81
Complex mechanisms in Li-Te batteries: Direct observation of path-dependent Li2Te6 intermediates dictating morphology and performance
Under review in Nature Communications, 2026
‡ Equal contribution, * Corresponding author
2026
80
Selective Conversion of CO2 to Ethane Through Direct Methanol Coupling on Ti2N Catalyst
Under review in Nature Chemistry, 2026
79
Elucidating Interfacial Active Sites in Ruthenium–Boron Nitride Nanotube Catalysts for Efficient Low-Temperature Ammonia-to-Hydrogen Conversion
Under review in Chemical Engineering Journal, 2026
78
Influence of Composition, Layer Thickness, and 2D Layer Coupling on Electrochemical CO2 Reduction
Under review in npj 2D materials and applications, 2026
77
Simplicity and completeness of CuOx/CeO2 catalyst synthesis via an alternative approach and evaluating its applicability to the reverse water gas shift (RWGS) reaction
Submitted to Nature Catalysis, 2026
76
Dynamic Active Site Mechanism and Compositional Tuning in LaxSr1-xCoyFe1-yO3 (LSCF) Perovskites toward Efficient Oxygen Evolution
Submitted to EcoEnergy, 2026
75
Theoretical Guidelines for Electrochemical C-F Bond Cleavage in perfluorobutanoic acid Using Transition Metal Catalysts
ACS Omega, 2026
2025
74
Catalytic Activity of 2D Carbon Allotropes: Crucial Role of Local Active-site Environment in Hydrogen and Oxygen Evolution Reactions
Nano Energy, 2025 Link
73
Layer-by-Layer Interdigitated CuSAu2S Heteronanoplate by Selective Blocking the Pathway of Cation Exchange Reaction
Journal of the American Chemical Society, 2025 Link
72
Low-cost, resilient, and non-flammable rechargeable Fe-ion batteries with scalable fabrication and long cycle life
Energy & Environmental Science, 2025 Link
71
Advancing Kinetic Study of Catalytic Reaction: Hybrid Modeling Approach for Predicting Activation Energy
ACS Catalysis, 2025 Link
70
Bridging Theory and Practice: Scalable Prediction of Alloy Nanoparticle Morphology and Stability via Machine-Learned Moment Tensor Potentials
Rare Metals, 2025 Link
69
Predicting both thermodynamic and kinetic properties of crystallizing molecules via transformer-based language model
AIChE Journal, 2025 Link
68
Transformer-Driven Molecular Screening: Incorporating Operating Conditions for Chemical Engineering Applications
Chemical Engineering Research and Design, 2025 Link
67
Strategic Ligand-induced Electronic Structure Modulation for Enhanced Nitrogen Reduction Reaction Selectivity in Transition Metal Phthalocyanines
Chemical Engineering Journal, 2025 Link
66
Minimizing Late-Stage Failure in Drug Development with Transformer Models: Enhancing Drug Screening and Pharmacokinetic Predictions
Chemical Engineering Journal, 2025 Link
65
New crystal structure of Li3YCl6: structural relationship and ionic conductivity for solid-state electrolytes
Rare Metals, 2025 Link
64
NaHCO3 production from Na2SO4 carbonation: dynamic simulation for particle growth and production yield with pilot-scale validation
Chemical Engineering Journal, 2025 Link
63
Computation-assisted Design of Highly Stable Quasi-2D Organic Sulfate Perovskite NIR Light-emitting Diodes
Cell Rep. Phys. Sci, 2025 Link
62
Unraveling the Dynamics of Strain-Induced Mechanisms of Crystal Growth Modifiers
Cryst. Growth Des. 2025 Link
61
Accelerating drug discovery with hybrid physiologically based pharmacokinetic (PBPK) models: a transformer-based approach for pharmacokinetic predictions
Ind. Eng. Chem. Res, 2025 Link
2024
60
Exploring dynamics in single atom catalyst research: A comprehensive DFT-kMC study of nitrogen reduction reaction with focus on TM aggregation
Applied Catalysis B: Environ, 2024 Link
59
Advanced Transformer Models for Structure-Property Relationship Predictions of Ionic Liquid Melting Points
Chemical Engineering Journal, 2024 Link
58
Expanding the Frontiers of Electrocatalysis: Advanced Theoretical Methods for Water Splitting
Nano Convergence, 2024 Link
57
Multiscale modeling of catalyst deactivation in dry methane reforming
Chemical Engineering Journal, 2024 Link
56
Effects of amine-based covalent organic framework on platinum electrocatalyst performance towards hydrogen evolution reaction
Nano Energy, 2024 Link
55
Unveiling Hydrogen Passivation Effects in TiC-based Single-Atom Catalysts for Enhanced Hydrogen Evolution Reaction
ACS Materials Letters, 2024 Link
