINK[51] Self-Rolled Nanotubes with Controlled Hollow Interiors by Patterned Grafts
[51] Self-Rolled Nanotubes with Controlled Hollow Interiors by Patterned Grafts
M. Han, J. Hyun, and E. Sim*
Soft Matter 11, 3714 (2015). LINK[50] Dissociation Curves of Diatomic Molecules: A DC-DFT Study
E. Sim*, M.-C. Kim, and K. Burke
AIP Conf. Proc. 1702, 090036 (2015). LINK
[49] Ions in Solution: Density Corrected Density Functional Theory
[49] Ions in Solution: Density Corrected Density Functional Theory
M.-C. Kim, E. Sim*, and K. Burke
J. Chem. Phys. 140, 18A528 (2014). LINKCover ArticleA special issue of the J. Chem. Phys. celebrating 50 years of DFT
[48] Understanding and Reducing Errors in Density Functional Calculations
M.-C. Kim, E. Sim*, and K. Burke
Phys. Rev. Lett. 111, 073003 (2013). LINK
[47] Formation of Rigid Organic Nanotubes with Controlled Internal Cavity based on Frustrated Aggregate Internal Rearrangement Mechanism
M. Han, J. Hyun, and E. Sim*
J. Phys. Chem. B 117, 7763 (2013). LINK
[46] Surface Graft Configuration Dependency of the Morphologies of Heterosurface Sheet Polymers
M. Han and E. Sim*
J. Phys. Chem. B 116, 5771 (2012). LINK
[45] Nonmonotonic Size-Dependent Carrier Mobility in PbSe Nanocrystal Arrays
J. Lee, O. Choi, and E. Sim*
J. Phys. Chem. Lett. 3, 714 (2012). LINK
[44] Formation of Tubular Scrolls with Controlled Internal Cavity
M. Han and E. Sim*
J. Phys. Chem. B 116, 1796 (2012). LINK
[43] Influence of the Block Hydrophilicity of AB2 Miktoarm Star Copolymers on Cluster Formation in Solutions
M. Han, M. Hong, and E. Sim*
J. Chem. Phys. 134, 204901 (2011). LINK
[42] Ultrathin Zirconium Disulfide Nanodiscs
J. Jang, S. Jeong, J Seo, M.-C. Kim, E. Sim, Y. Oh, S. Nam, B. Park, and J. Cheon
J. Am. Chem. Soc. 133, 7636 (2011). LINK
[41] Avoiding Unbound Anions in Density Functional Calculations
M.-C. Kim, E. Sim*, and K. Burke
J. Chem. Phys. 134, 171103 (2011). LINK
Most Accessed Communications of J. Chem. Phys. in 2013
[40] Pathway Analysis on DNA Charge Transfer through Adenine and Guanine Bridges
H. Kim, O. Choi, and E. Sim*
J. Phys. Chem. C 114, 20394 (2010). LINK
Invited Article
[39] Degree of Coherence of Single-Component Molecular Wires: Dependence on Length, Coupling Strength, and Dissipative Medium
H. Kim and E. Sim*
J. Phys. Chem. C 114, 1312 (2010). LINK
[38] Plasmon-Enhanced Total Internal Reflection Fluorescence by Momentum Mismatched Surface Nanostructures
K. Kim, Y. Oh, K. Ma, E. Sim, and D. Kim*
Opt. Lett. 34, 3905 (2009). LINK
[37] Reversible Transformation of Helical Coils and Straight Rods in Hollow Cylindrical Assembly of Elliptical Macrocycles
J.-K. Kim, E. Lee, M.-C. Kim, E. Sim, and M. Lee*
J. Am. Chem. Soc. 131, 17768 (2009). LINK
[36] Distance Dependent Charge Transfer Mechanism in Adenine Bridging DNA Sequences
H. Kim and E. Sim*
Curr. Appl. Phys. 9, e276 (2009). LINK
Invited Article
[35] Local Structure Invariant Potential for InxGa1-xAs Semiconductor Alloys
E. Sim*, M. Han, J. Beckers, and S. de Leeuw
Bull. Korean Chem. Soc. 30, 857 (2009). LINK
[34] Biased Helical Folding of chiral Oligoindole Foldamers
