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.
Journal Articles
(2024)
Hybrid scheme of DFT and machine learning to accelerate the design of graphyne nanoribbons as electrocatalysts for the ORR and HER.
Fuel.
357,
(2024)
Computational evaluation of CO2 conversion into formic acid via a novel adsorption mechanism on metal-free B4C12.
Journal of Colloid and Interface Science.
654,
(2024)
Insight into Controllable Metal-Support Interactions in Metal/Metal Electrocatalysts for Efficient Energy-Saving Hydrogen Production.
ACS NANO.
18,
1
(2024)
Leveraging attention-enhanced variational autoencoders: Novel approach for investigating latent space of aptamer sequences.
International Journal of Biological Macromolecules.
255,
(2023)
Understanding the synergistic effects of dual-atom catalysts NiSn on carbon dioxide reduction.
APPLIED SURFACE SCIENCE.
638,
(2023)
Probing the water mediated proton transfer in histidine tautomerization.
JOURNAL OF MOLECULAR LIQUIDS.
387,
(2023)
Unveiling the origin of n-type doping of natural MoS2: carbon.
NPJ 2D MATERIALS AND APPLICATIONS.
7,
1
(2023)
Boron based podand molecule as an anion receptor additive in Li-ion battery electrolytes: A combined density functional theory and molecular dynamics study.
JOURNAL OF MOLECULAR LIQUIDS.
384,
(2023)
Band-Gap Behaviors of Graphyne-/Graphdiyne-Derived Chiral Nanotubes.
JOURNAL OF PHYSICAL CHEMISTRY C.
127,
30
(2023)
A split-type photoelectrochemical immunosensing platform based on atom-efficient cation exchange for physiological monitoring.
ANALYTICA CHIMICA ACTA.
1265,
(2023)
Electrocatalytic nitrate reduction to ammonia coupled with organic oxidation.
Chem Catalysis.
3,
6
(2023)
Vibrationally Hot Reactants in a Plasmon-Assisted Chemical Reaction.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.
145,
22
(2023)
Organic Stable Radical Oligomers as Spin Filters.
JOURNAL OF PHYSICAL CHEMISTRY C.
127,
17
(2023)
Catalytic active interfacial B–C bonds of boron nanosheet/reduced graphene oxide heterostructures for efficient oxygen reduction reaction.
COMPOSITES PART B-ENGINEERING.
252,
(2022)
The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors.
SCIENTIFIC REPORTS.
12,
1
(2022)
DFT investigation of Li storage behavior of sceamless α-graphyne and β-graphyne nanotubes.
MATERIALS TODAY CHEMISTRY.
26,
(2022)
Bifunctional integrated electrode for high-efficient hydrogen production coupled with 5-hydroxymethylfurfural oxidation.
Applied Catalysis B: Environmental.
312,
(2022)
Monitoring early-stage β-amyloid dimer aggregation by histidine site-specific two-dimensional infrared spectroscopy in a simulation study.
Physical Chemistry Chemical Physics.
24,
31
Conference Paper
(2020)
How to Use DFT Calculations for Various Applications in Chemistry.
126회 대한화학회 학술대회.
KOREA, REPUBLIC OF
(2020)
Tautomerism hypothesis for aggregation of b-Amyloid(1-40/42).
제 130차 대한화학회 물리화학분과회 하계 심포지엄.
KOREA, REPUBLIC OF
(2019)
Electronic Structures and Charge Carrier Dynamics in TiO2 Nanoparticles.
2019 International Symposium for Convergence of Nano-based Science & Technology (ISCNST 2019).
KOREA, REPUBLIC OF
(2019)
Strong influence of oxygen defect location on the electron-hole recombination dynamics in TiO2 nanoparticles.
International Conference on Artificial photosynthesis-2019.
JAPAN
(2019)
Oxygen vacancy location on charge carrier dynamics in reduced TiO2 nanoparticles.
APATCC 2019.
AUSTRALIA
(2019)
Influence of oxygen vacancy location on the charge carrier dynamics in photocatalytic TiO2 nanoparticles: a first principle study.
한국계산과학공학회 2019년 추계학술발표대회.
KOREA, REPUBLIC OF
(2019)
Partitioning origin of vibrational stark shift of hydroxyl stretching mode into electronic and geometric contribution.
한국계산과학공학회 2019년 추계학술발표대회.
KOREA, REPUBLIC OF
(2019)
Effect of size and shape of TiO2 nanoparticles on charge carrier dynamics.
123차 대한화학회 학술발표회.
KOREA, REPUBLIC OF
(2018)
DFT Calculations for role of non-aqueous electrolyte solvents in Li-O2 batteries.
2018 한국공업화학회 추계 총회 및 학술대회.
KOREA, REPUBLIC OF
(2018)
Molecular dynamics simulations of histidine tautomeric effect on homodimeric structure of amyloid-beta peptide (1-40).
2018 한국공업화학회 추계 총회 및 학술대회.
KOREA, REPUBLIC OF
(2018)
Tuning magnetic coupling via functionalization of cross conjugated coupler.
2018 한국공업화학회 추계 총회 및 학술대회.
KOREA, REPUBLIC OF
(2018)
Applicability of DFT methods on metal oxide nanoparticles.
1st UJN-IMS-SKKU Symposium on Structure and Dynamics of Small and Large Molecules.
CHINA
(2018)
Computational studies on sensors, spin couplings in diradicals, and metal oxide nanoparticles.
대한화학회 제121회 학술발표회.
KOREA, REPUBLIC OF
(2017)
Electronic structures of TiO2 nanoparticles: DFT approaches.
The Eighth Asia Pacific Conference of Theoretical and Computational Chemistry.
INDIA
(2017)
Electronic structures of TiO2 nanoparticles by DFT approaches.
대한화학회 120회 학술발표회.
KOREA, REPUBLIC OF
(2017)
A series of DFT studies on TiO2 nanoparticles with a modified hybrid functional.
대한화학회 120회 학술발표회.
KOREA, REPUBLIC OF
(2017)
Electronic structures of photo-catalytic activities of TiO2 nanoparticles.
대한화학회 119회 학술발표회.
KOREA, REPUBLIC OF
(2017)
Computational study of vibrational spectral shift in different size of water clusters.
대한화학회 119회 학술발표회.
KOREA, REPUBLIC OF
(2016)
Design of Ferromagnetic Organic Magnetic Materials: Doping on Graphene Nanoribbons, Terminated with Organic Radicals.
Theory and Applications of Computational Chemistry.
UNITED STATES
(2016)
Mechanism of CO2 absorption in amine solvents and enhancement of CO2 capture capability in blended amine solvents.
Theory and Applications of Computational Chemistry.
UNITED STATES
