Our research interest is focused on “Understanding of molecular functions and designing new molecules”. We have applied computational approaches to understand molecular functions observed experimentally in several subjects such as fluorescence sensors, electrochromic materials and CO2 absorption mechanism, and especially on “2D Materials and Biomolecules”. We have studied on organic magnetic materials and developed design strategy to build ferromagnetic magnetic molecules. Also, various materials such as MoS2, graphyne, TiO2 are under research. Our group have also experienced with molecular dynamics simulation which is useful to understand the properties of biomolecules such as enzyme and proteins.
학력
(PhD) 1997 Pohang University of Science and Technology (POSTECH), Korea
약력/경력
2006 Dec ? 2007 Feb Visiting Professor, University of California at Irvine, USA
2005 Sep ? Present Professor, Department of Chemistry, Sungkyunkwan University
2000 Apr ? 2002 Sep Principal Investigator in Center for Biofunctional Molecules, Korea
1997 Oct ? 1998 Oct Postdoctoral Fellow in University of California Berkely, USA
2015. 1 ? Present Associate Member of the Korean Academy of Science and Technology
2016. 1 - Board Member of Asia-Pacific Association of Theoretical and Computational Chemistry
학술지 논문
(2025)
Multi-metal synergistic integration for electronic structure regulation in schreibersite-type Mo2Fe0.8Ru0.2P electrocatalysts: exceptional enhancement of activity and stability for alkaline hydrogen evolution reaction.
JOURNAL OF ENERGY CHEMISTRY.
108,
(2025)
Insights into amyloid-β misfolding: The impact of histidine tautomerism and Au(111) surfaces through MD simulations and 2DIR spectroscopy.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES.
312,
(2025)
Graphdiyne/Borophene heterostructures: Tailoring stable anode materials
for high-efficiency lithium-ion batteries.
JOURNAL OF POWER SOURCES.
636,
1
(2025)
Edge-Specific Confined Construction of an Interfacial Re-O-Co Bridge for Enhanced Trifunctional Electrocatalysis.
ACS NANO.
19,
18
(2025)
Coordination-induced electrochemiluminescence of Zr-based metal-organic frameworks combined with an energy resonance transfer for sensitive analysis of acetamidine.
SENSORS AND ACTUATORS B-CHEMICAL.
426,
(2025)
Unraveling the Common Nature of O and S Doping in Improving
Electrochemical O2 Reduction Reaction Performance of FeN4C.
ACS CATALYSIS.
15,
1
(2025)
Effectiveness of strain and dopants on breaking the activity-stability trade-off of RuO2 acidic oxygen evolution electrocatalysts.
NATURE COMMUNICATIONS.
16,
1
(2025)
Bioorthogonal Activation of Deep Red Photoredox Catalysis
Inducing Pyroptosis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.
147,
2
(2025)
Advanced systems for enhanced CO2 electroreduction.
CHEMICAL SOCIETY REVIEWS.
54,
2
(2025)
Ultrafast hot carrier extraction and diffusion at the MoS2/Au van der Waals electrode interface.
SCIENCE ADVANCES.
11,
1
(2024)
Zirconium based metal–organic frameworks with aggregation-induced electrochemiluminescence for sensitive analysis of aflatoxin B1 by signal dual-amplification strategy.
CHEMICAL ENGINEERING JOURNAL.
500,
(2024)
Monosilicon Derivatives of Phenanthrene and Pyrene as Potential Singlet Fission Materials for High-Performance Solar Cells.
JOURNAL OF PHYSICAL CHEMISTRY A.
128,
38
(2024)
A pyrene-calix[4]triazolium conjugate for fluorescence recognition of hydrogen sulfate.
ORGANIC CHEMISTRY FRONTIERS.
11,
15
(2024)
Ozone decomposition on transition-metal-atom anchored graphdiyne: Insights from computation and experiment.
JOURNAL OF COLLOID AND INTERFACE SCIENCE.
668,
(2024)
Molecular Engineering Enabled Stable Deep Eutectic Amide-Based Electrolyte for High-Temperature Lithium-Metal Batteries.
ACS ENERGY LETTERS.
9,
8
(2024)
Lutetium Texaphyrin-Celecoxib Conjugate as a Potential Immuno-Photodynamic Therapy Agent.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.
146,
28
(2024)
Tailoring hydrogen storage performance in γ-graphyne through valence band modulation of adsorbed Li via doping and strain.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY.
