SNU CBE

밀도범함수 이론(DFT) density functional theory

방법 · 계산·시뮬레이션

73학부 논문
17교수
1,080억 국가 R&D(2015–24)
+57%증가율
6.13%서울대 비중

전자 밀도를 기반으로 물질의 전자구조와 에너지를 양자역학적으로 계산하는 제일원리 계산법이다.

연도별 학부 논문

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국가 R&D 과제 동향 (NTIS, 억 원)

15161718192021222324

2015–2024 과제 레코드 956건 · 10년 1,080억 · 2015–19 대비 2020–24 +57% · 대학 수행 87.3% · 서울대(본교) 6.13%. 매칭: 영문 키워드 'density functional theory', 국문 '밀도범함수', '제일원리계산'. 기관운영비·인력양성·출연연 주요사업비 등 과제 아닌 레코드는 뺐다.

매칭 과제의 NTIS 표준분류(1순위, 연구비 비중): 물리학 > 응집물질물리 27% · 재료 > 금속재료 13% · 화학 > 물리화학 11% · 에너지/자원 > 신재생에너지 9%

최근 주요 과제 (2022–2024, 연차 정부연구비 순)

연도과제수행기관부처억
2022희소자원 대체 첨단복합 자성물질 재료설계 개발막스플랑크한국포스텍연구소과학기술정보통신부7.3
2022생체 트랜스덕션 반응을 모사하는 카보-올가닉 기반 에너지 저장소재 설계서울대학과학기술정보통신부7.2
2023저활용 바이오매스를 이용한 이산화탄소 전환 플랫폼 화합물 (C4, C6) 제조 기술 개발한국화학연구원과학기술정보통신부6.9
2023X9R 초과 MLCC용 원천소재 기술개발연세대학과학기술정보통신부5.8
2023고효율 무수 암모니아 전해 수소생산 원천기술개발포항공과대학과학기술정보통신부5.0
2023적외선 편광 발광 소재 연구실영남대학과학기술정보통신부5.0
2024상태밀도 특이점에서의 양자물질 연구한양대학과학기술정보통신부4.7
2022다종 전하수송체 적용 고성능 아연이온전지전남대학과학기술정보통신부4.0

교수

교수연구분야논문2022년 이후
정유성공정시스템377
이원보공정시스템 · 고분자 및 유기 소재85
최장욱무기 및 전기전자 소재50
현택환무기 및 전기전자 소재54
박정원무기 및 전기전자 소재42
류재윤무기 및 전기전자 소재 · 고분자 및 유기 소재32
김지현공정시스템31
김도희공정시스템31
정인무기 및 전기전자 소재30
김연상무기 및 전기전자 소재 · 고분자 및 유기 소재21
이건희무기 및 전기전자 소재22
이창하공정시스템 · 생물 및 환경22
성영은무기 및 전기전자 소재10
황석연생물 및 환경10
윤제용생물 및 환경11
유동원고분자 및 유기 소재 · 생물 및 환경11
이규태무기 및 전기전자 소재11

연결되는 NTIS 분류

물리화학 12 화학공정 10 재료화학(구 나노화학) 5 유기화학 3 무기화학 2 전기화학 2 나노 화학공정기술 1

논문 (최신순)

