RESEARCH

Research interests

Prediction of Properties of High Energy Density Materials
Computer-Aided Drug Desing: 3D-QSAR, Docking, and de novo Design
Molecular Mechanism for Utilization of Carbon Dioxide
Molecular understanding for Quorum Sensing and Inhibitor Design
Theoretical Organic and Organometallic Chemistry

Research

Thesis펼치기
- Theoretical Study on the Reaction of Vinylformate with Hydroxide Ion, 1989
Journal Articles펼치기
- Revolutionizing flexible Electronics: Integrating liquid metal DIW 3D printing by bimolecular interpenetrating network, CHEMICAL ENGINEERING JOURNAL, 151013, 2024
- Discovery of novel glucosinolates inhibiting advanced glycation end products: Virtual screening and molecular dynamic simulation, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, Vol.91,No.9, 1351~1360, 2023
- Theoretically and Experimentally Exploring the Isobaric Vapor?Liquid Associating Behavior for Binary and Ternary Mixtures Containing Methanol, Water, and Ethanoic Acid, Journal of Chemical & Engineering Data, 2610~2628, 2023
- Theoretical Studies on 2,3,5,6-Tetra(1H-tetrazol-5-yl) pyrazine and 1,1-Diamino-2,2-Dinitroethylene Blending System, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2022
- Mechanistic study on the depolymerization of typical lignin-derived oligomers catalyzed by Pd/NbOPO4, MOLECULAR CATALYSIS, Vol.528, 112500, 2022
- Molecular dynamics study of H4TTP crystal morphology, Bulletin of the Korean Chemical Society, Vol.43,No.7, 978~983, 2022
- Evolution of Microstructure and Mechanical Properties of Al-Zn-Mg-Cu Alloy by Extrusion and Heat Treatment, COATINGS, Vol.12, 2022
- Improvement of the photostability of cycloalkylamine-7-sulfonyl ?2,1,3-benzoxadiazole-based fluorescent dyes by replacing the dimethylamino substituent with cyclic amino rings, NEW JOURNAL OF CHEMISTRY, Vol.46, 7003~7013, 2022
- Mechanism and Selectivity of Cyclopropanation of 3-Alkenyl-oxindoles with Sulfoxonium Ylides Catalyzed by a Chiral N,N'-Dioxide-Mg(II) Complex, JOURNAL OF ORGANIC CHEMISTRY, Vol.86,No.17, 11683~11697, 2021
- Synthesis, Biological Evaluation, and 3D-QSAR Studies of N-(Substituted pyridine-4-yl)-1-(substituted phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxamide Derivatives as Potential Succinate Dehydrogenase Inhibitors, JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, Vol.69,No.4, 1214~1223, 2021
- Stimuli-responsive cyclometalated platinum complex bearing bent molecular geometry for highly efficient solution-processable OLEDs, CHINESE CHEMICAL LETTERS, Vol.32,No.1, 493~496, 2021
- Asymmetric Cyanation of Activated Olefins with Ethyl Cyanoformate Catalyzed by Ti(IV)-Catalyst: A Theoretical Study, CATALYSTS, Vol.10,No.9, 2020
- Copolymerization of Functional Norbornenes Catalyzed by Pd Complexes: Is it Living?, Bulletin of the Korean Chemical Society, Vol.41,No.7, 697~701, 2020
- Combined Experimental and Theoretical Studies on the Prediction of the Isobaric Vapor-Liquid Association Phenomena for Binary and Ternary Mixtures of Water, Ethanoic Acid, and Propanoic Acid, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol.59,No.29, 13290~13304, 2020
- Structure-antioxidant activity relationship of methoxy, phenolic hydroxyl, and carboxylic acid groups of phenolic acids, Scientific Reports, Vol.10,No.1, 2020
- A water-stable zinc(ii)-organic framework as a multiresponsive luminescent sensor for toxic heavy metal cations, oxyanions and organochlorine pesticides in aqueous solution, DALTON TRANSACTIONS, Vol.48,No.44, 16776~16785, 2019
