| 2024-02 |
Active site engineering of Zn-doped mesoporous ceria toward highly efficient organophosphorus hydrolase-mimicking nanozyme |
Biosensors and Bioelectronics
|
| 2023-12 |
Design a multiphase interfaced Ge(GeO )/T-Nb2O5−/C anode with synergistic high capacity and durability for Li-ion batteries |
Applied Surface Science
|
| 2023-08 |
Effect of Activating a Nickel–Molybdenum Catalyst in an Anion Exchange Membrane Water Electrolyzer |
ACS Catalysis
|
| 2023-07 |
Sodium-Coordinated Polymeric Phthalocyanines as Stable High-Capacity Organic Anodes for Sodium-Ion Batteries |
Energy and Environmental Materials
|
| 2023-06 |
Increasing CO Binding Energy and Defects by Preserving Cu Oxidation State via O-2-Plasma-Assisted N Doping on CuO Enables High C2+ Selectivity and Long-Term Stability in Electrochemical CO2 Reduction |
ACS Catalysis
|
| 2023-05 |
First-principles Design of Highly Active and Durable Ti55Cx@Pt92 Nanocatalyst for Oxygen Reduction Reaction through Charge Control at Nanointerfaces |
Applied Surface Science
|
| 2023-03 |
Closed-loop optimization of nanoparticle synthesis enabled by robotics and machine learning |
Matter
|
| 2023-02 |
First-principles study on ultrafast Li-ion diffusion in halospinel Li<sub>2</sub>Sc<sub>2/3</sub>Cl<sub>4</sub> through multichannels designed by aliovalent doping |
Journal of Materials Chemistry A
|
| 2023-02 |
Method for 3D atomic structure determination of multi-element nanoparticles with graphene liquid-cell TEM |
Scientific Reports
|
| 2023-01 |
Active Motif Change of Ni-Fe Spinel Oxide by Ir Doping for Highly Durable and Facile Oxygen Evolution Reaction |
Advanced Functional Materials
|
| 2023-01 |
First-principles design of an ultralow frictional interface of a black phosphorus and graphene heterostructure with oxide functionalization and high-pressure conditions |
Applied Surface Science
|
| 2022-10 |
Efficient removal of 2-chloroethyl ethyl sulfide in solution under solar light by magnesium oxide-decorated polymeric carbon nitride photocatalysts and mechanism investigation |
Environmental Advances
|
| 2022-10 |
Tuning the electronic structure and inverse degree of inverse spinel ferrites by integrating samarium orthoferrite for efficient water oxidation |
APPLIED CATALYSIS B-ENVIRONMENTAL
|
| 2022-10 |
N- and B-doped fullerene as peroxidase- and catalase-like metal-free nanozymes with pH-switchable catalytic activity: A first-principles approach |
APPLIED SURFACE SCIENCE
|
| 2022-08 |
Methane partial oxidation by monomeric Cu active center confined on ZIF-7 |
CHEMICAL ENGINEERING JOURNAL
|
| 2022-08 |
Selective removal of radioactive iodine from water using reusable Fe@Pt adsorbents |
WATER RESEARCH
|
| 2022-07 |
Tuning the Site-to-Site Interaction in Ru–M (M = Co, Fe, Ni) Diatomic Electrocatalysts to Climb up the Volcano Plot of Oxygen Electroreduction |
ACS NANO
|
| 2022-07 |
Outstanding stability of Gd-doped UO2 against surface oxidation: First-principles study |
APPLIED SURFACE SCIENCE
|
| 2022-05 |
Slow excitonic carrier cooling in Sr-doped PbS nanocrystals for hot carrier devices: an integrated experimental and first-principles approach |
JOURNAL OF MATERIALS CHEMISTRY C
|
| 2022-05 |
3-Dimensional Scanning of Entire Unit Cells in Single Nanoparticles. |
CHEMNANOMAT
|
| 2022-05 |
Accelerated N2 reduction kinetics in hybrid interfaces of NbTiO4 and nitrogen-doped carbon nanorod via synergistic electronic coupling effect |
APPLIED CATALYSIS B-ENVIRONMENTAL
|
| 2022-04 |
Theoretical Investigation of the Active Sites in N-Doped Graphene Bilayer for the Oxygen Reduction Reaction in Alkaline Media in PEMFCs |
JOURNAL OF PHYSICAL CHEMISTRY C
|
| 2022-03 |
Metastable Hexagonal Close-Packed Palladium Hydride in Liquid Cell TEM |
NATURE
|
| 2022-03 |
Two-dimensional Palladium Phosphoronitride for Oxygen Reduction |
ACS APPLIED MATERIALS & INTERFACES
|
| 2021-12 |
CO2-selective zeolitic imidazolate framework membrane on graphene oxide nanoribbons: experimental and theoretical studies |