V. R. Naidu, M.-C. Kim, J.-m. Suk, H.-J. Kim, M. Lee, E. Sim*, and K.-S. Jeong*
Org. Lett. 10, 5373 (2008). LINK
[33] Stepped Strips from Self-Organization of Oligo(p-phenylene) Rods with Lateral Dendritic Chains
D.-J. Hong, E. Lee, J.-K. Lee, W.-C. Zin, M. Han, E. Sim, and M. Lee*
J. Am. Chem. Soc. 130, 14448 (2008). LINK
[32] Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst
K. Yoo, C. Jun, C. Choi, and E. Sim*
Bull. Korean Chem. Soc. 29, 1920 (2008). LINK
[31] Coherence Length Determination of Meso-Meso Linked Porphyrin Arrays Based on Forward-Backward Pair Trajectory Analysis
M. Lee, H. Kim, D. Kim*, and E. Sim*
J. Phys. Chem. A 112, 5040 (2008). LINK
[30] Folding of Coordination Polymers into Double-Stranded Helical Organization
[30] Folding of Coordination Polymers into Double-Stranded Helical Organization
H.-J. Kim, E. Lee, M. G. Kim, M.-C. Kim, M. S. Lee*, and E. Sim*
Chem. Eur. J. 14, 3883 (2008). LINK
[29] Distance Dependent Coherence Variation in DNA Charge Transfer Processes
H. Kim and E. Sim*
J. Phys. Chem. B 112, 2557 (2008). LINK
[28] Segmented Coupled-Wave Analysis of a Curved Wire-Grid Polarizer
D. Kim* and E. Sim
J. Opt. Soc. Am. A 25, 558 (2008). LINK
[27] Monte Carlo Study of Coherent Diffuse Photon Transport in a Homogeneous Turbid Medium: A Degree-of-Coherence Based Approach
S. Y. Moon, D. Kim*, and E. Sim
Appl. Opt. 47, 336 (2008). LINK
[26] Environment Dependent Coherence of a Short DNA Charge Transfer System
H. Kim, M. Lee, and E. Sim*
Bull. Korean Chem. Soc. 28, 607 (2007). LINK
[25] Analysis of Bridge-Mediated Pathways for Long-Range Charge Transfer Systems
E. Sim* and H. Kim
J. Phys. Chem. B 110, 16803 (2006). LINK
[24] Characterization of Quantum Dynamically Significant Paths of Bridge-Mediated Charge Transfer Systems
E. Sim* and H. Kim
J. Phys. Chem. B 110, 13642 (2006). LINK
[23] Environmental Effect on the Relative Contribution of the Charge Transfer Mechanisms within a Short DNA Sequence
H. Kim and E. Sim*
J. Phys. Chem. B 110, 631 (2006). LINK
[22] Excitation Energy Transfer Rate Constants in meso-meso Linked Zn(II) Porphyrin Arrays with Energy Accepting 5,15-Bisphenylethynylated Zn(II) Porphyrin
D. Ko, H. Kim, J.-H. Park, D. Kim*, and E. Sim*
Bull. Korean Chem. Soc. 26, 1505 (2005). LINK
[21] Effect of Conformational Heterogeneity on Excitation Energy Transfer Efficiency in Directly meso-meso Linked Zn(II) Porphyrin Arrays
T. K. Ahn, Z. S. Yoon, I. W. Hwang, J. K. Lim, H. Rhee, T. Joo, E. Sim, S. K. Kim, N. Aratani, A. Osuka*, and D. Kim*
J. Phys. Chem. B 109, 11223 (2005). LINK
[20] Effect of the Donor-Bridge Energy Gap on the Electron Transfer Mechanism in Donor-Bridge-Acceptor Systems
E. Sim*
J. Phys. Chem. B 109, 11829 (2005). LINK
[19] Parameterization of an Anharmonic Kirkwood-Keating Potential for AlxGa1-xAs Alloys
E. Sim*, J. Beckers, S. W. de Leeuw, M. F. Thorpe, and M. A. Ratner
J. Chem. Phys. 122, 174702 (2005). LINK
[18] Determination of the Electron Transfer Mechanism through Decomposition of the Density Matrix
E. Sim*
J. Phys. Chem. B 108, 19093 (2004). LINK
[17] Testing the Kinetic Energy Functional: Kinetic Energy Density as a Density Functional