72,
(2024)
Strain engineering enhances electrocatalytic hydrogen evolution of B-N pair substituted biphenylene networks.
APPLIED SURFACE SCIENCE.
655,
(2024)
Main Group SnN<sub>4</sub>O Single Sites with Optimized Charge Distribution for Boosting the Oxygen Reduction Reaction.
ACS NANO.
18,
22
(2024)
Graphdiyne-Supported Metals and Metal Compounds: Synthesis, Applications, and Future Prospects.
ADVANCED FUNCTIONAL MATERIALS.
34,
39
수상/공훈
2012 Pople medal, by Asia-Pacific Association of Theoretical and Computational Chemists (APATCC)
2011 SKKU Young Fellow
2005 FACS Distinguished Young Scholar Award (by Fedration of Asian Chemical Societies)
2006 KCS-Wiley Young Chemist Award (by Korean Chemical Society)
2011 Young Physical Chemist Award (Physical Chemistry Division, Korean Chemical Society)
학술회의논문
(2020)
How to Use DFT Calculations for Various Applications in Chemistry.
126회 대한화학회 학술대회.
대한민국
(2020)
Tautomerism hypothesis for aggregation of b-Amyloid(1-40/42).
제 130차 대한화학회 물리화학분과회 하계 심포지엄.
대한민국
(2019)
Electronic Structures and Charge Carrier Dynamics in TiO2 Nanoparticles.
2019 International Symposium for Convergence of Nano-based Science & Technology (ISCNST 2019).
대한민국
(2019)
Strong influence of oxygen defect location on the electron-hole recombination dynamics in TiO2 nanoparticles.
International Conference on Artificial photosynthesis-2019.
일본
(2019)
Oxygen vacancy location on charge carrier dynamics in reduced TiO2 nanoparticles.
APATCC 2019.
오스트레일리아
(2019)
Influence of oxygen vacancy location on the charge carrier dynamics in photocatalytic TiO2 nanoparticles: a first principle study.
한국계산과학공학회 2019년 추계학술발표대회.
대한민국
(2019)
Partitioning origin of vibrational stark shift of hydroxyl stretching mode into electronic and geometric contribution.
한국계산과학공학회 2019년 추계학술발표대회.
대한민국
(2019)
Effect of size and shape of TiO2 nanoparticles on charge carrier dynamics.
123차 대한화학회 학술발표회.
대한민국
(2018)
DFT Calculations for role of non-aqueous electrolyte solvents in Li-O2 batteries.
2018 한국공업화학회 추계 총회 및 학술대회.
대한민국
(2018)
Molecular dynamics simulations of histidine tautomeric effect on homodimeric structure of amyloid-beta peptide (1-40).
2018 한국공업화학회 추계 총회 및 학술대회.
대한민국
(2018)
Tuning magnetic coupling via functionalization of cross conjugated coupler.
2018 한국공업화학회 추계 총회 및 학술대회.
대한민국
(2018)
Applicability of DFT methods on metal oxide nanoparticles.
1st UJN-IMS-SKKU Symposium on Structure and Dynamics of Small and Large Molecules.
중국
(2018)
Computational studies on sensors, spin couplings in diradicals, and metal oxide nanoparticles.
대한화학회 제121회 학술발표회.
대한민국
(2017)
Electronic structures of TiO2 nanoparticles: DFT approaches.
The Eighth Asia Pacific Conference of Theoretical and Computational Chemistry.
인도
(2017)
Electronic structures of TiO2 nanoparticles by DFT approaches.
대한화학회 120회 학술발표회.
대한민국
(2017)
A series of DFT studies on TiO2 nanoparticles with a modified hybrid functional.
대한화학회 120회 학술발표회.
대한민국
(2017)
Electronic structures of photo-catalytic activities of TiO2 nanoparticles.
대한화학회 119회 학술발표회.
대한민국
(2017)
Computational study of vibrational spectral shift in different size of water clusters.
대한화학회 119회 학술발표회.
대한민국
(2016)
Design of Ferromagnetic Organic Magnetic Materials: Doping on Graphene Nanoribbons, Terminated with Organic Radicals.
Theory and Applications of Computational Chemistry.
미국
(2016)
Mechanism of CO2 absorption in amine solvents and enhancement of CO2 capture capability in blended amine solvents.
Theory and Applications of Computational Chemistry.
미국
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