JOURNAL OF MATERIALS CHEMISTRY A
|
| 2021-10 |
Genetic Manipulation of M13 Bacteriophage for Enhancing the Efficiency of Virus-Inoculated Perovskite Solar Cells with a Certified Efficiency of 22.3% |
ADVANCED ENERGY MATERIALS
|
| 2021-09 |
Interfacing or Doping? Role of Ce in Highly Promoted Water Oxidation of NiFe-Layered Double Hydroxide |
ADVANCED ENERGY MATERIALS
|
| 2021-09 |
Dramatic catalytic activation of kinetically inert disilane hydrolysis in metallic iron particulate via barrierless chemical dissociation: First-principles study |
APPLIED SURFACE SCIENCE
|
| 2021-09 |
n-Type thermoelectric properties of a hexagonal SiGe polymorph superior to a cubic SiGe |
JOURNAL OF ALLOYS AND COMPOUNDS
|
| 2021-07 |
Two-dimensional palladium diselenide for the oxygen reduction reaction |
MATERIALS CHEMISTRY FRONTIERS
|
| 2021-07 |
Design of a unique anion framework in halospinels for outstanding performance of all solid-state Li-ion batteries: first-principles approach |
JOURNAL OF MATERIALS CHEMISTRY A
|
| 2021-07 |
Laser-Ablated Red Phosphorus on Carbon Nanotube Film for Accelerating Polysulfide Conversion toward High-Performance and Flexible Lithium–Sulfur Batteries |
Small Methods
|
| 2021-06 |
First-principle-data-integrated machine-learning approach for high-throughput searching of ternary electrocatalyst toward oxygen reduction reaction |
Chem Catalysis
|
| 2021-06 |
First-Principles-Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions |
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
|
| 2021-06 |
Fluorine-Decorated Graphene Nanoribbons for an Anticorrosive Polymer Electrolyte Membrane Fuel Cell |
ACS APPLIED MATERIALS & INTERFACES
|
| 2021-06 |
Unraveling the selective etching mechanism of silicon nitride over silicon dioxide by phosphoric acid: First-principles study |
APPLIED SURFACE SCIENCE
|
| 2021-04 |
Optical bioelectronic nose of outstanding sensitivity and selectivity toward volatile organic compounds implemented with genetically engineered bacteriophage: Integrated study of multi-scale computational prediction and experimental validation |
BIOSENSORS & BIOELECTRONICS
|
| 2021-04 |
Pore Tuning of Metal-Organic Framework Membrane Anchored on Graphene-Oxide Nanoribbon |
ADVANCED FUNCTIONAL MATERIALS
|
| 2021-03 |
High quantum efficiency and stability of biohybrid quantum dots nanojunctions in bacteriophage-constructed perovskite |
Materials Today Nano
|
| 2021-03 |
Ni nanoparticles on active (001) facet-exposed rutile TiO2 nanopyramid arrays for efficient hydrogen evolution |
APPLIED CATALYSIS B-ENVIRONMENTAL
|
| 2021-01 |
Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach |
APPLIED SURFACE SCIENCE
|
| 2020-12 |
Defect structure evolution of polyacrylonitrile and single wall carbon nanotube nanocomposites: a molecular dynamics simulation approach |
SCIENTIFIC REPORTS
|
| 2020-11 |
Dominant effect of anharmonicity on the equation of state and thermal conductivity of MgO under extreme conditions |
PHYSICAL REVIEW B
|
| 2020-11 |
Unique design of superior metal-organic framework for removal of toxic chemicals in humid environment via direct functionalization of the metal nodes |
JOURNAL OF HAZARDOUS MATERIALS
|
| 2020-09 |
Metal-Induced Self-Assembly Template for Controlled Growth of ZIF-8 Nanorods |
CHEMISTRY OF MATERIALS
|
| 2020-09 |
Copper Phosphosulfides as a Highly Active and Stable Photocatalyst for Hydrogen Evolution Reaction |
APPLIED CATALYSIS B-ENVIRONMENTAL
|
| 2020-07 |
Pairing of Transition Metal Dichalcogenides and Doped Graphene for Catalytically Dual Active Interfaces for the Hydrogen Evolution Reaction |
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
|
| 2020-07 |
Size-Extensive Molecular Machine Learning with Global Representations |
ChemSystemsChem
|
| 2020-07 |
First-principles mechanism study on distinct optoelectronic properties of Cl-doped 2D hybrid tin iodide perovskite |
JOURNAL OF MATERIALS CHEMISTRY C
|
| 2020-05 |
