Publications
[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*
Submitted (2024),
[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(9), 4851-4857 (Jan. 30, 2024)
[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 (May 15, 2024)
[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, 746-754 (Feb. 7, 2024)
[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 (Apr., 2024)
[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 (Nov. 15, 2023)
[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(41), 9230–9237 (Oct. 19, 2023)
[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*
Mater. Today., 68, 62-73 (Sept., 2023)
In the media :
[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, 438-445 (Nov. 25, 2023)
[91] Inside Back Cover: 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 (Aug. 14, 2023)
In the Media:
[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 (Feb. 13, 2023)
[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 Materials in Medicine, 4, 493-503 (Mar. 11, 2023)
[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(12), 20758-20769 (Dec. 27, 2022)
[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(11), 2159-2165 (Nov. 7, 2022) LINK
[86] Improving Results by Improving Densities: Density-Corrected Density Functional Theory
E. Sim*, S. Song, S. Vuckovic, and K. Burke
J. Am. Chem. Soc., 144(15), 6625-6639 (Apr. 20, 2022, Invited) LINK
[85] 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(4), 514-522 (Apr., 2022, Invited) BKCS special issue: Advances of Physical Chemistry in Korea
[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*
Carbon, 188, 305-314 (Mar., 2022)
[83] Density-corrected DFT explained: Questions and answers
S. Song, S. Vuckovic, E. Sim*, and K. Burke
J. Chem. Theo. Comp. 18(2), 817-827 (Feb. 8, 2022)
[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*
Nano Lett., 21(20), 8554–8562 (Oct. 27, 2021)
[81] Frontispiece: Superatom-in-Superatom [RhH@Ag24(SPhMe2)18]2− Nanocluster
H. Yi†, S.M. Han†, S. Song†, M. Kim, E. Sim*, and D. Lee*
In the Media
[80] KS-pies: Kohn-Sham Inversion Toolkit
S. Nam, R.J. McCarty, H. Park, and E. Sim*
J. Chem. Phys., 154(12), 124122 (Mar. 28, 2021)
[79] Explaining and Fixing DFT Failures for Torsional Barriers
S. Nam, E. Cho, E. Sim*, and K. Burke
J. Phys. Chem. Lett., 12(11), 2796–2804 (Mar. 25, 2021)
[78] Density Sensitivity of Empirical Functionals
S. Song, S. Vuckovic, E. Sim*, and K. Burke
J. Phys. Chem. Lett., 12(2), 800–807 (Jan. 21, 2021)
[77] Measuring density-driven errors using Kohn-Sham inversion
S. Nam, S. Song, E. Sim*, and K. Burke
J. Chem. Theory Comput., 16(8) 5014–5023 (Aug. 11, 2020)
[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, and E. Sim*
Chem. Sci., 11, 6248-6255 (June 28, 2020)
[75] Density functional analysis: The theory of density-corrected DFT
S. Vuckovic, S. Song, J. Kozlowski, E. Sim*, and K. Burke
J. Chem. Theo. Comp., 15(12), 6636-6646 (Dec. 10, 2019)
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