| 2023 | A Density-Functional Theory Study on Mechanisms of the Electrochemical Nitrogen Reduction Reaction on the Nickel(100) Surface; [범밀도함수이론에 기초한 니켈(100) 표면에서의 전기화학적 질소환원반응 메커니즘에 관한 연구] | 이상헌 | Article |
| 2020 | Ab Initio-Based Structural and Thermodynamic Aspects of the Electrochemical Lithiation of Silicon Nanoparticles | 이상헌 | Article |
| 2021 | Ab Initio-Based Thermodynamics Analysis of Electrocatalysts and Lithium Ion Conductors | 임새미 | Master's Thesis |
| 2021 | Agent molecule modulated low-temperature activation of solid-state lithium-ion transport for polymer electrolytes | 이상헌 | Article |
| 2025 | Amorphous lithium carbonate as a superior lithium transport pathway in inorganic solid electrolyte interphases | 이상헌 | Article |
| 2023 | Analysis of Solid Electrolytes and Electrocatalyst | 권은지 | Master's Thesis |
| 2022 | Bandgap modulation in the two-dimensional core-shell-structured monolayers of WS2 | 이상헌; 조수연 | Article |
| 2025 | Basal and edge plane activity of two-dimensional Dirac semimetal NiTe2 for hydrogen evolution reaction | 이상헌; 조수연 | Article |
| 2025 | Commensurate, Incommensurate, and Reconstructed Structures of Multilayer Transition Metal Dichalcogenide and Their Applications | 이상헌 | Review |
| 2024 | Computational Chemistry Simulation Based Understanding of Dual Atom Catalysts in Nitrogen Reduction Reaction Mechanism | 한윤지 | Master's Thesis |
| 2024 | Controlled charge injection into nitrogen for efficient electrochemical nitrogen reduction based on metal-on-boron compound catalysts | 이상헌 | Article |
| 2025 | Coupling between surface reaction and subsurface mass transport for atomic layer etching of cobalt by hexafluoroacetylacetone | 이상헌 | Article |
| 2026 | Dimethylsulfamoyl Fluoride-Based Electrolyte With Dual Cathodic-Anodic Stability for Sodium-Ion and Sodium-Metal Batteries | 이상헌 | Article |
| 2015 | Direct Cd-to-Pb Exchange of CdSe Nanorods into PbSe/CdSe Axial Heterojunction Nanorods | 이상헌 | Article |
| 2015 | Effects of Carbohydrates on the Hydrodeoxygenation of Lignin-Derived Phenolic Compounds | 이상헌 | Article |
| 2023 | Energy Landscapes for Lithium Incorporation and Diffusion in Multidomain Silicon Suboxide Anode Materials | 이상헌 | Article |
| 2025 | Factors governing surface reactions leading to nitridation of nickel catalysts in ammonia-fueled solid oxide fuel cells | 이상헌 | Article |
| 2023 | First-Principles Analysis of Nitrogen Reduction Reactions on Ruthenium Catalyst Surfaces for Electrochemical Ammonia Synthesis; [전기화학적 암모니아 합성을 위한 루테늄 촉매 표면에서의 질소 환원반응 메커니즘 해석의 위한 제1원리 모델링] | 이상헌 | Article |
| 2016 | Impact of d-Band Occupancy and Lattice Contraction on Selective Hydrogen Production from Formic Acid in the Bimetallic Pd3M (M = Early Transition 3d Metals) Catalysts | 이상헌 | Article |
| 2026 | Influence of Al2(SO4)3 Electrolyte Additive on Cell Potential and Reaction Mechanism in Aqueous Acidic Zn–MnO2 Batteries | 이상헌 | Article |
| 2016 | Low-coordinated surface atoms of CuPt alloy cocatalysts on TiO2 for enhanced photocatalytic conversion of CO2 | 이상헌 | Article |
| 2021 | Modeling Electron-Transfer Degradation of Organic Light-Emitting Devices | 유영민; 이상헌 | Article |
| 2018 | Molecule-Driven Shape Control of Metal Co-Catalysts for Selective CO2 Conversion Photocatalysis | 이상헌 | Article |
| 2022 | Oxygen promoter on copper-silver coupling for electrochemical carbon dioxide reduction catalysts | 이상헌 | Article |
| 2026 | Plasma-assisted thermal atomic layer etching for palladium and surface structure analysis with density-functional theory | 이상헌 | Article |
| 2025 | Prediction of enthalpy of vaporization for particulate matter through molecular dynamics using OPLS force field | 이상헌 | Article |
| 2022 | Revisiting Solvent-Dependent Roles of the Electrolyte Counteranion in Li-O2 Batteries upon CO2 Incorporation | 김동하; 이상헌; Filipe Marques Mota | Article |
| 2015 | Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1-xN | 이상헌 | Article |
| 2017 | Role of Heteronuclear Interactions in Selective H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M = Late Transition FCC Metal) Catalysts | 이상헌 | Article |
| 2021 | Structure-Activity Relationship of Defective-Graphene-Based FeN_(4) Catalyst for Hydrogen Fuel Cells | 박희선 | Master's Thesis |
