Students' Presentations

Y. Kim, M. Sogal, M. Lee, E. Sim, K. Burke, "Density- and Dispersion-Corrected DFT" 7th SoCal TheoChem Symposium, La Jolla, California, USA (Oct. 5, 2024)

S. Lee, Y. Kim, E. Sim, "Determining Active Sites through Atomic Density Sensitivity in Embedding Theory" The 1st Hiroshima University–Yonsei University Joint Symposium, Higashi-Hiroshima, Hiroshima, Japan (Sept. 20, 2024)

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)

M. Lee, E. Sim, "Addressing dispersion corrections with density-corrected DFT" The 1st Hiroshima University–Yonsei University Joint Symposium, Higashi-Hiroshima, Hiroshima, Japan (Sept. 20, 2024)

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)