- Synthesis of Novel Palladium Complexes Containing beta-Diketonate and NHC Ligands and their Catalytic Ability for Addition Polymerizations of the Functional Norbornenes, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, Vol.40,No.7, 710~718, 2019
- Molecular dynamics simulation about the sensing process of sodium dodecyl benzyl sulfonate in biphenyl liquid crystal sensors, Chemical Research and Application, Vol.31,No.6, 1092~1097, 2019
- A choline chloride-acrylic acid deep eutectic solvent polymer based on Fe3O4 particles and MoS2 sheets (poly(ChCl-AA DES)@Fe3O4@MoS2) with specific recognition and good antibacterial properties for beta-lactoglobulin in milk, TALANTA, Vol.197, 567~577, 2019
- DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, Vol.40,No.5, 446~452, 2019
- Activation of formyl C-H and hydroxyl O-H bonds in HMF by the CuO (111) and Co3O4 (110) surfaces: A DFT study, APPLIED SURFACE SCIENCE, Vol.456, 174~183, 2018
- Direct catalytic conversion of glucose and cellulose, GREEN CHEMISTRY, Vol.20,No.4, 863~872, 2018
- 학교 과학에서 과학 글쓰기의 위상과 교육적 의미, 교육문화연구, Vol.23,No.6, 297~316, 2017
- Mechanistic Study on the Aminolysis of Chlorophosphates in Solvent: Concerted or Stepwise?, Bulletin of the Korean Chemical Society, Vol.38,No.8, 960~963, 2017
- Theoretical investigations on the methylation of N-H bond using CO2 and hydrosilane catalyzed by Zinc(II) complexes: Mechanism and ligand effect, JOURNAL OF CO2 UTILIZATION, Vol.20, 178~189, 2017
- Insight into substituent effects on the hydrolysis of amidines by a microhydration model, THEORETICAL CHEMISTRY ACCOUNTS, Vol.136,No.6, 2017
- Molecular simulation of liquid crystal sensor based on competitive inclusion effect, JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, Vol.87,1-2, 95~103, 2017
- A Theoretical Study on the Mechanism of Methylation of N-methylaniline with CO2 and Silyl Hydrides, Bulletin of the Korean Chemical Society, Vol.38,No.1, 12~18, 2017
- Prediction of Crystal Density and Explosive Performance of High-Energy-Density Molecules Using the Modified MSEP Scheme, Bulletin of the Korean Chemical Society, Vol.37,No.10, 1683~1689, 2016
- MP2 study on the selectivity of gold catalysis with alkene and furan activation, COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol.1090, 245~252, 2016
- Ethylenedisalicylic Acid Derivatives as Dual Inhibitors of PTP1B and IKK beta and their Antiobesity and Antidiabetic Effects in Mice, Bulletin of the Korean Chemical Society, Vol.37,No.6, 855~863, 2016
- How to Predict Heats of Formation of Molecules?, Journal of Multifunctional Materials & Photoscience, 103~108, 2016
- Antiobesity Effect of SA37 in High-Fat Diet-induced Obese C57BL/6J Mice, Bulletin of the Korean Chemical Society, Vol.37,No.5, 621~625, 2016
- Prediction of cellulose dissolution in ionic liquids using molecular descriptors based QSAR model, JOURNAL OF MOLECULAR LIQUIDS, Vol.215, 541~548, 2016
- Computational Studies on the Reaction from Silyl 1,4-Dilithio 1,3-butadiene to Lithio Silole, Bulletin of the Korean Chemical Society, Vol.37,No.1, 33~41, 2016
- Modeling studies on the uptake of hydrogen molecules by graphene, JOURNAL OF MOLECULAR MODELING, Vol.21,No.240, 2015
- MSEP and ComFA Studies on the Melting Points of Nitroaromatic Compounds, Bulletin of the Korean Chemical Society, Vol.36,No.7, 1838~1847, 2015
- Trienamine Catalysis for Asymmetric Diels-Alder Reactions of 2,4-Dienones: A Theoretical Investigation, ORGANIC & BIOMOLECULAR CHEMISTRY, Vol.13,No.22, 6313~6324, 2015
