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2016 -

[75] S. Vuckovic, S. Song, J. Kozlowski, E. Sim, K. Burke, "Density functional analysis: The theory of density-corrected DFT," (in revision, 2019). arXiv

[74] S.H. Lee, S. Song, J. Park, E. Sim, J. Yang, and D. Kim, "Conformational Heterogeneity in Large Macrocyclic Thiophenes," J. Phys. Chem. Lett., 10(14), 4136-4141 (accepted on July 8, 2019). LINK

[73] Y. Kim, S. Song, E. Sim,* and K. Burke, "Halogen and Chalcogen Binding Dominated by Density-Driven Errors," J. Phys. Chem. Lett., 10(2), 295–301 (Jan. 17, 2019). LINK

[72] H. Park, Y. Kim, and E. Sim,* "Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory," J. Kor. Chem. Soc. (in press, 2019).

[71] E. Sim,* S. Song, and K. Burke,* "Quantifying Density Errors in DFT," J. Phys. Chem. Lett., 9, 6385−6392 (Oct. 18, 2018). Spotlights: Volume 9, Issue 22 LINK arXiv

[70] S. Im, E. Sim, and D. Kim,* "Microscale Heat Transfer and Thermal Extinction of a Wire-grid Polarizer," Sci. Rep., 8, 14973 (accepted on Sept. 24, 2018) LINK

[69] S. Lee, S. Ham, S. Nam, N. Aratani, A. Osuka,* E. Sim,* and D. Kim,* "Investigation and Control of Single Molecular Structures of meso-meso Linked Long Porphyrin Arrays," J. Phys. Chem. B, 122(19), 5121-5125 (Online on Apr 26, 2018) LINK

[68] S. Song, M.-C. Kim, E. Sim,* A. Benali, O. Heinonen, and K. Burke, "Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes," J. Chem. Theo. Comp., 14(5), 2304-2311 ( Accepted, Apr. 3 2018, Letter) arXiv LINK

[67] T. Chattopadhyay,* S. Chatterjee, I. Majumder, S. Ghosh, S. Yoon, and E. Sim,* "Fluorometric Detection of Nitroaromatics by Fluorescent Lead Complexes: A Spectroscopic Assessment of Detection Mechanism," Spectrochim. Acta. A Mol. Biomol. Spectrosc., 194, 222-229 (Online on Jan. 16, 2018) LINK

[66] J. Park, S. Song, C. Shim, Y. Yang, S. Weber, E. Sim,* and Y. S. Kim,* "Ion Specificity on Electric Energy Generated by Flowing Water Droplet," Angew. Chem. Int. Ed., 57, 2091-2095 (Jan. 18, 2018) LINK

[65] C. Lee, E. Sim, D. Kim,* "Effect of Nanogap-based Light-Matter Colocalization on the Surface Plasmon Resonance Detection," J. Lightwave Technol., 35(21), 4721-4727 (Nov. 1, 2017) LINK

[64] J. Park, S. Song, Y. Yang, S.-H. Kwon, E. Sim,* Y. S. Kim,* “Identification of Droplet-flow-induced Electric Energy on Electrolyte–Insulator–Semiconductor Structure," J. Am. Chem. Soc., 139 (32), 10968–10971 (Publication Date (Web): July 28, 2017, Communication). LINK

[63] A. Wasserman,* J. Nafziger, K. Jiang, M.-C. Kim, E. Sim,* and K. Burke,* “The Importance of Being Inconsistent,” Annu. Rev. Phys. Chem., 68, 555–581 (May 2017, invited) LINK

[62] C. Lee, E. Sim, and D. Kim,* “Blazed Wire-grid Polarizer for Plasmon-enhanced Polarization Extinction: Design and Analysis.” Opt. Exp., 25(7), 8098-8107 (April 3, 2017) LINK