54
Remnant Copper Cation-assisted Atom Mixing in Multicomponent Nanoparticles
ACS Nano, 2024 Link
53
Lignin Structure Dynamics: Advanced Real-Time Molecular Sensing Strategies
Chemical Engineering Journal, 2024 Link
2023
52
Investigating High-Performance Non-Precious Transition Metal Oxide Catalysts for Nitrogen Reduction Reaction: A Multifaceted DFT–kMC–LSTM Approach
ACS Catalysis, 2023 Link
51
Scaling-Up Insights for Zinc–Air Battery Technologies Realizing Reversible Zinc Anodes
Advanced Materials, 2023 Link
50
Stochastic optimal control of mesostructure of supramolecular assemblies using dissipative particle dynamics and dynamic programming with experimental validation
Chemical Engineering Journal, 2023 Link
49
Heterointerface promoted trifunctional electrocatalysts for all temperature high-performance rechargeable Zn–air batteries
Nanoscale horizons, 2023 Link
2022
48
DFT-kMC analysis for identifying novel bimetallic electrocatalysts for enhanced NRR performance by suppressing HER at ambient conditions via active-site separation
ACS Catalysis, 2022 Link
47
Directing the surface atomic geometry on copper sulfide for enhanced electrochemical nitrogen reduction
ACS Catalysis, 2022 Link
46
Structural and Electronic Modulations of Imidazolium Covalent Organic Framework-Derived Electrocatalysts for Oxygen Redox Reactions in Rechargeable Zn–Air Batteries
ACS Applied Materials & Interfaces, 2022 Link
45
Theoretical investigations into the hydrogen evolution reaction of the carbon schwarzites: From electronics to structure-catalytic activity relationship
Carbon, 2022 Link
44
Designing and tuning the electronic structure of nickel–vanadium layered double hydroxides for highly efficient oxygen evolution electrocatalysis
ACS Catalysis, 2022 Link
43
Supramolecular polymer intertwined free-standing bifunctional membrane catalysts for all-temperature flexible Zn–air batteries
Nano-Micro Letters, 2022 Link
42
Hybridized heterostructure of CoS and MoS2 nanoparticles for highly-efficient and robust bifunctional water electrolysis
Applied Surface Science, 2022 Link
41
Theoretical validation of inhibition mechanisms of benzotriazole with copper and cobalt for CMP and post-CMP cleaning applications
Microelectronic Engineering, 2022 Link
40
Strain-induced carrier mobility modulation in organic semiconductors
Journal of Industrial and Engineering Chemistry, 2022 Link
39
Optimal rule-of-thumb design of NiFeMo layered double hydroxide nanoflakes for highly efficient and durable overall water-splitting at large currents
Journal of Materials Chemistry A, 2022 Link
38
SAXS-guided unbiased coarse-grained Monte Carlo simulation for identification of self-assembly nanostructures and dimensions
Soft Matter, 2022 Link
2021
37
State of charge dependent ordered and disordered phases in a Li[Ni1/3Co1/3Mn1/3]O2 cathode material
Materials Advances, 2021 Link
36
Single-atom oxygen reduction reaction electrocatalysts of Fe, Si, and N co-doped carbon with 3D interconnected mesoporosity
Journal of Materials Chemistry A, 2021 Link
35
Ampere-hour-scale zinc–air pouch cells
Nature Energy, 2021 Link
34
Experimental and theoretical insights into transition-metal (Mo, Fe) codoping in a bifunctional nickel phosphide microsphere catalyst for enhanced overall water splitting
ACS Applied Energy Materials, 2021 Link
33
Experimental and Theoretical Insights into the Borohydride-Based Reduction-Induced Metal Interdiffusion in Fe-Oxide@NiCo2O4 for Enhanced Oxygen Evolution
ACS Applied Materials & Interfaces, 2021 Link
32
Nanoporous Titanium-Oxo Molecular Cluster for CO2 Selective Adsorption
Bulletin of the Korean Chemical Society, 2021 Link
31
Bifunctional Covalent Organic Framework-Derived Electrocatalysts with Modulated p-Band Centers for Rechargeable Zn–Air Batteries
Advanced Functional Materials, 2021 Link
2020
30
Molecular engineering of nanostructures and activities on bifunctional oxygen electrocatalysts for Zinc-air batteries
Applied Catalysis B: Environ, 2020 Link
29
Designing a high-performance nitrogen-doped titanium dioxide anode material for lithium-ion batteries by unravelling the nitrogen doping effect
Nano Energy, 2020 Link
28
Densely colonized isolated Cu-N single sites for efficient bifunctional electrocatalysts and rechargeable advanced Zn-air batteries
Applied Catalysis B: Environmental, 2020 Link
