Students' Presentations

J. Jeong, M. Lee, E. Sim, "Reaction Exploration for Training General Machine Learning interatomic Potentials" 135th General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 23-25, 2025)

S. Kim, Y. Kim, E. Sim, "Adsorption Energies on Transition Metal Surfaces: Density-Corrected DFT" 135th General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 23-25, 2025)

B. Kim, E. Sim, "Confinement Effects on Water Studied by Molecular Dynamics: OH Bond Contraction and Electronic Structure Analysis" 135th General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 23-25, 2025)

S. Kim, E. Sim, "Unveiling Density-Corrected Density Functional Theory: A One-Electron System Approach" 135th General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 23-25, 2025)

J. Shin, E. Sim, "Density-Corrected DFT for Dipole Moment" 135th General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 23-25, 2025)

S. Lee, E. Sim, "Exploring Active Spaces through Density Sensitivity in Multi-level Theory" 135th General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 23-25, 2025)

Y. Kim, E. Sim, "Performance of Density- and Dispersion-Corrected Density Functional Theory for Some Solids" 135th General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 23-25, 2025)

M. Lee, E. Sim, "Rectifying DFT through Dual Approach to Density and Dispersion" 135th General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 23-25, 2025)

S. Kim, E. Sim, "Misconceptions about Hartree-Fock Density and Correct Understanding of Density-Corrected Density Functional Theory" 2025 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 이화여자대학교 (Feb 7. 2025)

B. Kim, E. Sim, "Molecular Dynamics Simulation of Confined Water" 2025 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 이화여자대학교 (Feb 7. 2025)

S. Lee, E. Sim, "Determining  Active  Sites  through  Atomic  Density  Sensitivity" 2025 신촌지역 화학과 대학원생 공동 워크샵 (Jan 23. 2025)

J. Shin, E. Sim, "Application of HF-DFT to the dipole moments of linear molecules" TMCQ2024 (International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes), KIAS, Seoul, Korea (July 8-12, 2024)

S. Kim, E. Sim, "Navigating Density Sensitivity Behaviour Across Functional Rungs" TMCQ2024 (International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes), KIAS, Seoul, Korea (July 8-12, 2024)

S. Lee, E. Sim, "Determining Active Sites through Density Sensitivity in Embedding Theory" TMCQ2024 (International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes), KIAS, Seoul, Korea (July 8-12, 2024)

B. Kim, E. Sim, "Determinant of successful basis set extrapolation of HF-DFT " TMCQ2024 (International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes), KIAS, Seoul, Korea (July 8-12, 2024)

M. Lee, B. Kim, E. Sim, "Resolving dispersion corrections with density-corrected DFT" TMCQ2024 (International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes), KIAS, Seoul, Korea (July 8-12, 2024)

M. Lee, B. Kim, Y. Kim, E. Sim, "Density and Dispersion Corrected Density Functional Theory" 133rd General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

B. Kim, Y. Kim, E. Sim, "Basis Set Extrapolation of HF/ROHF-DFT" 133rd General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

Y. Kim, E. Sim, "Comparison of The Performance of HF-DFT with vdW-functionals in Condensed Phase Calculations" 133rd General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

J. Shin, Y. Kim, E. Sim, "Hartree-Fock DFT for Dipole Moments" 133rd General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

S. Kim, Y. Kim, E. Sim, "Exploring Jacob’s Ladder: Density Sensitivity in Density-Corrected Density Functional Theory" 133rd General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

S. Lee, Y. Kim, E. Sim, "Active Site Determination in Embedding Calculations: A Density Sensitivity and Orbital Localization Approach" 133rd General Meeting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

Y. Kim, E. Sim, "HF-DFT Transferability in Solid-State Chemistry: A Case Study of CO-NaCl(100)" 2024 신촌지역 화학과 대학원생 공동 워크샵 (February 25. 2024)

M. Lee, E. Sim, "Density and Dispersion Aspects in Dual-Calibrated Density Functional Theory" 2024 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 서강대학교 (Jan 11. 2024)

S. Lee, E. Sim, "Determining Active Sites through Density Sensitivity in Projection Based Embedding" 2024 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 서강대학교 (Jan 11. 2024)

S. Kim, Y. Kim, E. Sim, "Basis Set Superposition Error and Counterpoise Correction in Hartree-Fock DFT" 132nd General Meeting of the Korean Chemical Society, Kimdaejung Convention Center, Gwangju, Korea (Oct 25-27, 2023)

B. Kim, Y. Kim, E. Sim, "Complete Basis Set Limit of HF-DFT" 132nd General Meeting of the Korean Chemical Society, Kimdaejung Convention Center, Gwangju, Korea (Oct 25-27, 2023)