Thermochemical study for remediation of highly concentrated acid spill: Computational modeling and experimental validation |
CHEMOSPHERE
|
| 2020-04 |
Critical differences in 3D atomic structure of individual ligand-protected nanocrystals in solution |
SCIENCE
|
| 2020-04 |
Ultrastable molybdenum disulfide-based electrocatalyst for hydrogen evolution in acidic media |
JOURNAL OF POWER SOURCES
|
| 2020-04 |
Desulfurization of hexyl sulfide and hexanethiol using supercritical water |
JOURNAL OF SUPERCRITICAL FLUIDS
|
| 2020-04 |
First-Principles Computational Study of Ni/α-Al2O3 Hybrid Interface Reactions under Extreme Thermodynamic Conditions |
APPLIED SURFACE SCIENCE
|
| 2020-03 |
First-Principles Design of Highly Functional Sulfide Electrolyte of Li10−xSnP2S12−xClx for All Solid-State Li-Ion Battery Applications |
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
|
| 2019-10 |
Design of highly efficient adsorbents for removal of gaseous methyl iodide using tertiary amine-impregnated activated carbon: Integrated experimental and first-principles approach |
CHEMICAL ENGINEERING JOURNAL
|
| 2019-06 |
Integrated study of experiment and first‐principles computation for the characterization of a corium type ZrO8 complex in a Zr‐doped fluorite UO2 |
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
|
| 2019-03 |
Design of active bifunctional electrocatalysts using single atom doped transition metal dichalcogenides |
APPLIED SURFACE SCIENCE
|
| 2019-02 |
Elucidation of hydrolysis reaction mechanism of tungsten hexafluoride (WF6) using first-principles calculations |
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
|
| 2019-02 |
First-principles prediction of universal relation between exchange current density and adsorption energy of rare-earth elements in a molten salt |
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
|
| 2019-02 |
First-principles computational design of unknown flat arsenene epitaxially grown on copper substrate |
APPLIED SURFACE SCIENCE
|
| 2019-01 |
Unexpectedly high energy density of a Li-Ion battery by oxygen redox in LiNiO2 cathode: First-principles study |
ELECTROCHIMICA ACTA
|
| 2018-12 |
First-principles computational approach for innovative design of highly functional electrocatalysts in fuel cells |
Current Opinion in Electrochemistry
|
| 2018-12 |
Bifunctionally active and durable hierarchically porous transition metal-based hybrid electrocatalyst for rechargeable metal-air batteries |
APPLIED CATALYSIS B-ENVIRONMENTAL
|
| 2018-10 |
Tuning the Catalytic Activity of Heterogeneous Two-dimensional Transition Metal Dichalcogenide for Hydrogen Evolution |
JOURNAL OF MATERIALS CHEMISTRY A
|
| 2018-10 |
First-principles database driven computational neural network approach to the discovery of active ternary nanocatalysts for oxygen reduction reaction |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2018-09 |
The effect of alloying of transition metals (M = Fe, Co, Ni) with palladium catalysts on the electrocatalytic activity for the oxygen reduction reaction in alkaline media |
ELECTROCHIMICA ACTA
|
| 2018-07 |
Electrocatalytic activity of electrochemically dealloyed PdCu3 intermetallic compound towards oxygen reduction reaction in acidic media |
JOURNAL OF MATERIALS CHEMISTRY A
|
| 2018-06 |
First Principles Computational Studies of Spontaneous Reduction Reaction of Eu(III) in Eutectic LiCl-KCl Molten Salt |
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
|
| 2018-05 |
Universal Scaling Relationship To Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas under Humid Conditions: First-Principles Study |
JOURNAL OF PHYSICAL CHEMISTRY C
|
| 2018-05 |
High Activity Hydrogen Evolution Catalysis by Uniquely Designed Amorphous/Metal Interface of Core-shell Phosphosulfide/N-Doped CNTs |
ADVANCED ENERGY MATERIALS
|
| 2018-03 |
First-principles study on thermodynamic stability of the hybrid interfacial structure of LiMn2O4 cathode and carbonate electrolyte in Li-ion batteries |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2018-02 |