- Comparative Study on the Gas Phase Heats of Formation, Bulletin of the Korean Chemical Society, Vol.36,No.5, 2015
- A Theoretical Reexamination of the π-Bond Strengths within the SiH2= XHn System, Bulletin of the Korean Chemical Society, Vol.36,No.1, 123~129, 2015
- Mechanism for the decomposition of 5-aza-2 '-deoxycytidine: a theoretical study using Monte Carlo simulation plus local microhydration model, THEORETICAL CHEMISTRY ACCOUNTS, Vol.133,No.4, 2014
- Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution, Bulletin of the Korean Chemical Society, Vol.35,No.4, 1029~1035, 2014
- Modelling of catalytically oxidative decomposition of carbon tetrachloride on a ZnS nanocluster using density functional theory, CATALYSIS SCIENCE & TECHNOLOGY, Vol.4,No.4, 1038~1046, 2014
- Adsorption Desulfurization on Azoles Modified ZSM5 Zeolite: A Theoretical Study, ASIAN JOURNAL OF CHEMISTRY, Vol.26,No.6, 1689~1690, 2014
- DFT investigation of C-H bond activation of malononitrile in the presence of amines, NEW JOURNAL OF CHEMISTRY, Vol.37,No.12, 3920~3927, 2013
- Quantitative Structure-Properties Relationship Studies on Physicochemical Properties of Organic Molecules Using CODESSA, ASIAN JOURNAL OF CHEMISTRY, Vol.25, 5670~5672, 2013
- Prediction of Physicochemical Properties of Organic Molecules Using Semi-Empirical Methods, Bulletin of the Korean Chemical Society, Vol.34,No.4, 1043~1046, 2013
- Asymmetric 1,4-Michael Addition Reactions Catalyzed by a Cinchona Alkaloid Derived Primary Amine: A Theoretical Investigation of the Reaction Mechanism and Enantioselectivity, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 1706~1715, 2013
- Comprehensive studies on the tautomerization of glycine: a theoretical study, ORGANIC & BIOMOLECULAR CHEMISTRY, Vol.11,No.8, 1407~1413, 2013
- Study of Trans-1,2-Dichlorocyclohexane Absorbed in Zeolites, ASIAN JOURNAL OF CHEMISTRY, Vol.24,No.9, 4050~4052, 2012
- Effects of the basis set superposition error on optimized geometries of trimer complexes (Part I), CHEMICAL PHYSICS LETTERS, Vol.545, 112~117, 2012
- Comparative Studies on the Reactions of Carbamyl and Thiocarbamyl Halides with NH3 in the Gas Phase and in Aqueous Solution: A Theoretical Study, Bulletin of the Korean Chemical Society, Vol.33,No.6, 1955~1961, 2012
- Role of bifunctional catalyst 2-pyridone in the aminolysis of p-nitrophenyl acetate with n-butylamine: A computational study, JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, Vol.355, 102~112, 2012
- Fluoride indicator that functions in mixed aqueous media: hydrogen bonding effects, TETRAHEDRON LETTERS, Vol.53,No.5, 575~578, 2012
- Theoretical studies on the chemical decomposition of 5-aza-2 '-deoxycytidine: DFT study and Monte Carlo simulation, THEORETICAL CHEMISTRY ACCOUNTS, Vol.131,No.2, 2012
- Mechanism for the Reaction of 2-Naphthol with N-Methyl-N-phenyl-hydrazine Suggested by the Density Functional Theory Investigations, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.33,No.2, 220~230, 2012
- QSPR Studies on Impact Sensitivities of High Energy Density Molecules, Bulletin of the Korean Chemical Society, Vol.32,No.12, 4341~4346, 2011
- Theoretical investigation on mechanism of asymmetric Michael addition of malononitrile to chalcones catalyzed by Cinchona alkaloid aluminium(III) complex, ORGANIC & BIOMOLECULAR CHEMISTRY, Vol.9,No.18, 6402~6409, 2011
