논문
학회 94곳에서 발표 165건
Computational Structural Modeling and Electronic Structure Analysis of a Dual Step Anion Engineering in MnMoO4 for HER: A Density Functional Theory Study
Efficient Design of Multi-Objective Seawater Electrolysis Catalysts Using an Active Learning Framework for High-Entropy Alloys
Accelerating High-Entropy Alloy Discovery for Seawater Electrolysis via Active Learning and Multi-Objective Optimization
Multi-Objective Active Learning for the Design of Cost-Effective High-Entropy Alloy Catalysts in Seawater Electrolysis
Rational Design of Coke-Resistant Ni/γ-Al2O3 Catalysts for Mixed-Feed Dry Reforming: A Density Functional Theory Study
Atomistic Investigation of the Role of Surface Oxygen Functionalities in Nanodiamond-Based ASEIs for Dendrite Suppression in Lithium Metal Batteries
First-Principles Study on the Morphology Control and High-Efficiency 2-Electron Oxygen Reduction Reaction Properties of Metastable Phase Mo4P3
Defect Healing via Heteroatom Doping in Co4N for Enhanced Alkaline Hydrogen Evolution: A Density Functional Theory Study
An Innovative Low-Azole Metal Hard Mask Etchant with an Environmentally Sustainable Cu/Co Integration Scheme
능동학습 기반 다목적 설계를 통한 염수 수전해용 고엔트로피 합금 촉매 개발
Active-learning-driven multi-objective design of high-entropy alloy catalysts for saline water electrolysis
옥탄올 탈수 반응에서 알칼리 토금속 첨가에 따른 1-옥텐 선택도 변화
Synergistic Mechanism of Vacancy-Mediated Anion Relay in P/S-co-doped MnMoO4 for HER: A Density Functional Theory Study
Mechanistic Insights into Al-Enabled Vacancy Suppression and Hydrogen Spillover in Co4N: A DFT Study
Theoretical Investigation of Cr-doped NiOOH and MoO2 for Enhanced Activity and Selectivity in Alkaline Seawater Electrolysis
Self-Healing Strategy for Seawater Electrolysis: The Role of Fe(OH)4− in Stabilizing NiFe-LDH Anodes
Unraveling the Synergistic Stability and Activity of MnMoO4 via Vacancy-Mediated Anion Engineering: A Density Functional Theory Study
Unraveling the Enhanced Alkaline Hydrogen Evolution of Co4N via Al-Mediated Vacancy Healing: A Density Functional Theory Study
Mechanistic Insights into Interfacial Li-ion Dynamics on Oxygen-Functionalized Nanodiamonds: A Density Functional Theory Study
Designing Coke-Resistant Ni/γ-Al2O3 Catalysts for DRM and DRE with DFT Evaluation of the Best Motif under Mixed-Feed Conditions
Computational Insights into the Design of Stable and Efficient Perovskite-Based OER Electrocatalysts
Atomistic Insights into the Correlation between Ionomer Redistribution and Oxygen Permeability under Carbon Corrosion
Machine Learning-Guided Design of Azole-Free Corrosion Inhibitors for Cu CMP
Low-iridium based electrocatalysts and electrodes for high-performance polymer electrolyte membrane water electrolysis
Incorporation of Low-Valence Bimetallic Overlayer on Metal Oxide for Efficient Photoelectrochemical Glycerol Valorization
Accelerated Multi-Objective Optimization of High-Entropy Alloy Electrocatalysts for Hydrogen and Oxygen Evolution
Machine Learning-Guided, Density Functional Theory-Based Design of Azole-Free Corrosion Inhibitors for Cu CMP
Effect of Azole-Free Inhibitors on Cu Dissolution in H2O2 Based Wet Etching Solutions During Metal Hard Mask Removal: Experimental and Theoretical study
Computational Design of High-Performance, Durable Electrocatalysts for Solar-Driven PEM Electrolysis
MEPII: A Hybrid Infrastructure for Materials Ontology and AI-Based Research Acceleration
A Computational Study of the Enhanced Structural Stability and Electrochemical Performance of NaVO Cathodes in AZIBs
DFT Informed Catalyst Design: SISSO-Assisted Exploration of Ir3M Intermetallic Compounds for Hydrogen Evolution
Structural Diversity of MoP Catalysts for Hydrogen Peroxide Production: A Density Functional Theory Study
Computational Insights into the Design of Stable and Efficient Perovskite-Based OER Electrocatalysts
Effective Design of High-Entropy Alloy Catalysts Using Combined Approach of Density Functional Theory and Active Learning
액체 금속 기반 화학 기상 증착법을 이용한 고품질 MoP 단결정 합성 및 결정면 조절
Enhancing Selective Hydrogen Peroxide Production Through Structural Tuning of Molybdenum Phosphide Catalysts: A Density Functional Theory Study
A Computational Study of Copper Phthalocyanine as an Effective Catalyst for Li-CO2 Batteries
Enhanced Oxygen Evolution Reaction Performance of Co4N via Al and Sn Substitution: A DFT Study
Pathway Analysis and Catalyst Design for Coke Mitigation in Dry Reforming of CH4 and C2H6
Enhancing Lithium Metal Battery Performance: Investigating the Role of Oxygen-Rich Nanodiamonds in Suppressing Dendrite Formation Using Density Functional Theory