교수소개

김중한 교수

Kim Joonghan

연구분야

물리화학, 양자화학, 계산화학, 광화학

연구키워드

전자구조 분자동역학 반응 메커니즘 원뿔 교차점 계간 교차

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English

김중한 교수는 한양대학교 화학과에서 학사학위를 받았으며, 한국과학기술원 (KAIST) 화학과에서 박사학위를 받았다. 일본 Kyoto University, Fukui Institute for Fundamental Chemistry 에서 박사 후 연구원으로 근무하였고, 2012년 9월부터 가톨릭대학교 화학과에서 근무하고 있다. 수준 높은 양자화학 계산 방법을 사용하여 바닥 상태 및 들뜬 상태의 분자 특성에 대해 연구하고 있으며, 화학 반응 메커니즘을 규명하는 연구를 하고 있다. 또한 원뿔 교차점 및 계간 교차를 포함하는 광화학 반응 메커니즘을 규명하는 연구를 하고 있으며, 이에 대한 비단열 분자 동역학 시뮬레이션을 수행하고 있다. 나노 재료 물질에 대한 반경험적 분자 동역학 시뮬레이션을 수행하여 재료 물질 특성을 밝히는 연구를 하고 있다. 반도체 공정에서 발생하는 온실 가스의 온실 효과 기여도인 Global Warming Potential (GWP)를 이론적으로 계산하는 연구를 수행하고 있으며, 반도체 공정 중 화학 종을 규명하는 플라즈마 시뮬레이션 연구를 수행하고 있다.