- Comprehensive Studies on the Free Energies of Solvation and Conformers of Glycine: A Theoretical Study, Bulletin of the Korean Chemical Society, Vol.32,No.6, 1985~1992, 2011
- Kinetics and mechanism of the pyridinolysis of N-aryl-P,P-diphenyl phosphinic amides in dimethyl sulfoxide, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Vol.24,No.6, 474~479, 2011
- Reexamination of the pi-Bond Strengths Within H2C=XHn Systems: A Theoretical Study, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.32,No.7, 1361~1367, 2011
- Quantum mechanics study and Monte Carlo simulation on the hydrolytic deamination of 5-methylcytosine glycol, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol.13,No.14, 6471~6483, 2011
- Kinetics and Mechanism of the Pyridinolysis of Aryl Phenyl Chlorothiophosphates in Acetonitrile, Bulletin of the Korean Chemical Society, Vol.32,No.4, 1138~1142, 2011
- Kinetics and mechanism of the anilinolyses of aryl dimethyl, methyl phenyl and diphenyl phosphinates, ORGANIC & BIOMOLECULAR CHEMISTRY, Vol.9,No.3, 717~724, 2011
- Theoretical Study of Phosphoryl Transfer Reactions, Bulletin of the Korean Chemical Society, Vol.32,No.3, 889~893, 2011
- Barrier effect of dendrons on TiO2 particles in dye sensitized solar cells, CHEMICAL COMMUNICATIONS, Vol.47,No.6, 1734~1736, 2011
- Comparative Studies on the Reactions of Acetyl and Thioacetyl Halides with NH3 in the Gas Phase and in Aqueous Solution: A Theoretical Study, JOURNAL OF PHYSICAL CHEMISTRY A, Vol.115,No.8, 1364~1370, 2011
- Pyridinolysis of Diethyl Phosphinic Chloride in Acetonitrile, Bulletin of the Korean Chemical Society, Vol.32,No.2, 709~712, 2011
- Kinetics and mechanism of the pyridinolyses of dimethyl and diethyl chloro(thiono)phosphates in acetonitrile, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Vol.23, 1022~1028, 2010
- Theoretical Studies on the Formation Mechanism and Explosive Performance of Nitro-Substituted 1,3,5-Triazines, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.31, 2483~2492, 2010
- Mechanisms of Norbornadiene Dimerization to Binor-s Using Cationic Co-I, Rh-I, and Ir-I Catalysts, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.31,No.12, 2248~2257, 2010
- Basis Set Superposition Error on Structures and Complexation Energies of Organo-Alkali Metal Iodides, Bulletin of the Korean Chemical Society, Vol.31, 2228~2234, 2010
- Re-examination of the pi-Bond Energies in Doubly-Bonded Species: A Theoretical Study, Bulletin of the Korean Chemical Society, Vol.31,No.1, 174~176, 2010
- Effect of acidity and structure on the anhydrous proton conduction of acid-doped inorganic-organic hybrid membranes, JOURNAL OF MEMBRANE SCIENCE, Vol.348,1-2, 190~196, 2010
- Theoretical studies on the gas-phase pyrolysis of 2-trimethylsilylethanol, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, Vol.941,1-3, 127~132, 2010
- Theoretical study on the aminolysis of ester catalyzed by TBD: Hydrogen bonding or covalent bonding of the catalyst?, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, Vol.942,1-3, 137~144, 2010
- Hydration of acetone in the gas phase and in water solvent, CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, Vol.88,No.1, 56~64, 2010
- Development of inhibitors against TraR quorum-sensing system in Agrobacterium tumefaciens by molecular modeling of the ligand-receptor interaction., Molecules and Cells, Vol.28, 447~453, 2009
- Kinetics and mechanism of the aminolysis of dimethyl thiophosphinic chloride with anilines, Bulletin of the Korean Chemical Society, Vol.30,No.4, 975~978, 2009