[61] J. Kwak,† S. S. Nam,† J. Cho, E. Sim,* and S.-Y. Lee,* “Interior-filled Self-assemblies of Tyrosyl Bolaamphiphiles Regulated by Hydrogen Bonds.” Phys. Chem. Chem. Phys., 19, 10274-10281 (Online on March 24, 2017) 2017 PCCP HOT Articles LINK

[60] H. Chung, S. I. Jung, H. J. Kim, W. Cha, E. Sim, D. Kim, W.-K. Koh* and J. Kim,* “Composition-dependent Hot Carrier Relaxation Dynamics in Cesium Lead Halide (CsPbX3, X=Br and I) Perovskites Nanocrystals.”Angew. Chem. Int. Ed., 129, 4224-4228 (Accepted on Jan. 30, 2017) LINK

[59] S. Song, M. Han, and E. Sim,* "Computation of Electron Delocalization for Extended Cyclic Conjugated Molecules," Aust. J. Chem., 69, 999-1004 (Aug. 22, 2016, invited). LINK

[58] 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,* "Pore Dilation Increases the Bicarbonate Permeability of CFTR, ANO1, and Glycine Receptor Anion Channels," J. Physiol., 594, 2929–2955 (June 1, 2016). Editor's Choice LINK

[57] S. Ham. J.-E. Lee, S. Song, X. Peng, T. Hori, N. Aratani, A. Osuka,* E. Sim,* D. Kim* "Direct Observation of Structural Properties and Fluorescent Trapping Sites in Macrocyclic Porphyrin Arrays at the Single-molecule Level," Phys. Chem. Chem. Phys., 18, 3871-3877 (Jan. 8, 2016). LINK

2011 - 2015

[56] W. Kim, J. Sung, K. H. Park, H. Shimizu, M. Imamura, M. Han, E. Sim*, M. Iyoda*, and D. Kim*, "The Role of Linkers in the Excited-State Dynamic Planarization Processes of Macrocyclic Oligothiophene 12-Mers," J. Phys. Chem. Lett. 6, 4444-4450 (published on Oct. 23, 2015) LINK

[55] M.-C. Kim, H. Park, S. Son, E. Sim*, and K. Burke, “Improved DFT Potential Energy Surfaces via Improved Densities,” J. Phys. Chem. Lett. 6, 3802-3807 (accepted on Sept. 8, 2015) LINK

[54] K. H. Park, P. Kim, W. Kim, H. Shimizu, M. Han, E. Sim,* M. Iyoda,* and D. Kim*, “Excited-State Dynamic Planarization of Cyclic Oligothiophenes in the Vicinity of a Ring-to-Linear Excitonic Behavioral Turning Point”, Angew. Chem.-Int. Ed. 127, 12902-12907 (accepted on July 22, published on Aug. 31, 2015) LINK

[53] J. Kwak, O. Choi, E. Sim*, and S.-Y. Lee*, "Evaluation of Photoluminescence Quenching for Assessing the Binding of Nitroaromatic Compounds to a Tyrosyl Bolaamphiphile Self-Assembly", Analyst 140, 5354 (accepted on May. 28, 2015, published on Aug. 07, 2015) LINK

[52] M. Han, J. Hyun, and E. Sim*, "Self-Rolled Nanotubes with Controlled Hollow Interiors by Patterned Grafts", Soft Matter 11, 3714-3723 (accepted on Mar. 25, 2015) LINK

[51] E. Sim*, M.-C. Kim, and K. Burke, "Dissociation Curves of Diatomic Molecules: A DC-DFT Study", AIP Conf. Proc. 1702, 090036 (2015) LINK

Density Corrected Density Functional Theory50
[50] M.-C. Kim, E. Sim*, and K. Burke "Ions in solution: Density Corrected Density Functional Theory (DC-DFT)", J. Chem. Phys. 140, 18A528 (invited, printed on May 14, 2014) Featured article of a special issue of the Journal of Chemical Physics celebrating 50 years of DFT, Cover LINK DC-DFT

[49] M.-C. Kim, E. Sim*, and K. Burke "Understanding and Reducing Errors in Density Functional Calculations", Phys. Rev. Lett. 111, 073003 (published on web Aug. 15, 2013) LINK DC-DFT