J. Shin, M. Sim, S. Lee, Y. Kim, E. Sim, "Density-Corrected DFT for Molecular Properties: Dipole Moment" 132nd General Meeting of the Korean Chemical Society, Kimdaejung Convention Center, Gwangju, Korea (Oct 25-27, 2023)

M. Lee, M. Sim, E. Sim, "Dispersion Corrections to Density-Corrected Density Functional Theory: DC2-DFT" 132nd General Meeting of the Korean Chemical Society, Kimdaejung Convention Center, Gwangju, Korea (Oct 25-27, 2023)

Y. Kim, E. Sim, "Transferability of HF-DFT to Periodic Systems" 132nd General Meeting of the Korean Chemical Society, Kimdaejung Convention Center, Gwangju, Korea (Oct 25-27, 2023)

S. Lee, E. Sim, "Improving Efficiency of Quantum Chemical Computations through Density Sensitivity of Atoms" 132nd General Meeting of the Korean Chemical Society, Kimdaejung Convention Center, Gwangju, Korea (Oct 25-27, 2023)

M. Lee, M. Sim, E. Sim, "Dispersion Corrections to Density-Corrected Density Functional Theory: DC2-DFT" 140th Summer Symposium of Korean Chemical Society-Physical Chemistry Division, Hanhwa Resort, Busan, Korea (June 19-21, 2023)

Y. Kim, E. Sim, "Energy Prediction of HF-DFT in ICE Structures" 140th Summer Symposium of Korean Chemical Society-Physical Chemistry Division, Hanhwa Resort, Busan, Korea (June 19-21, 2023)

S. Lee, S. Song, E. Sim, "Improving the Efficiency of Quantum Chemical Computations through Atomic Orbital Space Segmentation" 140th Summer Symposium of Korean Chemical Society-Physical Chemistry Division, Hanhwa Resort, Busan, Korea (June 19-21, 2023)

M. Sim, Y. Kim, S. Song, E. Sim, "Density-Corrected DFT for Large Systems: Hartree-Fock Perturbative Correction DFT" 140th Summer Symposium of Korean Chemical Society-Physical Chemistry Division, Hanhwa Resort, Busan, Korea (June 19-21, 2023)

H. Yu, S. Song, S. Nam, K. Burke, E. Sim, "Investigating the Impact of Spin Contamination in Open-Shell Hartree-Fock DFT" 140th Summer Symposium of Korean Chemical Society-Physical Chemistry Division, Hanhwa Resort, Busan, Korea (June 19-21, 2023)

Y. Kim, D. Kim, M. Cho, E. Sim, "Metastabilization in Phase Change Memory: A Crucial Role of Vacancies" 131st General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 26-28, 2023)

S. Lee, S. Song, E. Sim, "Improving the Efficiency of Quantum Chemical Computations through Atomic Orbital Space Segmentation" 131st General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 26-28, 2023)

M. Sim, S. Song, E. Sim, "Density-Corrected DFT for Large Systems" 131st General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 26-28, 2023)

M. Sim, Y. Kim, E. Sim, "Density-Corrected DFT for Large Molecular Systems" 132nd General Meeting of the Korean Chemical Society, Kimdaejung Convention Center, Gwangju, Korea (Oct 25-27, 2023)

H. Yu, E. Sim, "Investigating the Impact of Spin Contamination on the Accuracy of UHF-DFT Calculations" 131st General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 26-28, 2023)

H. Yu, S. Song, E. Sim, "Spin Contamination Issue in DC(HF)-DFT" 2023 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 연세대학교 (Jan 5. 2023)

M. Sim, S. Song, E. Sim, "Density-Corrected DFT for Large Systems: Hartree-Fock Perturbative Corrected-DFT" 2023 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 연세대학교 (Jan 5. 2023)

S.C. Lee, Y.S. Kim, Y.J. Kim, E. Sim, "Identifying Synthesis Mechanism of a Scorpionate type Catalyst for Synthesis of Cyclic Carbonates using Internal Epoxides and CO2 at Ambient Conditions" 대한화학회 물리화학분과회 여름심포지엄 한화리조트 해운대 (June 27-29. 2022)

H. Yu, S. Song, E. Sim, "DC(HF)-DFT for Open-Shell Systems" 대한화학회 물리화학분과회 여름심포지엄 한화리조트 해운대 (June 27-29. 2022)

S.H. Lee, S. Song, E. Sim, "Exploring Density Errors in DFT with Real Space Segmentation" 대한화학회 물리화학분과회 여름심포지엄 한화리조트 해운대 (June 27-29. 2022)