연도논문학부 저자피인용
2026Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO 2 Photoreduction on TiO 2 화학공정 › 촉매/반응기술
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현택환3
2026Area-Selective Atomic Layer Deposition of Ru Using Phenyl Silane Inhibitors: Comparison between Amino and Methoxy Head Groups
Chemistry of Materials
이원보0
2026Steric Hindrance of Proton Donors Modulates Heterogeneous Electrochemical Nitrogen Reduction Reaction Selectivity in Nonaqueous Electrolytes 전기화학 › 에너지 변환/저장 전기화학
Journal of the American Chemical Society
류재윤, 정유성0
2026Interhalogen Complexation Suppresses Hydrolysis–Corrosion Cross‐Talk Degradation in Aqueous Two‐Electron Zn–I 2 Batteries
Small
이규태0
2026Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy
Advanced Science
정유성0
2025From prediction to synthesis: DFT-active learning-guided design of multimetallic catalysts for hydrogen evolution
Chemical Engineering Journal
이원보13
2025Production of high-carbon-number hydrocarbon bio-aviation fuels via catalytic hydrogenation of vanillin and non-catalytic condensation: a mechanistic study with DFT and experimental insights
Green Chemistry
김도희7
2025Inhibitory effects of microplastics on the oxidative degradation of phenanthrene during advanced oxidation processes: A kinetic and DFT study
Journal of Hazardous Materials
이창하6
2025Heterogeneous Bifunctional Ni Single-Atom Catalyst on Carbon Nitride for Selective C(sp2)–C(sp3) Coupling 유기화학 › 유기합성방법론
ACS Nano
유동원, 현택환3
2025Surface Defects in Magic‐Sized (CdSe) 13 Clusters: A Combined Optical and Theoretical Approach 물리화학 › 분광학
Small Structures
현택환3
2025Electrochemical anilinium reduction: identifying the metastable surface intermediate on Pt and its voltage-driven decomposition to hydrogen evolution
Journal of Materials Chemistry A
이원보1
2024Identifying the active sites and intermediates on copper surfaces for electrochemical nitrate reduction to ammonia 전기화학 › 에너지 변환/저장 전기화학
Chemical Science
정유성71
2024Ligand-modified nanoparticle surfaces influence CO electroreduction selectivity
Nature Communications
이건희66
2024Machine learning-enabled fast exploration of stable and active single-atom catalysts for oxygen evolution reaction
The Innovation Materials
정유성22
2024Optimizing Electrochemical Furfural Hydrogenation on Pt via Bimetallic Colocalization of Cu 재료화학(구 나노화학) › 나노재료화학
ACS Catalysis
류재윤, 윤제용, 이원보22
2024Unveiling interfacial interaction between antimony oxyanions and boehmite nanorods: Spectroscopic evidence and density functional theory analysis
Journal of Hazardous Materials
이창하5
2024Ferromagnetic stability optimization via oxygen-vacancy control in single-atom Co/TiO 2 nanostructures 나노 화학공정기술 › 나노소재 합성기술
Proceedings of the National Academy of Sciences
현택환2
2023Surface Oxygen Vacancy Inducing Li‐Ion‐Conducting Percolation Network in Composite Solid Electrolytes for All‐Solid‐State Lithium‐Metal Batteries
Small
김연상23
2023Electrochemical Stability Windows of Sulfone-Based Electrolyte System for Lithium Metal Batteries: Insight from MD-Assisted DFT Calculation
The Journal of Physical Chemistry C
이원보11
2022A metal-supported single-atom catalytic site enables carbon dioxide hydrogenation 화학공정 › 촉매/반응기술
Nature Communications
이건희213
2022Single‐Atom Molybdenum‐N 3 Sites for Selective Hydrogenation of CO 2 to CO 화학공정 › 촉매/반응기술
Angewandte Chemie International Edition
정유성75
2022Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility 화학공정 › 촉매/반응기술
Nature Communications
정유성22
2022H trapping at the metastable cation vacancy in α-Ga2O3 and α-Al2O3
Applied Physics Letters
김지현18
2022Recent progress in computational discovery of Heusler alloys
Bulletin of the Korean Chemical Society
정유성10
2022Complex ligand adsorption on 3D atomic surfaces of synthesized nanoparticles investigated by machine-learning accelerated ab initio calculation 재료화학(구 나노화학) › 재료구조화학
Nanoscale
박정원2
2022Response to Comment on “Reversible disorder-order transitions in atomic crystal nucleation”
Science
박정원1
2021Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package 물리화학 › 양자화학/전산화학
The Journal of Chemical Physics
정유성1,318
2021Enhanced ferroelectric switching speed of Si-doped HfO2 thin film tailored by oxygen deficiency
Scientific Reports
박정원73
2021Defect‐Engineered n‐Doping of WSe2 via Argon Plasma Treatment and Its Application in Field‐Effect Transistors
Advanced Materials Interfaces
김지현37
2021Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field
ACS Omega
이원보36
2021Growth modulation of atomic layer deposition of HfO 2 by combinations of H 2 O and O 3 reactants
Dalton Transactions
박정원23
2021Pd3Pb Nanosponges for Selective Conversion of Furfural to Furfuryl Alcohol under Mild Condition
Small Methods
정유성13
2021Surface overgrowth on gold nanoparticles modulating high-energy facets for efficient electrochemical CO 2 reduction 유기화학 › 유기초분자화학
Nanoscale
정유성10
2021Chemical control of the Rashba spin splitting size of α -GeTe(111) surface states by adjusting the potential at the topmost atomic layer
Physical review. B./Physical review. B
정인8
2020Progress in Computational and Machine‐Learning Methods for Heterogeneous Small‐Molecule Activation 화학공정 › 촉매/반응기술
Advanced Materials
정유성70
2020Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals
Journal of Chemical Information and Modeling
정유성50
2020One Step Further in the Elucidation of the Crystallographic Structure of Whitlockite
Crystal Growth & Design
황석연30
2020Oxidative Methane Conversion to Ethane on Highly Oxidized Pd/CeO2 Catalysts Below 400 °C 화학공정 › 촉매/반응기술
ChemSusChem
김도희17
2019Hydrated Intercalation for High‐Performance Aqueous Zinc Ion Batteries
Advanced Energy Materials
정유성, 최장욱340
2019Activation of Ni Particles into Single Ni–N Atoms for Efficient Electrochemical Reduction of CO2 화학공정 › 촉매/반응기술
Advanced Energy Materials
정유성330

