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Selected Invited Lectures

  • E. Sim, "TBA," The 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020), Vancouver, Canada (Aug. 16-21, 2020)
  • E. Sim, "Recent Developments in Density Corrected Density Functional Theory," Theoretical Chemistry: Efforts to Elucidate Structures and Dynamics, KAIST, Daejeon (Oct. 22, 2018)
  • E. Sim, "Reliable DFT results for spin gaps of transition metal complexes," XXVII International Materials Research Congress-IMRC 2018, Cancun, Mexico (Aug. 19~24, 2018)
  • E. Sim,“Self-Rolled Nanotubes with Controlled Hollow Interiors by Surface Grafts,“ Jilin University, Changchun, China (May. 23, 2018)
  • E. Sim,“Reliable DFT results with density correction,“ The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017), Munich, Germany (Aug. 31, 2017)
  • E. Sim, “Density-Corrected Density Functional Theory," The 119th Korean Chemical Society National Meeting, KINTEX, Shin Kook Joe Academic Excellence Award Lecture (April 21, 2017)
  • E. Sim, "Avoiding Self-Interaction-Errors in Density Functional Theory," The 3rd China-Japan-Korea Workshop on Theoretical and Computational Chemistry, Daejon, Korea (Jan. 11, 2017)
  • E. Sim, "Consistency in Density Functional Calculations," Symposium of CDLC, Seoul, Korea (Jan. 23, 2017)
  • E. Sim, "Ion Permeability: Soft-Wall Pore Steric Hindrance," KCS Physical Chemistry Division Meeting, Busan, Korea (July 12, 2016)
  • E. Sim, "Importance of Density in Density Functional Theory," APMAS Congress 2016, Istanbul, Turkey (June 1, 2016)
  • E. Sim, "Toward Understanding Density in Density Functional Theory," APCTCC7, Kaohsiung, Taiwan (Jan. 27, 2016)
  • E. Sim, "Broadening the Scope of DFT: Density Corrected Density Functional Theory," The Hong Kong University of Science and Technology, China (Nov. 18, 2015)
  • E. Sim, “Accurate Electronic Structures from Practical Computations: Density Corrected Density Functional Theory (DC-DFT)", IUPAC 45th World Chemistry Congress, Busan, Korea (Aug. 11, 2015)
  • E. Sim, "Search and Analysis of Paths for Quantum Transfer Processes", IUPAC Satellite Workshop, Pohang, Korea (Aug. 8, 2015)
  • E. Sim, "Toward Accurate Nanomaterial Computations with Practical Tools: Density Corrected Density Functional Theory", Nano Korea 2015, Seoul, Korea (Jul. 2015)
  • E. Sim, "Carrier Mobility of Ultra Small Nanocrystal Solids", The 15th International Congress of Quantum Chemistry(ICQC) Satellite Workshop-RAQDT, Beijing, China (Jun. 2015)
  • E. Sim, M.-C. Kim, and K. Burke, "Dissociation Curves of Diatomic Molecules: A Density-Corrected Density Functional Theory Study", ICCMSE 2015, Athens, Greece (Mar. 2015)
  • E. Sim, "Density Corrected Density Functional Theory for Abnormal Density Functional Calculations", Division of Chemistry and Biological Chemistry Seminar, Nanyang Technological University, Singapore (Jan. 2015)
  • E. Sim, "Density Corrected Density Functional Theory (DC-DFT) for Abnormal Density Functional Calculations", QSCP XIX, Taipei, Taiwan (Nov. 2014)
  • E. Sim, "Density-Corrected Density Functional Theory for Abnormal Density Functional Calculations", Chemistry Dept. Seminar, Chung-Ang University (Sept. 2014)
  • E. Sim, "Understanding Molecules through Computational Chemistry", Chemistry Dept. Seminar, KAIST (May 2014)
  • E. Sim, "Theoretical Studies at Nanoscales", 113th Korean Chemical Society Meeting, KINTEX (Apr. 2014)
  • E. Sim, "Carrier Mobilities of Semiconductor Nanocrystal Arrays", UKC2013, East Rutherford, NJ, U.S.A. (Aug. 2013)
  • E. Sim, "Carrier Mobilities of Semiconductor Nanocrystal Arrays", APCTCC6, Gyeongju, Korea (Jul. 2013)
  • E. Sim, "Electron and Hole Mobility of Semiconductor Nanocrystal Arrays", STRP, Jeju, Korea (Jul. 2013)
  • E. Sim, "Study of quantum transport processes using path integral formalism", Chemistry Dept. Seminar, University of Illinois at Urbana-Champaign, IL, U.S.A. (Jan. 2011)
  • E. Sim, "Study of quantum transport processes using path integral formalism", Chemistry Dept. Seminar, University of California, Irvine, CA, U.S.A. (Jan. 2011)
  • E. Sim, "A pathway analysis of long-range DNA charge transfer processes", International symposium on noise in complex systems: From molecular dynamics to stochastic modeling / KAIST (Oct.6-9, 2008)
  • E. Sim, "Coherence length determination of artificial photonic wires based on quantum pathway analysis", 2008 Korea-Japan Symposium on Frontier Photoscience / Jeju (Sep.25-28, 2008)
  • E. Sim, "Pathway Analysis on Quantum Transport Processes", Symposium on application of statistical mechanics in chemistry and biophysics / KAIST (Aug.21-22, 2008)
  • E. Sim, "Pathway Analysis on Quantum Transport Processes", The 1st CMD International Symposium / SNU, Seoul (May 30-Jun.1, 2008)
  • E. Sim, "Pathway Analysis on Quantum Transport Processes", The 88th Annual Meeting of the Chemical Society of Japan / Tokyo, JAPAN (Mar.26-29, 2008)
  • E. Sim, "Pathway analysis of quantum transport processes", 12th Korea-Japan Joint Symposium on Frontiers of Molecular Science / Jeju (Jul.5, 2007)
  • E. Sim, "Pathway analysis of long-range charge transfer processes", Molecular Computation Workshop / KIAS, Seoul (Feb.13, 2007)
  • E. Sim, "Pathway analysis of long-range charge transfer processes", The 98th Korean Chemical Society National Meeting / Kwangjoo (Oct.19-20, 2006)
  • E. Sim, "Toward Understanding the Charge Transfer Mechanism in Complex Systems", The 10th East Asian Workshop on Chemical Reactions / Taipei, Taiwan (Mar.2006)
  • E. Sim, "Determination of the charge transfer mechanism in complex biological environments", Symposium on Future of Theoretical Chemistry / Chungang Univ., Seoul (Nov.30,2005)
  • E. Sim, "Charge transfer mechanism in biological molecules", 95th Korean Chemical Society/ Inha University, Incheon (Apr.22-23, 2005)
  • E. Sim, "Real Time Quantum Simulations on Electron Transfer Systems", Korean Supercomputing Workshop / Taejon, Korea (Oct.2004)
  • E. Sim, "Quantum dynamics for a system coupled to slow baths: on-the-fly filtered propagator functional", Theory and Applications of Computational Chemistry / Gyeongju, Korea (Feb.2004)