- Concurrent primary and secondary deuterium kinetic isotope effects in anilinolysis of O-aryl methyl phosphonochloridothioates, ORGANIC & BIOMOLECULAR CHEMISTRY, Vol.7,No.14, 2919~2925, 2009
- Structural Understanding of quorum-sensing inhibitors by molecular modeling study in Pseudomonas aeruginosa, APPLIED MICROBIOLOGY AND BIOTECHNOLOGY, Vol.83, 1095~1103, 2009
- Kinetics and mechanism of the aminolysis of dimethyl and methyl phenyl phosphinic chlorides with anilines, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Vol.22, 425~430, 2009
- 3D-QSAR studies on DATAs and DAPYs for HIV-RT Inhibitors using CoMFA and CoMSIA Approaches, QSAR & COMBINATORIAL SCIENCE, Vol.28,No.2, 218~225, 2009
- Effects of Basis Set Superposition Error on Optimized Geometries and Complexation Energies of Organo-Alkali Metal Cation Complexes, JOURNAL OF PHYSICAL CHEMISTRY A, Vol.113,No.2, 513~519, 2009
- Hydration of Formaldehyde in Water: Insight from ONIOM Study, Bulletin of the Korean Chemical Society, Vol.29, 2528~2530, 2008
- DFT study and Monte Carlo Simulation on the Aminolysis of XC(O)OCH3 (X=NH2, H, and CF3) with Monomeric and Dimeric Ammonias, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol.4,No.10, 1643~1653, 2008
- Furanone derivatives as quorum-sensing antagonists of Pseudomonas aeruginosa, APPLIED MICROBIOLOGY AND BIOTECHNOLOGY, Vol.80, 37~47, 2008
- Prediction of densities for solid energetic molecules with molecular surface electrostatic potentials, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.29, 1818~1824, 2008
- The substituent effects of the leaving groups on the aminolysis of phenyl acetates: DFT studies, CHEMICAL PHYSICS, Vol.345, 73~81, 2008
- Computational studies on the dimers and the thermal dimerization of norbornadiene, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.29, 1250~1258, 2008
- Theoretical studies on the addition reactions of ketene with NH3 in the gas phase and in non-aqueous solutions, Bulletin of the Korean Chemical Society, Vol.29, 1335~1343, 2008
- Kinetics and mechanism of the anilinolysis of dimethyl and diethyl chloro(thiono)phosphates, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Vol.21,7-8, 544~548, 2008
- Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N '-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: Water-assisted mechanism and cluster-continuum model, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.29, 1222~1232, 2008
- Docking and virtual screening studies for new leads of Boar salivary lipocalin, Bulletin of the Korean Chemical Society, Vol.29, 959~962, 2008
- Computational study on the aminolysis of beta-hydroxy-alpha,beta-unsaturated ester via the favorable path including the formation of alpha-oxo ketene intermediate, JOURNAL OF PHYSICAL CHEMISTRY A, Vol.112, 4501~4510, 2008
- Pyridinolysis of O,O-diphenyl S-phenyl phosphorothiolates in acetonitrile, Bulletin of the Korean Chemical Society, Vol.29, 851~855, 2008
- Nucleophilic substitution reactions of alpha-bromoacetanilides with benzylamines, Bulletin of the Korean Chemical Society, Vol.29, 191~196, 2008
- Kinetics and mechanism of the aminolysis of aryl ethyl chloro and chlorothio phosphates with anilines, ORGANIC & BIOMOLECULAR CHEMISTRY, Vol.5,No.24, 3944~3950, 2007
- Kinetics and mechanism of the pyridinolysis of diphenyl phosphinic and thiophosphinic chlorides in acetonitrile, Bulletin of the Korean Chemical Society, Vol.28,No.10, 1797~1802, 2007