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교수 12

현택환 · 이원보 · 최장욱 · 김도희 · 정유성 · 이창하 · 김지현 · 박정원 · 김연상 · 정인 · 류재윤 · 이건희

논문 73

Optimizing Electrochemical Furfural Hydrogenation on Pt via Bimetallic · Heterogeneous Bifunctional Ni Single-Atom Catalyst on Carbon Nitride f · Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO 2 · Progress in Computational and Machine‐Learning Methods for Heterogeneo · Cu Intercalation and Br Doping to Thermoelectric SnSe2 Lead to Ultrahi · Ligand-modified nanoparticle surfaces influence CO electroreduction se · Identifying the active sites and intermediates on copper surfaces for · A metal-supported single-atom catalytic site enables carbon dioxide hy · Carbon dioxide mediated, reversible chemical hydrogen storage using a · Activation of Ni Particles into Single Ni–N Atoms for Efficient Electr · Thermoelectric transport properties of Pb doped SnSe alloys (PbxSn1-xS · Lattice Transparency of Graphene · TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements · Origin of unusual spinel-to-layered phase transformation by crystal wa · Practical Microkinetic Modeling Approach for Methanol Synthesis from S · Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduc · Machine learning-enabled fast exploration of stable and active single- · Improved reversibility in lithium-oxygen battery: Understanding elemen · Steric Hindrance of Proton Donors Modulates Heterogeneous Electrochemi · Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M2(dobpdc) · On the mechanism of high product selectivity for HCOOH using Pb in CO · From prediction to synthesis: DFT-active learning-guided design of mul · Surface overgrowth on gold nanoparticles modulating high-energy facets · Automated exploitation of the big configuration space of large adsorba · Hydrated Intercalation for High‐Performance Aqueous Zinc Ion Batteries · Enhanced Pseudocapacitance in Multicomponent Transition‐Metal Oxides b · Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theo · Chemisorption of NH3 on Monomeric Vanadium Oxide Supported on Anatase · Electrochemical Stability Windows of Sulfone-Based Electrolyte System · Computational exploration of borophane-supported single transition met · Ambient Stabilization of Few Layer Phosphorene via Noncovalent Functio · Inhibitory effects of microplastics on the oxidative degradation of ph · Understanding the Effects of Au Morphology on CO 2 Electrocatalysis · Oxidative Methane Conversion to Ethane on Highly Oxidized Pd/CeO2 Cata · Single‐Atom Molybdenum‐N 3 Sites for Selective Hydrogenation of CO 2 t · Complex ligand adsorption on 3D atomic surfaces of synthesized nanopar · Recent progress in computational discovery of Heusler alloys · H trapping at the metastable cation vacancy in α-Ga2O3 and α-Al2O3 · Assessments of Semilocal Density Functionals and Corrections for Carbo · Lattice Convolutional Neural Network Modeling of Adsorbate Coverage Ef · Production of high-carbon-number hydrocarbon bio-aviation fuels via ca · Defect‐Engineered n‐Doping of WSe2 via Argon Plasma Treatment and Its · Electrochemical anilinium reduction: identifying the metastable surfac · Growth modulation of atomic layer deposition of HfO 2 by combinations · Modulating the magnetic behavior of Fe( ii )–MOF-74 by the high electr · Ferromagnetic stability optimization via oxygen-vacancy control in sin · Surface Oxygen Vacancy Inducing Li‐Ion‐Conducting Percolation Network · Surface Defects in Magic‐Sized (CdSe) 13 Clusters: A Combined Optical · Ultralow Overpotential of Hydrogen Evolution Reaction using Fe‐Doped D · Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unifi · A soft damping function for dispersion corrections with less overfitti · Nanostructuring one-dimensional and amorphous lithium peroxide for hig · Analytical Double-Hybrid Density Functional Based on the Polynomial Se · Response to Comment on “Reversible disorder-order transitions in atomi · Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen F · A potential role of a substrate as a base for the deprotonation pathwa · Structure dependent active sites of Ni x S y as electrocatalysts for h · Enhanced ferroelectric switching speed of Si-doped HfO2 thin film tail · Flexible Few-Layered Graphene for the Ultrafast Rechargeable Aluminum- · Defect-engineered graphene chemical sensors with ultrahigh sensitivity 외 13개