Publications

[103] Automated and Efficient Sampling of Chemical Reaction Space

M. Lee†, U. V. Ucak†, J. Jeong, I. Ashyrmamatov, J. Lee*, and E. Sim*

[102] 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* 

[101] Active Molecular Gripper as a Macrocycle Synthesizer

T. Zheng, L. Tan, M. Lee, Y. Li, E. Sim*, and M. Lee*

[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*

[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*

[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*

[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*

[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* 

[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

[93] Advanced interfacial phase change material: Structurally confined and interfacially extended superlattice

H. Lim, Y. Kim, K. Jo, C. Seok, C. Lee, D. Kim, G. Kwon, H. Kwon, S. Hwang, K. Jeong, B. Choi, C. Yang, E. Sim, and M. Cho* 

[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*

[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

[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*

[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*

[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*

[86] Improving Results by Improving Densities: Density-Corrected Density Functional Theory

E. Sim*, S. Song, S. Vuckovic, and K. Burke

[85] Soft-Wall Ion Transfer Channel (SWITCH) Accurately Predicts Sterically Hindered Ion Channel Permeability

Y. Kim, S. Song, M.-C. Kim, and E. Sim*

[84] 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*

[83] Density-corrected DFT explained: Questions and answers

S. Song, S. Vuckovic, E. Sim*, and K. Burke

[82] 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*

[80] KS-pies: Kohn-Sham Inversion Toolkit

S. Nam, R.J. McCarty, H. Park, and E. Sim*

[79] Explaining and Fixing DFT Failures for Torsional Barriers

S. Nam, E. Cho, E. Sim*, and K. Burke

[78] Density Sensitivity of Empirical Functionals

S. Song, S. Vuckovic, E. Sim*, and K. Burke

[77] Measuring density-driven errors using Kohn-Sham inversion

S. Nam, S. Song, E. Sim*, and K. Burke

[76] 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*

[75] Density functional analysis: The theory of density-corrected DFT

S. Vuckovic, S. Song, J. Kozlowski, E. Sim*, and K. Burke

[74] Conformational Heterogeneity in Large Macrocyclic Thiophenes

S.H. Lee, S. Song, J. Park, E. Sim*, J. Yang*, and D. Kim*

[73] Halogen and Chalcogen Binding Dominated by Density-Driven Errors

Y. Kim, S. Song, E. Sim*, and K. Burke

[72] Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory

H. Park, Y. Kim, and E. Sim*

[71] Quantifying Density Errors in DFT

E. Sim*, S. Song, and K. Burke*

[70] Microscale Heat Transfer and Thermal Extinction of a Wire-grid Polarizer

S. Im, E. Sim, and D. Kim*

[69] 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*

[68] 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

[67] 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*

[66] 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*

[65] Effect of Nanogap-based Light-Matter Colocalization on the Surface Plasmon Resonance Detection

C. Lee, E. Sim, and D. Kim*

[64] 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*

[63] The Importance of Being Inconsistent

A. Wasserman*, J. Nafziger, K. Jiang, M.-C. Kim, E. Sim*, and K. Burke*

[62] Blazed Wire-grid Polarizer for Plasmon-enhanced Polarization Extinction: Design and Analysis

C. Lee, E. Sim, and D. Kim*

[61] Interior-filled Self-assemblies of Tyrosyl Bolaamphiphiles Regulated by Hydrogen Bonds

J. Kwak†, S. S. Nam†, J. Cho, E. Sim*, and S.-Y. Lee*

[60] 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*

[59] Computation of Electron Delocalization for Extended Cyclic Conjugated Molecules

S. Song, M. Han, and E. Sim*

[58] 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*

[57] 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*

[56] 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*

[55] Improved DFT Potential Energy Surfaces via Improved Densities

M.-C. Kim, H. Park, S. Son, E. Sim*, and K. Burke

[54] 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*

[53] 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*

[52] Self-Rolled Nanotubes with Controlled Hollow Interiors by Patterned Grafts

M. Han, J. Hyun, and E. Sim*

[51] 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] Understanding and Reducing Errors in Density Functional Calculations

M.-C. Kim, E. Sim*, and K. Burke

Phys. Rev. Lett. 111, 073003 (2013). LINK

web of science highly-cited paper

[48] 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

[47] Surface Graft Configuration Dependency of the Morphologies of Heterosurface Sheet Polymers

M. Han and E. Sim*

J. Phys. Chem. B 116, 5771 (2012). LINK

[46] Nonmonotonic Size-Dependent Carrier Mobility in PbSe Nanocrystal Arrays

J. Lee, O. Choi, and E. Sim*

J. Phys. Chem. Lett. 3, 714 (2012). LINK

[45] Formation of Tubular Scrolls with Controlled Internal Cavity

M. Han and E. Sim*

J. Phys. Chem. B 116, 1796 (2012). LINK

[44] 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

[43] 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

[42] 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

[41] 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

[40] 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

[39] 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

[38] 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

[37] Distance dependent charge transfer mechanism in adenine bridging DNA sequences

H. Kim and E. Sim*

Curr. Appl. Phys. 9, e276 (2009). LINK

Invited Article

[36] 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

[35] 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

[34] 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

[33] 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

[32] 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] Distance dependent coherence variation in DNA charge transfer processes

H. Kim and E. Sim*

J. Phys. Chem. B 112, 2557 (2008). LINK

[29] Segmented coupled-wave analysis of a curved wire-grid polarizer

D. Kim* and E. Sim

J. Opt. Soc. Am. A 25, 558 (2008). LINK

[28] 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

[27] 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

[26] Analysis of bridge-mediated pathways for long-range charge transfer systems

E. Sim* and H. Kim

J. Phys. Chem. B 110, 16803 (2006). LINK

[25] 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

[24] 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

[23] 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

[22] 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

[21] 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

[20] 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

[19] Determination of the electron transfer mechanism through decomposition of the density matrix

E. Sim*

J. Phys. Chem. B 108, 19093 (2004). LINK

[18] 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

[17] Effects of grating wall profile on finite aperture polarisation filter

D. Kim and E. Sim*

Electron. Lett. 39, 102 (2003). LINK

[16] 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

[15] Quantum dynamics for system coupled to slow baths: On-the-fly filtered propagator method

E. Sim*

J. Chem. Phys. 115, 4450 (2001). LINK

[14] 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

[13] 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

[12] 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

[11] Supercooling in 2D Lennard-Jones mixture glass model

E. Sim, A. Z. Patashinski, and M. A. Ratner

J. Chem. Phys. 114, 9048 (2001). LINK

[10] Molecular dipole chains II

E. Sim*, M. A. Ratner and S. W. de Leeuw

J. Phys. Chem. B 103, 8663 (1999). LINK

[9] Atomic glasses: Rearrangement processes

E. Sim, A. Z. Patashinski, and M. A. Ratner

J. Chem. Phys. 110, 6519 (1999). LINK

[8] 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

[7] 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).

[6] Path integral simulation of charge transfer dynamics in photosynthetic reaction centers

E. Sim and N. Makri*

[5] propagator functional of quantum dissipative path integration

E. Sim

[4] Filtered propagator functional for iterative dynamics of quantum dissipative systems

E. Sim and N. Makri*

[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*

[1] Time-dependent discrete variable representations for quantum wave packet propagation

E. Sim and N. Makri*

J. Chem. Phys. 102, 5616 (1995). LINK