First-Principles Computational Screening of Highly Active Pyrites Catalysts for Hydrogen Evolution Reaction through a Universal Relation with a Thermodynamic Variable |
JOURNAL OF PHYSICAL CHEMISTRY C
|
| 2018-01 |
First principles computational study on hydrolysis of hazardous chemicals phosphorus trichloride and oxychloride (PCl3and POCl3) catalyzed by molecular water clusters |
JOURNAL OF HAZARDOUS MATERIALS
|
| 2017-11 |
제일원리 전산모사를 이용한 수소연료전지용 고성능 촉매 디자인 |
E.Chem magazine
|
| 2017-11 |
Carrier scattering in quasi-free standing graphene on hexagonal boron nitride |
NANOSCALE
|
| 2017-10 |
Effective Trapping of Lithium Polysulfides Using a Functionalized Carbon Nanotube-Coated Separator for Lithium-Sulfur Cells with Enhanced Cycling Stability |
ACS APPLIED MATERIALS & INTERFACES
|
| 2017-06 |
Specific approaches to dramatic reduction in stack activation time and perfect long-term storage for high-performance air-breathing polymer electrolyte membrane fuel cell |
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
|
| 2017-06 |
Self-assembled nitrogen-doped fullerenes and their catalysis for fuel cell and rechargeable metal-air battery applications |
NANOSCALE
|
| 2017-04 |
Enhanced Electrocatalytic Activity of Carbon-Supported Ordered Intermetallic Palladium-Lead (Pd3Pb) Nanoparticles toward Electrooxidation of Formic Acid |
CHEMISTRY OF MATERIALS
|
| 2017-02 |
First Principles Computational Study of Surface Reactions Toward Design Concepts of High Functional Electrocatalysts for Oxygen Reduction Reaction in a Fuel Cell System |
한국표면공학회지
|
| 2016-10 |
First principles computational study on the adsorption mechanism of organic methyl iodide gas on triethylenediamine impregnated activated carbon |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2016-10 |
Fast stack activation procedure and effective long-term storage for high-performance polymer electrolyte membrane fuel cell |
JOURNAL OF POWER SOURCES
|
| 2016-09 |
Experimental Growth of New 6-fold Symmetry Patterned Microcrystals of AlN: Equilibrium Structures and Growth Mechanism |
CRYSTAL GROWTH & DESIGN
|
| 2016-08 |
Increasing strength and conductivity of Cu alloy through abnormal plastic deformation of an intermetallic compound |
SCIENTIFIC REPORTS
|
| 2016-07 |
Towards a comprehensive understanding of FeCo coated with N-doped carbon as a stable bi-functional catalyst in acidic media |
NPG ASIA MATERIALS
|
| 2016-07 |
First-Principles Design of Graphene-Based Active Catalysts for Oxygen Reduction and Evolution Reactions in the Aprotic Li?O2 Battery |
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
|
| 2016-06 |
First-Principles Characterization of the Unknown Crystal Structure and Ionic Conductivity of Li7P2S8I as a Solid Electrolyte for High-Voltage Li Ion Batteries |
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
|
| 2016-06 |
Oxygen-Deficient Zirconia (ZrO<inf>2-x</inf>): A New Material for Solar Light Absorption |
SCIENTIFIC REPORTS
|
| 2016-03 |
First-principles based computational study on nucleation and growth mechanisms of U on Mo(110)surface solvated in an eutectic LiCl?KCl molten salt |
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
|
| 2016-03 |
First principles study of the thermodynamic and kinetic properties of U in an electrorefining system using molybdenum cathode and LiCl-KCl eutectic molten salt |
ELECTROCHIMICA ACTA
|
| 2016-02 |
A New Family of Perovskite Catalysts for Oxygen-Evolution Reaction in Alkaline Media: BaNiO3 and BaNi0.83O2.5 |
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
|
| 2015-11 |
Improved Corrosion Resistance and Mechanical Properties of CrN Hard Coatings with an Atomic Layer Deposited Al2O3 Interlayer |
ACS APPLIED MATERIALS & INTERFACES
|
| 2015-11 |
Design of exceptionally strong and conductive Cu alloys beyond the conventional speculation via the conventional speculation via the interfacial energy-controlled dispersion of γ-Al2O3 nanoparticles |
SCIENTIFIC REPORTS
|