[48] M. Han, J. Hyun, and E. Sim*, "Formation of Rigid Organic Nanotubes with Controlled Internal Cavity based on Frustrated Aggregate Internal Rearrangement Mechanism", J. Phys. Chem. B 117(25), 7763-7770 (printed on June 27, 2013, published on web May 17, 2013) LINK

[47] M. Han, and E. Sim*, "Surface Graft Configuration Dependency of the Morphologies of Heterosurface Sheet Polymers", J. Phys. Chem. B 116(19), 5771-5776 (printed on May 17, 2012, published on web May 7, 2012) LINK

[46] J. Lee, O. Choi, and E. Sim*, "Nonmonotonic Size-Dependent Carrier Mobility in PbSe Nanocrystal Arrays", J. Phys. Chem. Lett. 3(6), 714-719 (printed on March 15, 2012, published on web Feb. 27, 2012) LINK

[45] M. Han and E. Sim*, "Formation of Tubular Scrolls with Controlled Internal Cavity", J. Phys. Chem. B 116(6), 1796-1801 (printed on Feb. 16, 2012, published on web Feb. 6, 2012) LINK

[44] M. Han, M. Hong, and E. Sim*, "Influence of the Block Hydrophilicity of AB2 Miktoarm Star Copolymers on Cluster Formation in Solutions", J. Chem. Phys. 134 (20), 204901 (May 23, 2011) LINK

[43] J. Jang, S. Jeong, J Seo, M.-C. Kim, E. Sim, Y. Oh, S. Nam, B. Park and J. Cheon, "Ultrathin Zirconium Disulfide Nanodiscs", J. Am. Chem. Soc. 133 (20), 7636-7639 (Communication: May 3 , 2011) LINK

[42] M.-C. Kim, E. Sim*, and K. Burke, "Avoiding Unbound Anions in Density Functional Calculations". J. Chem. Phys. 134(17), 171103 (Communication: May 5. 2011) Most Accessed Communications of J. Chem. Phys. in 2013 LINK DC-DFT

2006 - 2010

[41] H. Kim, O. Choi, and E. Sim*, "Pathway Analysis on DNA Charge Transfer through Adenine and Guanine Bridges", J. Phys. Chem. C 114(48), 20394-20400 (Jul. 23. 2010, invited) LINK

[40] H. Kim and E. Sim*, "Degree of Coherence of Single-Component Molecular Wires: Dependence on Length, Coupling Strength, and Dissipative Medium", J. Phys. Chem. C 114(2), 1312-1316 (Jan. 21, 2010) LINK

[39] K. Kim, Y. Oh, K. Ma, E. Sim, and D. Kim*, "Plasmon-enhanced total internal reflection fluorescence by momentum mismatched surface nanostructures", Opt. Lett. 34(24), 3905-3907, (Dec. 15, 2009) LINK

[38] J.-K. Kim, E. Lee, M.-C. Kim, E. Sim and M. Lee*, "Reversible Transformation of Helical Coils and Straight Rods in Hollow Cylindrical Assembly of Elliptical Macrocycles", J. Am. Chem. Soc. 131(49), 17768-17770, (Nov. 18, 2009) LINK

[37] H. Kim and E. Sim*, "Distance dependent charge transfer mechanism in adenine bridging DNA sequences", Curr. Appl. Phys. 9(4), e276-e279, (Jul. 2, 2009, invited) LINK

[36] E. Sim*, M. Han, J. Beckers, and S. de Leeuw, "Local Structure Invariant Potential for InxGa1-xAs Semiconductor Alloys", B. Korean Chem. Soc. 30(4), 857-862 (Apr. 20, 2009) LINK

[35] V. R. Naidu, M.-C. Kim, J.-m. Suk, H.-J. Kim, M. Lee, E. Sim*, and K.-S. Jeong*, "Biased Helical Folding of chiral Oligoindole Foldamers", Org. Lett. 10(23), 5373-5376 (Dec. 4, 2008) LINK