- Molecular Modeling, Synthesis, and Screening of New Bacterial Quorum-sensing Antagonists, Journal of Microbiology and Biotechnology, Vol.1710, 1598~1606, 2007
- Characterization of DNA/poly(ethylene imine) electrolyte membranes, MACROMOLECULAR RESEARCH, Vol.15,No.6, 581~586, 2007
- Docking studies on formylchromone derivatives as protein tyrosine phosphatase 1B (PTP1B) inhibitors, Bulletin of the Korean Chemical Society, Vol.28,No.7, 1141~1150, 2007
- Substituent Effects on the Gas-Phase Pyrolyses of 2-Substituted Ethyl N,N-Ethyldialkylcarbamates: A Theoretical Study, Bulletin of the Korean Chemical Society, Vol.286, 1031, 2007
- Kinetics and Mechanism of the Aminolysis of Aryl Phenyl Chlorothiophophates with Anilines, JOURNAL OF ORGANIC CHEMISTRY, Vol.7215, 5493, 2007
- Docking, synthesis, and screening of new quorum-sensing antagonists based on molecular docking scores, 응용화학, Vol.111, 101~104, 2007
- Theoretical Studies on the Hydrolyis Mechanism of N-(2-oxo-1,2-dihydro-pyrimidinyl) Formamide, JOURNAL OF PHYSICAL CHEMISTRY B, Vol.1119, 2357~2364, 2007
- Effects of entropy on the gas-phase pyrolysis of ethyl N,N-dimethylcarbamate, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.28,No.3, 625~631, 2007
- QSAR studies on 6-nitroquipazine analogues as serotonin transporter, Bulletin of the Korean Chemical Society, Vol.27,No.12, 1969~1975, 2006
- Examination of Gaussian-type basis sets on alkali metal iodides, Bulletin of the Korean Chemical Society, Vol.27, 1219~1221, 2006
- Anion complexation by calix[4]pyrrole in solid polymer electrolytes, MACROMOLECULAR RESEARCH, Vol.14, 404~407, 2006
- Theoretical Study on the Hydrolysis Mechanism of N,N-dimethyl-N'- (2-oxo-1,2-dihydro-pyrimidinyl)formamidien: Water-Assisted Mechanism and Cluster-Continuum Model, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.29,No.8, 1222~1232, 2006
- 3D-QSAR of non-peptidyl caspase-3 enzyme inhibitors using CoMFA and CoMSIA, Bulletin of the Korean Chemical Society, Vol.27, 273~276, 2006
- Unusual pi-donating effects of pi-accepting substituents on the stabilities of benzylic cations: A theoretical study, JOURNAL OF PHYSICAL CHEMISTRY A, Vol.110, 2500~2504, 2006
- DFT Study and Monte Cdrlo Simulation on Proton Transfers of 2-A-Amino-2-oxazoline, 2-Amino-2-thiazoline, and 2-Amino-2-imidazoline in the Gas Phase and in Water, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.26, 994~1005, 2005
- Hydration of the carbonyl group - Acetic acid catalysis in the co-operative mechanism1, CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, Vol.83, 769~785, 2005
- Ad ab initio study of ionic liquid silver complexs as carriers in facilitated olefin transport membranes, JOURNAL OF MEMBRANE SCIENCE, Vol.260, 37~44, 2005
- Nuclephilic Substitution Reactions of α-Chlroacetanilides with Pyridines in Dimethyl Sulfoxide, Bulletin of the Korean Chemical Society, Vol.26, 776~780, 2005
- Formylchromone Derivatives as Irreversible and selective inhibitors of human protein tyrosine phosphatase 1B. Kinetic and Modeling Studies, BIOORGANIC & MEDICINAL CHEMISTRY, Vol.13, 1325~1332, 2005
- Ligand-based QSAR Studies on the Indolinones Derivatives as Inhibitors of the Protein Tyrosine Kinase of Fibroblast Growth Factor Receptor by CoMFA and CoMSIA, Bulletin of the Korean Chemical Society, Vol.2512, 1801~1806, 2004
- Prediction of Physicochemical Properties of Organic Molecules using van der Waals Surface Electrostatic Properties, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.25, 2073~2079, 2004