Selected Contributed Presentations

  • E. Sim, "Self-rolled nanotubes with controlled hollow interiors by surface grafts", Pacifichem / Honolulu, USA (Dec. 2015)
  • E. Sim, "Long-range quantum transfer processes : A pathway analysis", American Chemical Society National Meeting / Boston, Massachusetts, USA (Aug. 2010)
  • E. Sim, "Effect of the potential parameters on the electron transfer mechanism in donor-bridge-acceptor systems", American Conference on Theoretical Chemistry / Los Angeles, CA, USA (Jul, 2005)
  • E. Sim, "A current density functional approach to electronic conductance in molecular wire junctions", American Chemical Society National Meeting / New Orleans, Lousiana, USA (Mar, 2003)
  • E. Sim, "A new definition of kinetic energy density", American Physics Society March Meeting / Indianapolis, Indiana, USA (Mar, 2002)
  • E. Sim, "Fragility and dynamics of binary Lennard-Jones mixture glass model: Molecular dynamics study", Gordon Conferences on Malten Salts / Henniker, New Hampshire (Jul, 1999)
  • E. Sim, "Lennard-Jones glass model: Molecular dynamics study", American Conference on Theoretical Chemistry / Boulder, Colorado, USA (Jun, 1999)
  • E. Sim, "Atomic glass formation and local rearrangement: Amorphization in planar clusters", Materials Research Society Fall Meeting / Boston, Massachusetts (Nov, 1998)
  • E. Sim, "Dynamics and structure of a two dimensional Lennard-Jones amorphous system using molecular dynamics simulation", American Chemical Society National Meeting / Boston, Massachusetts, USA (Aug, 1998)
  • E. Sim, "Path integral simulation of charge transfer dynamics in photosynthetic reaction centers", 30th Midwest Theoretical Chemistry Conference / Urbana, Illinois, USA (May, 1997)
  • E. Sim and N. Makri, "Filtered propagator functional for iterative dynamics of quantum dissipative systems”, 29th Midwest Solid State Theory Symposium, Urbana, Illinois, USA (October 1996)
  • E. Sim and N. Makri, "Long-time quantum simulation of the primary charge separation in bacterial Photosynthesis", American Conference on Theoretical Chemistry, Park City, Utah, USA (July 1996)
  • E. Sim and N. Makri, "Block tensor propagator of weight-selected paths for quantum dissipative dynamics with long-memory kernels", American Conference on Theoretical Chemistry, Park City, Utah, USA (July 1996)
  • E. Sim and N. Makri, "The primary charge separation in bacterial photosynthetic reaction center", 29th Midwest Theoretical Chemistry Conference, Indianapolis, Indiana, USA (May 1996)
  • E. Sim and N. Makri, "Time-dependent discrete variable representations for wavepacket or density matrix propagation", 28th Midwest Theoretical Chemistry Conference and Pople Symposium, Evanston, Illinois, USA, (May 1995)
  • E. Sim and N. Makri, "Time-dependent discrete variable representation of quantum time-evolution operator", 208th American Chemical Society National Meeting, Washington D.C., USA (August 1994)