최종학력

2010.01.11 | 한국과학기술원 | 화학과 | 이학박사

연구실적

2024.06 | 교신저자 | JOURNAL OF CHEMICAL PHYSICS, 제160권 22호
Quantum chemical calculations of electron affinities of alkaline earth metal atoms (Ca, Sr, Ba, and Ra)
2024.04 | 공동저자 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 제146권 16호, pp.11440-11449
Phosphorus-Ligand Redox Cooperative Catalysis: Unraveling Four-Electron Dioxygen Reduction Pathways and Reactive Intermediates
2023.12 | 공동저자 | ACS APPLIED ENERGY MATERIALS, 제6권 24호, pp.12503-12514
Single and Double Alkoxybenzothiadiazole-Dithienosilole-Based Nonfused Ring Electron Acceptors for Organic Solar Cells
2023.12 | 교신저자 | ANGEWANDTE CHEMIE INTERNATIONAL EDITION, 제62권 50호
Increasing Chemical Diversity of B<inf>2</inf>N<inf>2</inf> Anthracene Derivatives by Introducing Continuous Multiple Boron-Nitrogen Units
2023.07 | 제1저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제127권 28호, pp.5815-5822
Do Planar Tetracoordinate Fluorine Atoms Exist? Revisiting a Theoretical Prediction
2023.07 | 제1저자 | CHEMPHYSCHEM, 제24권 13호
Photochemical Reaction Mechanism of Intramolecular H Transfer Reaction of H2C3O+• Radical Cation
2023.07 | 교신저자 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 제25권 26호, pp.17230-17237
Ultrafast photoisomerization mechanism of azaborine revealed by nonadiabatic molecular dynamics simulations
2023.04 | 제1저자 | JOURNAL OF CHEMICAL PHYSICS, 제158권 15호
High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of+7 oxidation state for tellurium
2023.03 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS, pp.3103-3110
Extracting Kinetics and Thermodynamics of Molecules without Heavy Atoms via Time-Resolved Solvent Scattering Signals
2022.11 | 공동저자 | NANOMATERIALS, 제12권 21호
Organic–Inorganic Hybrid Device with a Novel Deep-Blue Emitter of a Donor–Acceptor Type, with ZnO Nanoparticles for Solution-Processed OLEDs
2022.10 | 공동저자 | POLYMER, 제257권
Efficient ternary organic solar cells with BT-rhodanine-based nonfullerene acceptors in a PM6:Y6-BO blend
2022.07 | 교신저자 | Bulletin of the Korean Chemical Society, 제43권 7호, pp.955-965
Theoretical study on molecular properties of SbXn (X = F and Cl, n=1-5) and SbXn- (X = F and Cl, n=1-6) including spin-orbit coupling
2022.06 | 공동저자 | CHEMICAL COMMUNICATIONS, 제58권 53호, pp.7380-7383
Photoactivation of triosmium dodecacarbonyl at 400 nm probed with time-resolved X-ray liquidography
2021.11 | 교신저자 | CHEMICAL COMMUNICATIONS, 제57권 91호, pp.12147-12150
PN-Doped tetraphenylnaphthalene: a straightforward synthetic strategy analogous to BN-annulation
2021.09 | 공동저자 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 제143권 35호, pp.14261-14273
Optical Kerr Effect of Liquid Acetonitrile Probed by Femtosecond Time-Resolved X-ray Liquidography
2021.08 | 공동저자 | NATURE COMMUNICATIONS, 제12권 1호
Filming ultrafast roaming-mediated isomerization of bismuth triiodide in solution
2021.07 | 공동저자 | POLYMER, 제228권
Effect of extending fluorinated thiophene pi-bridges of BDT- and TT-based polymers for nonfullerene organic solar cells
2021.06 | 제1저자 | MOLECULAR PHYSICS
Multireference configuration interaction and coupled cluster study of Gold monosulfide (AuS) including spin–orbit coupling
2021.02 | 공동저자 | CHEMICAL SCIENCE, 제12권 6호, pp.2114-2120
Ultrafast structural dynamics of in-cage isomerization of diiodomethane in solution
2020.10 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY C, 제124권 42호, pp.22993-23003
Molecular-Level Understanding of Excited States of N-Annulated Rylene Dye for Dye-Sensitized Solar Cells
2020.09 | 교신저자 | COMPUTATIONAL AND THEORETICAL CHEMISTRY, 제1186권
Quantum chemical study of molecular properties of AsXn (X = F and Cl, n=1-5) and AsXn- (X = F and Cl, n=1-6)
2020.07 | 공동저자 | JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
High electroluminescence efficiency and long device lifetime of a fluorescent green-light emitter using aggregation-induced emission
2020.06 | 공동저자 | NATURE, 제582권 7813호, pp.520-524
Mapping the emergence of molecular vibrations mediating bond formation
2019.12 | 공동저자 | JOURNAL OF MATERIALS CHEMISTRY C, 제7권 46호, pp.14709-14716
Highly efficient dual-core derivatives with EQEs as high as 8.38% at high brightness for OLED blue emitters
2019.08 | 교신저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제123권 33호, pp.7246-7254
Theoretical Investigation of Excited-State Intramolecular Proton Transfer and Photoisomerization of 2-(Iminomethyl)phenol
2019.08 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY A
Electronic and Structural Dynamics of Dicyanoaurate Trimer in Excited State
2019.07 | 공동저자 | JOURNAL OF CHEMICAL PHYSICS, 제150권 22호
Fate of transient isomer of CH2I2: Mechanism and origin of ionic photoproducts formation unveiled by time-resolved x-ray liquidography
2019.05 | 교신저자 | COMPUTATIONAL AND THEORETICAL CHEMISTRY, 제1156권, pp.12-19
TDDFT investigation of electronic and optical properties of diaryl-substituted naphtho[1,2-d:5,6-d′]bis-(oxaphosphole) compounds
2019.01 | 교신저자 | MOLECULAR PHYSICS, 제117권 2호, pp.241-250
Density functional and ab initio study of samarium dihalides, SmX2 (X = I, Br, and Cl)
2018.05 | 교신저자 | MOLECULAR PHYSICS, 제116권 12호, pp.1581-1588
Effect of phosphorus on the electronic and optical properties of naphthoxaphospholes: theoretical investigation
2018.04 | 교신저자 | CHEMICAL PHYSICS LETTERS, 제698권, pp.72-76
Unusually high stability of B<inf>12</inf>(BO)<inf>12</inf>2−achieved by boronyl ligand manipulation: Theoretical investigation
