Students' Presentations

Y. Kim, K. Burke, E. Sim, "Energy predictions of HF-DFT in periodic systems" Accelerating Improvements in Density Functional Theory, CECAM-HQ-EPFL, Lausanne, Switzerland (August 21-25, 2023)

S. Song, S. Vuckovic, K. Burke, E. Sim, "Practical Density-Corrected DFT Functional" 12th Triennial Congress of the World Association of Theoretical and Computational Chemists, Vancouver, Canada (July 5, 2022)

Y. Kim, D. Kim, M. Cho, E. Sim, "Vacancies: Meta-Stabilization for Phase-Change Memory" 12th Triennial Congress of the World Association of Theoretical and Computational Chemists, Vancouver, Canada (July 5, 2022)

S. Nam, E. Sim, "Separation of density-driven error and functional error of density functional theory calculations via Kohn-Sham inversion" 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Tromsø, Norway (July. 11-17, 2019)

S. Song, E. Sim, "Density sensitivity analysis of DFT: Measurement and Practical Solution" 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Tromsø, Norway (July. 11-17, 2019)

S. Song, K. Burke, E. Sim, "Correction abnormal DFT calculation via density correction" International Symposium on Ab Initio Electron Dynamics Simulations, Tsukuba, Japan (Nov. 14-16, 2018)

S. Song, M. Kim, E. Sim, "Correcting DFT problems for the spin-state of transition metal complexes" The 21st Asian Workshop on First-Principles Electronic Structure Calculations, KAIST, Daejeon (Oct. 29-31, 2018)

Y. Kim, S. Song, E. Sim, "Non-Covalent Interactions in Density Functional Calculations" The 21st Asian Workshop on First-Principles Electronic Structure Calculations, KAIST, Daejeon (Oct. 29-31, 2018)

M. Kim, E. Sim, "Abnormalities in Density Functional Calculations on Ions and Radicals and its solution: Density-Corrected Density Functional Theory" The 21st Asian Workshop on First-Principles Electronic Structure Calculations, KAIST, Daejeon (Oct. 29-31, 2018)

S. Nam, E. Sim, "Computational approach to self-assembly mechanism of tyrosyl bolaamphiphilic molecules." International Symposium on Advanced Molecular Sciences,  Shanghai, China (Oct. 9-12, 2018)

S. Nam, E. Sim, "Conformation and optical properties of meso-meso linked Zn(ll) porphyrin arrays through coarse-grained local structure library sampling method" International Symposium on Advanced Molecular Sciences,  Shanghai, China (Oct. 9-12, 2018)

Y. Kim, S. Song, E. Sim,  "Benchmark calculation of radical stabilization energy in DFT" International Symposium on Advanced Molecular Sciences,  Shanghai, China (Oct. 9-12, 2018)

Y. Kim, S. Song, E. Sim, "Theoretical approach to the reactivity trend of inverse electron demand diels-alder reactions" International Symposium on Advanced Molecular Sciences,  Shanghai, China (Oct. 9-12, 2018)

Y. Kim, S. Song, E. Sim, "Theoretical approach to the Driving force of Inverse Electron Demand Diels-Alder Reactions through Ru2+ ion attached Diphenyl Tetrazines" Korea-Japan Molecular Science Symposium Busan, Korea (July 10, 2017)

H. Kim, E. Sim, "TBA," Korea-Japan Molecular Science Symposium Busan, Korea (July 10, 2017)

S. Song, M. Kim, E. Sim, "Is the hybrid functional the only solution for the spin-crossover complexes?" Korea-Japan Molecular Science Symposium Busan, Korea (July 10, 2017)

S. Song, M. Kim, E. Sim, "How to obtain accurate adiabatic energy gap of transition metal complexes with standard DFT" IPAM, UCLA, LA, CA, USA  (Aug. 22, 2016)

S. Song, E. Sim, "Importance of error decomposition in empirical density functionals" RUTGERS (TD)DFT Student Seminar Series, Online & Newark, NJ, USA (July 13, 2021)

S. Song, E. Sim, "Reliable prediction of the Reaction Barrier Height with HF-DFT" American Physical Society, LA, CA, USA (Mar. 5, 2018)

S. Nam, D. Kim, E. Sim, "Conformational Analysis of meso-meso Directly-Linked Porphyrin Arrays by Coarse-Grained Local Structure Library Sampling Method" Korea-Japan Molecular Science Symposium Busan, Korea (July 11, 2017)

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

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. 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, "Importance of DFT Error Classification" 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)

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. 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, "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)

S. Lee, Y. Kim, E. Sim, "Active Site Determination in Embedding Calculations: A Density Sensitivity and Orbital Localization Approach" 133rd General Metting 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)

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)

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)

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

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

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