Student Presentations - International Conferences

  • [Poster] 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)
  • [Poster] 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)
  • [Poster] 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)
  • [Poster] 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)
  • [Poster] 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)
  • [Poster] 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)
  • [Poster] 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)
  • [Poster] 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)
  • [Oral] S. Song, E. Sim, "Reliable prediction of the Reaction Barrier Height with HF-DFT" American Physical Society, LA, CA, USA (Mar. 5, 2018)
  • [Oral] 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)
  • [Poster] 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)
  • [Poster] H. Kim, E. Sim, "TBA," Korea-Japan Molecular Science Symposium Busan, Korea (July 10, 2017)
  • [Poster] 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)
  • [Poster] 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)

Student Presentations - Domestic Conferences

  • [Poster] Y. Kim, S. Song, E. Sim, "Radical Stabilization Energy of Carbon-Centered Radicals in Density Functional Theory" 대한화학회 ICCJEJU (April 20, 2018)
  • [Poster] H. Kim, E. Sim, "Optoelectronic Properties of CdSe Nanocrystal Solids" 대한화학회 ICCJEJU (April 20, 2018)
  • [Poster] S. Song, E. Sim, "Accurate prediction of reaction barrier height by analyzing DFT errors" 대한화학회 ICCJEJU (April 20, 2018)
  • [Poster] S. Yoon, E. Sim, "Detection of explosive nitro aromatics by lead(II) complexes : Experimental and theoretical rationalization" 대한화학회 ICCJEJU (April 20, 2018)
  • [Oral] S. Nam, E. Sim, "Simplified Model for Soft-Wall Ion Channel" 대한화학회 ICCJEJU (April 19, 2018)
  • [Oral] 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)
  • [Poster] S. Yoon, E. Sim, "Design of self-transforming nanosheets to helices" 대한화학회 KINTEX (April 20, 2017)
  • [Poster] H. Kim, E. Sim, "Optoelectronic studies of Bare and Ligand capped CdSe" 대한화학회 KINTEX (April 20, 2017)
  • [Poster] S. Nam, E. Sim, "Reaction between molybdenum and hydrogen sulfide in gas phase" 대한화학회 KINTEX (April 20, 2017)
  • [Poster] T. Oh, E. Sim, "Disorderly synthesized nanocrystals with Disordered distribution cause Disorder energy" 대한화학회 KINTEX (April 20, 2017)
  • [Poster] S. Song, M. Kim, E. Sim, "Correcting Standard DFT open-shell problem: Transition Metal complexes" 대한화학회 물리화학분과회 Busan, Korea (July 11, 2016)
  • [Poster] S. Yoon, E. Sim, "Design of Self-transforming nanosheets to helical structures" 대한화학회 물리화학분과회 Busan, Korea (July 11, 2016)
  • [Poster] H. Kim, M. Kim, E. Sim, "Optoelectronic Properties of CdSeNanocrystal Solids" 대한화학회 물리화학분과회 Busan, Korea (July 11, 2016)
  • [Poster] S. Nam, E. Sim, "Origin of Hydrophobicity : Interface Between Water and Hydrophobic Molecules" 대한화학회 물리화학분과회 Busan, Korea (July 11, 2016)
  • [Poster] 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)
  • [Poster] S. Song, E. Sim, "Determination of molecular electron delocalization for conjugated system" 대한화학회 KINTEX (April 20, 2016)
  • [Poster] O. Choi, E. Sim, "Carrier Mobility in Nanocrystal Arrays" 대한화학회 KINTEX (April 20, 2016)
  • [Poster] S. Yoon, E. Sim, "Self-assembly control of helical structure by defect designed nanosheet" 대한화학회 KINTEX (April 20, 2016)
  • [Poster] H. Kim, M. Kim, E. Sim, "Optoelectronic studies of Bare and Ligand capped CdSe" 대한화학회 KINTEX (April 20, 2016)
  • [Poster] M. Kim, H. Kim, E. Sim, "Electron Injection Mechanism of Oxide Insulator-Cathode Buffer Layer System" 대한화학회 KINTEX (April 20, 2016)
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