2018.04 | 교신저자 | Bulletin of the Korean Chemical Society, 제39권 4호, pp.427-434
TDDFT and MS-CASPT2 Study of the Excited States of Para-Methoxymethylcinnamate
2018.03 | 공동저자 | JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 제56권 6호, pp.653-660
Synthesis and characterization of highly conjugated side-group-substituted benzo[1,2-b:4,5-b]dithiophene-based copolymer for use in organic solar cells
2018.02 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 제9권 3호, pp.647-653
Direct Observation of a Transiently Formed Isomer during Iodoform Photolysis in Solution by Time-Resolved X-ray Liquidography
2017.12 | 공동저자 | RSC ADVANCES, 제7권 88호, pp.55582-55593
Achieving a high-efficiency dual-core chromophore for emission of blue light by testing different side groups and substitution positions
2017.09 | 교신저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제121권 35호, pp.6531-6537
Mechanistic Investigation of Thermal and Photoreactions between Boron and Silane
2017.05 | 교신저자 | COMPUTATIONAL AND THEORETICAL CHEMISTRY, 제1108권, pp.23-28
Theoretical investigation of the molecular properties of PtBO and PdBO
2017.05 | 교신저자 | DALTON TRANSACTIONS, 제46권 18호, pp.6013-6023
Hierarchical BiOI nanostructures supported on a metal organic framework as efficient photocatalysts for degradation of organic pollutants in water
2017.03 | 교신저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제121권 12호, pp.2410-2419
Benchmark Study of Density Functional Theory for Neutral Gold Clusters, Au-n (n=2-8)
2017.03 | 교신저자 | CHEMICAL PHYSICS, 제485-486권, pp.60-66
Density functional and ab initio investigation of S<inf>2</inf>N<inf>2</inf> and (SN)<inf>2</inf>
2017.02 | 교신저자 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 제117권 4호
Spin-orbit ab initio and density functional theory investigation of bismuth monoboronyl, BiBO
2017.01 | 교신저자 | THEORETICAL CHEMISTRY ACCOUNTS, 제136권 1호
Reaction mechanism of cyanoethynyl radical (C<inf>3</inf>N) with ethylene (C<inf>2</inf>H<inf>4</inf>) to form C<inf>5</inf>H<inf>3</inf>N and H: a theoretical investigation
2016.11 | 교신저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제120권 46호, pp.9198-9202
Ab Initio Investigation of the Ground States of F2P(S)N, F2PNS, and F2PSN
2016.09 | 교신저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제120권 38호, pp.7496-7502
Spin-Orbit Effect on the Molecular Properties of TeXn (X = F, CI, Br, and I; n=1, 2, and 4): A Density Functional Theory and Ab Initio Study
2016.05 | 교신저자 | THEORETICAL CHEMISTRY ACCOUNTS, 제135권 5호
Ground and low-lying excited states of PtCN and PdCN: theoretical investigation including spin–orbit coupling
2016.04 | 교신저자 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 제116권 7호, pp.547-554
Reactivity of molecular oxygen with aluminum clusters: Density functional and Ab Initio molecular dynamics simulation study
2016.04 | 교신저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제120권 13호, pp.2128-2134
Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes
2016.01 | 공동저자 | JOURNAL OF MATERIALS CHEMISTRY C, 제4권 14호, pp.2784-2792
Excimer emission based on the control of molecular structure and intermolecular interactions
2016.01 | 공동저자 | JOURNAL OF MATERIALS CHEMISTRY C, 제4권 17호, pp.3833-3842
Highly efficient emitters of ultra-deep-blue light made from chrysene chromophores
2015.12 | 교신저자 | Bulletin of the Korean Chemical Society, 제36권 12호, pp.2801-2809
High-Level Ab Initio Calculations of Molecular Properties of Chromium Monocarbonyl, CrCO
2015.09 | 공동저자 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 제17권 36호, pp.23298-23302
Identifying the major intermediate species by combining time-resolved X-ray solution scattering and X-ray absorption spectroscopy
2015.06 | 교신저자 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 제150권 0호, pp.557-564
Synthesis and detailed spectroscopic characterization of various hydroxy-functionalized fluorescent chalcones: A combined experimental and theoretical study
2015.06 | 제1저자 | CHEMPHYSCHEM, 제16권 8호, pp.1670-1675
"Theoretical Investigation of the Reaction Mechanism of the Photoisomerization of 1,2-Dihydro-1,2-azaborine"
2015.04 | 교신저자 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 제17권 14호, pp.8633-8637
Solvent-dependent structure of molecular iodine probed by picosecond X-ray solution scattering
2015.02 | 공동저자 | NATURE, 제518권 7539호, pp.385-389
Direct observation of bond formation in solution with femtosecond X-ray scattering
2015.01 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 제6권 2호, pp.244-249
Ab Initio Analysis of Auger-Assisted Electron Transfer
2014.11 | 교신저자 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 제114권 21호, pp.1466-1471
Density functional and multiconfigurational ab initio study of the ground and excited states of Os2
2014.10 | 공동저자 | CHEMICAL COMMUNICATIONS, 제50권 91호, pp.14145-14148
Excimer formation in organic emitter films associated with a molecular orientation promoted by steric hindrance
2014.06 | 공동저자 | JOURNAL OF MATERIALS CHEMISTRY C, 제2권 24호, pp.4737-4747
Synthesis and electroluminescence properties of highly efficient dual core chromophores with side groups for blue emission
2014.04 | 공동저자 | NATURE CHEMISTRY, 제6권, pp.259-260
Reply to 'Contradictions in X-ray structures of intermediates in the photocycle of photoactive yellow protein'