M. Sim, S. Song, E. Sim, "Density-Corrected DFT for Large Systems: Hartree-Fock Perturbative Corrected-DFT" 대한화학회 물리화학분과회 여름심포지엄 한화리조트 해운대 (June 27-29. 2022)

Y. Kim, D. Kim, M. Cho, E. Sim, "Role of Vacancies in Phase Change Materials" 제129회 대한화학회 학술발표회 제주국제컨벤션센터 (April 13-15. 2022)

Y. Kim, S. Kim, H. Kim, E. Sim, "Ultrafast Carrier-Lattice Interactions & Interlayer Modulations of Bi2Se3: A Density Functional Theory Study" 대한화학회 물리화학분과회 여름심포지엄 한화리조트 해운대 (June 27-29. 2022)

Y. Kim, E. Sim, "Vacancies in Phase Change Materials" 2022 신촌지역 화학과 대학원생 공동 워크샵 (February 7-8. 2022)

S.C. Lee, E. Sim, "ML-XC Functional Targeting Decomposed Errors" 2022 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 온라인 (Jan 4. 2022)

Y. Kim, E. Sim, "Role of Vacancies in Phase Transition Materials" 2022 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 온라인 (Jan 4. 2022)

Y. Kim, S. Song, E. Sim, "DFT Functional Dependency on Graphene-Related Materials" 대한화학회 BEXCO (Oct 13-15. 2021)

S.C. Lee, S. Song, E. Sim, "Machine-Learned XC Functional with Decomposed Error Target" 대한화학회 BEXCO (Oct 13-15. 2021)

H. Yu, S. Song, E. Sim, "Constrained Unrestricted Hartree-Fock Based Double-Hybrid Density Functional Approximation: cuBL1p" 대한화학회 BEXCO (Oct 13-15. 2021)

H. Park, E. Sim, "Molecular Dynamics Study of the Unique Behavior of the Confined Water" 대한화학회 물리화학분과회 온라인&라마다프라자 제주 (July 11-14, 2021)

Y. Kim, S. Song, E. Sim, "DFT Functional Dependency on Single and Twisted Bilayer Graphene" 대한화학회 물리화학분과회 온라인&라마다프라자 제주 (July 11-14, 2021)

S.C. Lee, S. Song, E. Sim, "ML-based exchange-correlation functional targeted decomposed errors" 대한화학회 물리화학분과회 온라인&라마다프라자 제주 (July 11-14, 2021)

H. Yu, S. Song, E. Sim, "Treating Spin-Contaminated Systems with Restricted Open-Shell Hartree Fock Orbitals" 대한화학회 물리화학분과회 온라인&라마다프라자 제주 (July 11-14, 2021)

S. Nam, E. Sim, "KS-pies: An Open-Source Program for Kohn-Sham Inversion" 대한화학회 온라인&수원컨벤션센터 (April 23, 2021)

H. Park, E. Sim, "TD-DFT error decomposition" 대한화학회 온라인&수원컨벤션센터 (April 23, 2021)

Y. Kim, S. Song, E. Sim, "A DFT Study for Single and Bilayer Graphene Material" 대한화학회 온라인&수원컨벤션센터 (April 23, 2021)

S.C. Lee, S. Song, E. Sim, "Machine learning based exchange-correlation functional with decomposed error correction" 대한화학회 온라인&수원컨벤션센터 (April 23, 2021)

H. Yu, S. Song, E. Sim, "Improved Double-Hybrid Density Functional with Restricted Open-Shell Hartree-Fock Orbitals" 대한화학회 온라인&수원컨벤션센터 (April 23, 2021)

S. Song, E. Sim, "Why Additional Corrections Terms Compensate DFA? " 대한화학회 BEXCO (Oct 13-15. 2021)

S. Song, E. Sim, "Empirical Density Corrected Density Functional Approximation: BL1p" 대한화학회 물리화학분과회 온라인&라마다프라자 제주 (July 11-14, 2021)

S. Song, E. Sim, "Improving Empirical Density Functionals via DC-DFT" 대한화학회 온라인&수원컨벤션센터 (April 22, 2021)

S. Song, E. Sim, "Contamination from density-driven errors: Pitfalls in optimizing empirical Functionals" 2021 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 온라인 (Jan 26. 2021)

S. Song, E. Sim, "Importance of DFT Error Classification" 대한화학회 온라인&수원컨벤션센터 (July 7, 2020)

S. Nam, E. Sim, "On the Reliability of Kohn-Sham Inversion Methods to Density-Driven Error Calculation," 대한화학회 온라인&수원컨벤션센터 (July 7, 2020)