E. Sim, J. Larkin, K. Burke, and C. W. Bock
J. Chem. Phys. 118, 8140 (2003). LINK
[16] Effects of Grating Wall Profile on Finite Aperture Polarisation Filter
D. Kim and E. Sim*
Electron. Lett. 39, 102 (2003). LINK
[15] A New Semiempirical Approach to Study Ground and Excited States of Metal Complexes in Biological Systems
C. J. Margulis, V. Guallar, E. Sim, R. Freisner, and B. J. Berne*
J. Phys. Chem. B 106, 8038 (2002). LINK
[14] Quantum Dynamics for System Coupled to Slow Baths: On-the-Fly Filtered Propagator Method
E. Sim*
J. Chem. Phys. 115, 4450 (2001). LINK
[13] On the Bayesian Approach to Calculating Time Correlation Functions in Quantum Systems; Reaction Dynamics and Spectroscopy
G. Krilov, E. Sim, and B. J. Berne*
Chem. Phys. 268, 21 (2001). LINK
[12] Quantum Rate Constants from Short Time Dynamics: An Analytic Continuation Approach
E. Sim, G. Krilov, and B. J. Berne*
J. Phys. Chem. A 105, 2824 (2001). LINK
[11] Quantum Time Correlation Functions from Complex Time Monte Carlo Simulations: A Maximum Entropy Approach
G. Krilov, E. Sim, and B. J. Berne*
J. Chem. Phys. 114, 1075 (2001). LINK
[10] Supercooling in 2D Lennard-Jones Mixture Glass Model
E. Sim, A. Z. Patashinski, and M. A. Ratner
J. Chem. Phys. 114, 9048 (2001). LINK
[9] Molecular Dipole Chains II
E. Sim*, M. A. Ratner and S. W. de Leeuw
J. Phys. Chem. B 103, 8663 (1999). LINK
[8] Atomic Glasses: Rearrangement Processes
E. Sim, A. Z. Patashinski, and M. A. Ratner
J. Chem. Phys. 110, 6519 (1999). LINK
[7] Glass Formation and Local Disorder: Amorphization in Planar Clusters
E. Sim, A. Z. Patashinski, and M. A. Ratner
J. Chem. Phys. 109, 7901 (1998). LINK
[6] Path Integral Simulation of Charge Transfer Dynamics in Photosynthetic Reaction Centers
[6] Path Integral Simulation of Charge Transfer Dynamics in Photosynthetic Reaction Centers
E. Sim and N. Makri
Phys. Chem. B 101, 5446 (1997). LINK[5] Filtered Propagator Functional of Quantum Dissipative Path Integration
[5] Filtered Propagator Functional of Quantum Dissipative Path Integration
E. Sim
short contribution to A Rigourous Mathematical Foundation of Functional Integration edited by Pierre Cartier and Cecile DeWitt-Morette NATO ASI conference proceedings (1997).
[4] Filtered Propagator Functional for Iterative Dynamics of Quantum Dissipative Systems
E. Sim and N. Makri
Comput. Phys. Commun. 99, 335 (1997). LINK[3] Long-Time Quantum Simulation of the Primary Charge Separation in Bacterial Photosynthesis
[3] Long-Time Quantum Simulation of the Primary Charge Separation in Bacterial Photosynthesis
N. Makri, E. Sim, M. Topaler, and D. E. Makarov
Proc. Natl. Acad. Sci. U.S.A. 93, 3926 (1996). LINK
[2] Tensor Propagator with Weight-Selected Paths for Quantum Dissipative Dynamics with Long-Memory Kernels
E. Sim and N. Makri
Chem. Phys. Lett. 249, 224 (1996). LINK[1] Time-Dependent Discrete Variable Representations for Quantum Wave Packet Propagation
[1] Time-Dependent Discrete Variable Representations for Quantum Wave Packet Propagation
E. Sim and N. Makri
J. Chem. Phys. 102, 5616 (1995). LINK
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