2014.01 | 교신저자 | CHEMICAL PHYSICS LETTERS, 제592권 0호, pp.24-29
Density functional and multireference ab initio study of the ground and excited states of Ru2
2014.01 | 공동저자 | MACROMOLECULES, 제47권 1호, pp.97-105
Highly Conjugated Side-Chain-Substituted Benzo[1,2-b:4,5-b ']dithiophene-Based Conjugated Polymers for Use in Polymer Solar Cells
2013.11 | 공동저자 | CHEMPHYSCHEM, 제14권 16호, pp.3687-3697
Global reaction pathways in the photodissociation of I3 - ions in solution at 267 and 400 nm studied by picosecond X-ray liquidography
2013.10 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 제4권 19호, pp.3345-3350
Prospect of retrieving vibrational wave function by single-object scattering sampling
2013.09 | 교신저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제117권 38호, pp.9293-9303
Density functional theory assessment of molecular structures and energies of neutral and anionic Aln (n = 2-10) clusters
2013.05 | 교신저자 | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 제34권 5호, pp.1551-1554
Theoretical Investigation of the Reaction of Ce+ with Water in the Gas Phase: Density Functional Theory Calculations
2013.05 | 제1저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제117권 18호, pp.3861-3868
Multireference Ab initio study of the ground and low-lying excited states of Cr(CO)2 and Cr(CO)3
2013.04 | 공동저자 | PHYSICAL REVIEW LETTERS, 제110권 16호, pp.0-0
Solvent-dependent molecular structure of ionic species directly measured by ultrafast x-ray solution scattering
2013.03 | 공동저자 | NATURE CHEMISTRY, 제5권 3호, pp.212-220
Volume-conserving trans-cis isomerization pathways in photoactive yellow protein visualized by picosecond X-ray crystallography
2013.02 | 제1저자 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 제9권 2호, pp.1087-1092
Strong spin-orbit coupling facilitates C-H activation in the reactions of Os+ with CH3F: Theoretical investigations
2012.06 | 제1저자 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 제134권 22호, pp.9311-9319
Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes
2012.04 | 교신저자 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 제112권, pp.1913-1925
Theoretical study on the reaction of butadiynyl radical (C4H) with ethylene (C2H4) to form C6H4 and H
2012.03 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제116권 11호, pp.2713-2722
Structural Dynamics of 1,2-Diiodoethane in Cyclohexane Probed by Picosecond X-ray Liquidography
2011.10 | 제1저자 | PHYSICAL REVIEW LETTERS, 제107권 17호
Determination of Local Chirality in Irregular Single-Walled Carbon Nanotubes Based on Individual Hexagons
2011.06 | 제1저자 | THEORETICAL CHEMISTRY ACCOUNTS, 제129권 3-5호, pp.343-347
Spin-orbit ab initio study of two low-lying states of chloroiodomethane cation
2011.02 | 제1저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제115권 7호, pp.1264-1271
Density Functional and Spin-Orbit Ab Initio Study of CF3Br: Molecular Properties and Electronic Curve Crossing
2010.10 | 제1저자 | JOURNAL OF CHEMICAL PHYSICS, 제133권 14호
Spin-orbit density functional and ab initio study of HgXn (X=F, Cl, Br, and I; n=1, 2, and 4)
2010.06 | 공동저자 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 제12권 37호, pp.11536-11547
Photochemistry of HgBr2 in methanol investigated using time-resolved X-ray liquidography
2010.05 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제114권 18호, pp.5630-5639
Molecular Structures, Energetics, and Electronic Properties of Neutral and Charged Hg-n Clusters (n=2-8)
2010.03 | 공동저자 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 제132권 8호, pp.2600-2607
Ultrafast X-ray Solution Scattering Reveals Different Reaction Pathways in the Photolysis of Triruthenium Dodecacarbonyl (Ru-3(CO)(12)) after Ultraviolet and Visible Excitation
2009.10 | 제1저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제113권 42호, pp.11382-11389
Theoretical Study on the Reaction of Ti+ with Acetone and the Role of Intersystem Crossing
2009.10 | 제1저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제113권 41호, pp.11059-11066
Density Functional and ab Initio Investigation of CF2ICF2I and CF2CF2I Radicals in Gas and Solution Phases
2008.05 | 공동저자 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 제130권 18호, pp.5834-5834
Capturing transient structures in the elimination reaction of haloalkane in solution by transient X-ray diffraction
2008.01 | 공동저자 | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 제47권 6호, pp.1047-1050
Transient X-ray diffraction reveals global and major reaction pathways for the photolysis of iodoform in solution
2007.05 | 제1저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제111권, pp.4697-4710
Density functional and ab initio study of Cr(CO)(n) (n=1-6) complexes
2007.02 | 제1저자 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 제107권, pp.458-463
Density functional and ab initio studies on structures and energies of the ground state of CrCO
2006.09 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제110권, pp.11178-11187
Structure of the photodissociation products of CCl4, CBr4, and CI4 in solution studied by DFT and ab initio calculations
2006.06 | 공동저자 | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 제103권, pp.9410-9415
Spatiotemporal reaction kinetics of an ultrafast photoreaction pathway visualized by time-resolved liquid x-ray diffraction
2005.11 | 공동저자 | JOURNAL OF PHYSICAL CHEMISTRY A, 제109권, pp.10451-10458
Photodissociation reaction of 1,2-diiodoethane in solution: A theoretical and X-ray diffraction study