27
Complementary hybrid semiconducting superlattices with multiple channels and mutual stabilization
Nano Letters, 2020 Link
26
Bias-Dependent Multichannel Transport in Graphene–Boron Nitride Heterojunction Nanoribbons
ACS Applied Electronic Materials, 2020 Link
25
Rational design of a PC3 monolayer: a high-capacity, rapidly charging anode material for sodium-ion batteries
Carbon, 2020 Link
24
Temperature-dependent lithium diffusion in phographene: Insights from molecular dynamics simulation
Journal of Industrial and Engineering Chemistry, 2020 Link
23
Role of transition metals in layered double hydroxides for differentiating the oxygen evolution and nonenzymatic glucose sensing
ACS applied materials & interfaces, 2020 Link
22
Tuning d-band centers by coupling PdO nanoclusters to WO 3 nanosheets to promote the oxygen reduction reaction
Journal of materials chemistry A, 2020 Link
21
A robust nonprecious CuFe composite as a highly efficient bifunctional catalyst for overall electrochemical water splitting
Small, 2020 Link
2019
20
Unraveling the controversy over a catalytic reaction mechanism using a new theoretical methodology: One probe and non-equilibrium surface Green's function
Nano Energy, 2019 Link
19
Enhanced catalytic activity of SO x-incorporated graphene for the hydrogen evolution reaction
Journal of Materials Chemistry A, 2019 Link
18
Phographene as a high-performance anode material with high specific capacity and fast Li diffusion: from structural, electronic, and mechanical properties to LIB applications
The Journal of Physical Chemistry C, 2019 Link
17
Two-dimensional haeckelite h567: A promising high capacity and fast Li diffusion anode material for lithium-ion batteries
Pergamon, 2019 Link
16
B3S monolayer: Prediction of a high-performance anode material for lithium-ion batteries
Journal of Materials Chemistry A, 2019 Link
15
Unveiling dual-linkage 3D hexaiminobenzene metal–organic frameworks towards long-lasting advanced reversible Zn–air batteries
Energy & Environmental Science, 2019 Link
2018
14
Electrocatalysts for fuel cells and hydrogen evolution-Theory to design
IntechOpen, 2018 Link
13
p- and n-type Doping Effects on the Electrical and Ionic Conductivities of Li4Ti5O12 Anode Materials
The Journal of Physical Chemistry C, 2018 Link
12
Metal-free oxygen evolution and oxygen reduction reaction bifunctional electrocatalyst in alkaline media: from mechanisms to structure–catalytic activity relationship
ACS sustainable chemistry & engineering, 2018 Link
11
Hierarchically Designed 3D Holey C2N Aerogels as Bifunctional Oxygen Electrodes for Flexible and Rechargeable Zn-Air Batteries
ACS nano, 2018 Link
10
Environmental Stimuli-Irresponsive Long-Term Radical Scavenging of 2D Transition Metal Dichalcogenides through Defect-Mediated Hydrogen Atom Transfer in Aqueous Media
Advanced Functional Materials, 2018 Link
9
Solid-State Rechargeable Zinc–Air Battery with Long Shelf Life Based on Nanoengineered Polymer Electrolyte
ChemSusChem, 2018 Link
8
2D transition metal dichalcogenides with glucan multivalency for antibody-free pathogen recognition
Nature Communications, 2018 Link
7
Efficiency Tuning of UVA/UVB Absorbance through Control over the Intramolecular Hydrogen Bonding of Triazine Derivatives
Bulletin of the Korean Chemical Society, 2018 Link
6
Adjustable intermolecular interactions allowing 2D transition metal dichalcogenides with prolonged scavenging activity for reactive oxygen species
Small, 2018 Link
5
Three-dimensional evaluation of compositional and structural changes in cycled LiNi1/3Co1/3Mn1/3O2 by atom probe tomography
Journal of Power Sources, 2018 Link
4
Molecular layer deposition of charge-transfer complex thin films with visible-light absorption
Organic Electronics, 2018 Link
2017
3
Deciphering the Electrocatalytic Activity of Nitrogen-Doped Carbon Embedded with Cobalt Nanoparticles and the Reaction Mechanism of Triiodide Reduction in Dye-Sensitized Solar Cells
The Journal of Physical Chemistry C, 2017 Link
2
Theoretical evaluation of the structure–activity relationship in graphene-based electrocatalysts for hydrogen evolution reactions
RSC advances, 2017 Link
1
Scalable 3-D carbon nitride sponge as an efficient metal-free bifunctional oxygen electrocatalyst for rechargeable Zn–air batteries
ACS nano, 2017 Link