[34] D.-J. Hong, E. Lee, J.-K. Lee, W.-C. Zin, M. Han, E. Sim, and M. Lee*, "Stepped Strips from Self-Organization of Oligo(p-phenylene) Rods with Lateral Dendritic Chains", J. Am. Chem. Soc. 130(44), 14448-14449 (Nov. 5, 2008) LINK

[33] K. Yoo, C. Jun, C. Choi, and E. Sim*,"Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst", B. Korean Chem. Soc. 29(10), 1920-1926, (Oct. 20, 2008) LINK

[32] M. Lee, H. Kim, D. Kim*, and E. Sim*, "Coherence length determination of meso-meso linked porphyrin arrays based on forward-backward pair trajectory analysis", J. Phys. Chem. A 112, 5040-5045, (Jun. 12, 2008) LINK

Double-Stranded Helical Organization31
[31] H.-J. Kim, E. Lee, M. G. Kim, M.-C. Kim, M. S. Lee*, and E. Sim* , "Folding of Coordination Polymers into Double-Stranded Helical Organization", Chem. Eur. J. 14, 3883-3888, (Apr. 28, 2008) Cover Article LINK

[30] H. Kim and E. Sim* , "Distance dependent coherence variation in DNA charge transfer processes", J. Phys. Chem. B 112, 2557-2561, (Mar. 6, 2008) LINK

[29] D. Kim* and E. Sim, "Segmented coupled-wave analysis of a curved wire-grid polarizer", J. Opt. Soc. Am. A 25(3), 558-565, (Mar. 1, 2008) LINK

[28] S. Y. Moon, D. Kim*, and E. Sim, "Monte Carlo study of coherent diffuse photon transport in a homogeneous turbid medium: a degree-of-coherence based approach", Appl. Opt. 47, 336-345, (Jan. 20, 2008) LINK

[27] H. Kim, M. Lee, and E. Sim*, "Environment Dependent Coherence of a Short DNA Charge Transfer System", B. Korean Chem. Soc. 28, 607-612, (Apr. 20, 2007) LINK

[26] E. Sim* and H. Kim, "Analysis of bridge-mediated pathways for long-range charge transfer systems", J. Phys. Chem. B 110, 16803-16807, (Aug. 30, 2006) LINK

[25] E. Sim* and H. Kim, "Characterization of quantum dynamically significant paths of bridge-mediated charge transfer systems", J. Phys. Chem. B 110, 13642-13648, (Jul. 13, 2006) LINK

[24] H. Kim and E. Sim* , "Environmental effect on the relative contribution of the charge transfer mechanisms within a short DNA sequence", J. Phys. Chem. B 110, 631-636, (Jan. 12, 2006) LINK

[23] D. Ko, H. Kim, J.-H. Park, D. Kim* and E. Sim* , "Excitation Energy Transfer Rate Constants in meso-meso Linked Zn(II) Porphyrin Arrays with Energy Accepting 5,15-Bisphenylethynylated Zn(II) Porphyrin", B. Korean Chem. Soc. 26, 1505-1511 (Oct. 20, 2005) LINK

2000 - 2005

[22] 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*, "Effect of Conformational Heterogeneity on Excitation Energy Transfer Efficiency in Directly meso-meso Linked Zn(II) Porphyrin Arrays", J. Phys. Chem. B 109, 11223-11230, (Jun. 9, 2005) LINK

[21] E. Sim*, "Effect of the donor-bridge energy gap on the electron transfer mechanism in donor-bridge-acceptor systems", J. Phys. Chem. B 109, 11829-11835, (Jun. 16, 2005) LINK

[20] E. Sim*, J. Beckers, S. W. de Leeuw, M. F. Thorpe, and M. A. Ratner, "Parameterization of an anharmonic Kirkwood-Keating potential for AlxGa1-xAs alloys", J. Chem. Phys. 122, 174702, (May. 1, 2005) LINK