E. Cho, S. Song, E. Sim, "Accurate Description of Torsional Energy Profile using Density-Corrected Density Functional Theory" 대한화학회 물리화학분과회 Busan, Korea (July 8, 2019)

H. Park, E. Sim, "DFT Error Decomposition of Density-Insensitive Reaction Databases" 대한화학회 물리화학분과회 Busan, Korea (July 8, 2019)

E. Cho, S. Song, E. Sim, "Accurate Description of Torsional Energy Profile using Density-Corrected Density Functional Theory" 대한화학회 수원컨벤션센터 (April 19, 2019)

S. Nam, E. Sim, "Correcting Approximate Density Functionals by Parts" 대한화학회 수원컨벤션센터 (April 19, 2019)

S. Song, E. Sim, "Density Sensitivity Analysis of DFT: Measurement and Practical Solution" 대한화학회 수원컨벤션센터 (April 18, 2019)

Y. Kim, S. Song, E. Sim, "Radical Stabilization Energy of Carbon-Centered Radicals in Density Functional Theory" 대한화학회 ICCJEJU (April 20, 2018)

H. Kim, E. Sim, "Optoelectronic Properties of CdSe Nanocrystal Solids" 대한화학회 ICCJEJU (April 20, 2018)

S. Song, E. Sim, "Accurate prediction of reaction barrier height by analyzing DFT errors" 대한화학회 ICCJEJU (April 20, 2018)

S. Yoon, E. Sim, "Detection of explosive nitro aromatics by lead(II) complexes : Experimental and theoretical rationalization" 대한화학회 ICCJEJU (April 20, 2018)

S. Nam, E. Sim, "Simplified Model for Soft-Wall Ion Channel" 대한화학회 ICCJEJU (April 19, 2018)

H. Park, Y. Kim, E. Sim, "Benchmarking calculation of weak interaction using Density-Corrected Density Functional Theory" 계산화학 에디슨 SW 활용 경진대회, KT인재개발원(대전), KISTI EDISON (February 23, 2018)

S. Yoon, E. Sim, "Design of self-transforming nanosheets to helices" 대한화학회 KINTEX (April 20, 2017)

H. Kim, E. Sim, "Optoelectronic studies of Bare and Ligand capped CdSe" 대한화학회 KINTEX (April 20, 2017)

S. Nam, E. Sim, "Reaction between molybdenum and hydrogen sulfide in gas phase" 대한화학회 KINTEX (April 20, 2017)

T. Oh, E. Sim, "Disorderly synthesized nanocrystals with Disordered distribution cause Disorder energy" 대한화학회 KINTEX (April 20, 2017)

S. Song, M. Kim, E. Sim, "Single molecular spin crossover materials: accurate prediction of stable spin state using standard DFT" 대한화학회 KINTEX (April 20, 2017)

S. Song, M. Kim, E. Sim, "Correcting Standard DFT open-shell problem: Transition Metal complexes" 대한화학회 물리화학분과회 Busan, Korea (July 11, 2016)

S. Yoon, E. Sim, "Design of Self-transforming nanosheets to helical structures" 대한화학회 물리화학분과회 Busan, Korea (July 11, 2016)

H. Kim, M. Kim, E. Sim, "Optoelectronic Properties of CdSeNanocrystal Solids" 대한화학회 물리화학분과회 Busan, Korea (July 11, 2016)

S. Nam, E. Sim, "Origin of Hydrophobicity : Interface Between Water and Hydrophobic Molecules" 대한화학회 물리화학분과회 Busan, Korea (July 11, 2016)

S. Nam, E. Sim, "Density Functional Theory Study of Tyr-C7 Self-Assembly Size in Methanol, Ethylene Glycol and 1,3-propanediol" 대한화학회 KINTEX (April 20, 2016)

S. Song, E. Sim, "Determination of molecular electron delocalization for conjugated system" 대한화학회 KINTEX (April 20, 2016)

O. Choi, E. Sim, "Carrier Mobility in Nanocrystal Arrays" 대한화학회 KINTEX (April 20, 2016)

S. Yoon, E. Sim, "Self-assembly control of helical structure by defect designed nanosheet" 대한화학회 KINTEX (April 20, 2016)

H. Kim, M. Kim, E. Sim, "Optoelectronic studies of Bare and Ligand capped CdSe" 대한화학회 KINTEX (April 20, 2016)

M. Kim, H. Kim, E. Sim, "Electron Injection Mechanism of Oxide Insulator-Cathode Buffer Layer System" 대한화학회 KINTEX (April 20, 2016)