[19] E. Sim*, "Determination of the electron transfer mechanism through decomposition of the density matrix", J. Phys. Chem. B 108, 19093-19095, (Dec. 15, 2004) LINK

[18] E. Sim, J. Larkin, K. Burke, and C. W. Bock, "Testing the kinetic energy functional: Kinetic energy density as a density functional", J. Chem. Phys. 118, 8140-8148, (May 8, 2003) LINK

[17] D. Kim and E. Sim*, "Effects of grating wall profile on finite aperture polarisation filter", Electron. Lett. 39, 102-103, (Jan. 9, 2003) LINK

[16] C. J. Margulis, V. Guallar, E. Sim, R. Freisner, and B. J. Berne*, "A new semiempirical approach to study ground and excited states of metal complexes in biological systems", J. Phys. Chem. B 106, 8038-8046, (Jul.24, 2002) LINK

[15] E. Sim*, "Quantum dynamics for system coupled to slow baths: On-the-fly filtered propagator method", J. Chem. Phys. 115, 4450-4456, (Sep. 8, 2001) LINK

[14] G. Krilov, E. Sim and B. J. Berne*, "On the Bayesian approach to calculating time correlation functions in quantum systems; Reaction dynamics and spectroscopy", Chem. Phys. 268, 21-34, (Jun. 15, 2001) LINK

[13] E. Sim, G. Krilov and B. J. Berne*, "Quantum rate constants from short time dynamics: An analytic continuation approach", J. Phys. Chem. A, 105, 2824-2833, (Mar. 7, 2001) LINK

[12] G. Krilov, E. Sim and B. J. Berne*, "Quantum time correlation functions from complex time Monte Carlo simulations: A maximum entropy approach", J. Chem. Phys. 114, 1075-1088, (Jan. 15, 2001) LINK

[11] E. Sim, A. Z. Patashinski and M. A. Ratner, "Supercooling in 2D Lennard-Jones mixture glass model", J. Chem. Phys. 114, 9048-9058 (2001) LINK

Prior to 2000

[10] E. Sim*, M. A. Ratner and S. W. de Leeuw, "Molecular dipole chains II", J. Phys. Chem. 103, 8663-8670 (1999) LINK

[9] E. Sim, A. Z. Patashinski and M. A. Ratner, "Atomic glasses: Rearrangement processes", J. Chem. Phys. 110, 6519-6529, (1999) LINK

[8] E. Sim, A. Z. Patashinski and M. A. Ratner, "Glass formation and local disorder: Amorphization in planar clusters", J. Chem. Phys. 109, 7901-7906, (1998) LINK

[7] E. Sim, “Filtered propagator functional of quantum dissipative path integration”, short contribution to A Rigourous Mathematical Foundation of Functional Integration edited by Pierre Cartier and Cecile DeWitt-Morette (NATO ASI conference proceedings, 1997)

[6] E. Sim and N. Makri*, "Path integral simulation of charge transfer dynamics in photosynthetic reaction centers", J. Phys. Chem. B 101, 5446-5458, (1997) LINK

[5] E. Sim, "propagator functional of quantum dissipative path integration", A Rigourous Mathematical Foundation of Functional Integration (1997)

[4] E. Sim and N. Makri*, "Filtered propagator functional for iterative dynamics of quantum dissipative systems", Comput. Phys. Commun. 99, 335-354, (1997) LINK

[3] N. Makri,* E. Sim, M. Topaler, and D. E. Makarov, "Long-time quantum simulation of the primary charge separation in bacterial photosynthesis", Proc. Natl. Acad. Sci. USA 93, 3926-3931, (1996) LINK

[2] E. Sim and N. Makri*, "Tensor propagator with weight-selected paths for quantum dissipative dynamics with long-memory kernels", Chem. Phys. Lett. 249, 224-230, (1996) LINK

[1] E. Sim and N. Makri*, "Time-dependent discrete variable representations for quantum wave packet propagation", J. Chem. Phys. 102, 5616-5625, (1995) LINK

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