- 3D QSAR Studies on Cinnamaldehyde Analogues as Farnesyl Protein Transferase Inhibitors., ARCHIVES OF PHARMACAL RESEARCH, Vol.2710, 1001~1008, 2004
- Receptor-based QSAR Studies on the PPARγ Agonists using the CoMFA and CoMSIA approaches, QSAR & COMBINATORIAL SCIENCE, Vol.23, 637~649, 2004
- Ab initio and DFT Studies on Hydrolyses of Phosphorus Halides , JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.25, 1740~1748, 2004
- NBO Analysis of the Back-Bonding in Metal-Olefin Complexes, CHEMICAL PHYSICS LETTERS, Vol.391, 321~324, 2004
- Theoretical Studies on the Hydride Ion Affinities of Carbocations, Bulletin of the Korean Chemical Society, Vol.252, 311~313, 2004
- Modeling of Inhibition Mechanism of Natural Ligands to Farnesyl Protein Transferase Using Molecular Docking, Bulletin of the Korean Chemical Society, Vol.2410, 1509~1511, 2003
- Effects of Substituents and Solvents on the Reactions of Iminophosphoranes with Formaldehyde: Ab initio MO Calculation and Monte Carlo Simulation, JOURNAL OF PHYSICAL CHEMISTRY A, Vol.10739, 7945~7951, 2003
- Theoretical Study on the Pyrolysis of Sulphonyl Oximes in the Gas Phase, Bulletin of the Korean Chemical Society, Vol.246, 853~858, 2003
- Theoretical Studies of the Gas-Phase Identity Nucleophilic Substitution Reactions of Cyclopentadienyl Halides, Bulletin of the Korean Chemical Society, Vol.245, 583~592, 2003
- Theoretical Studies on the Gas-Phase Pyrolysis of 2-phenoxycarboxylic Acids: An ONIOM Approach, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.248, 963~972, 2003
- Theoretical studies on hetero Diels-Alder reactions of sulfur diimides, NEW JOURNAL OF CHEMISTRY, Vol.26, 1693, 2002
- High Level ab Initio Study of Thermal 1,3-Sigmatropic Shift in CH2=CHCH2X with X=BH2, NH2, and CH3, JOURNAL OF PHYSICAL CHEMISTRY A, Vol.106,No.23, 5709~5715, 2002
- Theoretical Reevaluation of the π-Donating effect of electron-withdrawing substituents in the conjugated cationic systems, JOURNAL OF PHYSICAL CHEMISTRY A, VOL.106,NO.11, 2554~2560, 2002
- Gas phase identity nucleophilic substitution reactions of cyclopropenyl halides, JOURNAL OF ORGANIC CHEMISTRY, VOL.67,NO.6, 1953~1960, 2002
- Density Functional Theory Studies on the Reaction Mechanisms of Silver Ions with Ethylene in Facilitated Transport Membranes: A Modeling Study, JOURNAL OF PHYSICAL CHEMISTRY A, Vol.105,No.39, 9024~9028, 2001
- Synthesis and decarboxylation of D2-cephem-4,4-dicarboxylic acids, CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, Vol.79,No.8, 1238~1258, 2001
- Density Functional Theory Studies on the DIssociateion Energies of Metallic Salts: Relationship between Lattice and Dissociation Energies, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.22No.8, 827~834, 2001
- Nucleophilic Substitution at the Imidoyl Carbon Atom:Intermediate Mechanistic and Reactivity Behavior between Carbonyl and Vinyl Carbon Substitution, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol.123,No.10, 2326~2333, 2001
- Theoretical Studies on the Competitive SN2 Reactions of O-Imidomethyl Derivatives of Phenols with OH-, Bulletin of the Korean Chemical Society, Vol.22,No.1, 25~29, 2001
- Acyl-Transfer Mechanism Involving Various Functional Groups: >X=Y with X=C,S,P and Y=O,S, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol.122,No.45, 11162~11172, 2000
- Transmission of Substituent Effects through 5-membered Heteroaromatic Rings, Bulletin of the Korean Chemical Society, Vol.21,No.9, 882~890, 2000
- Transmission of Substituent Effects through Five-Membered Heteroaromatic Tings, II. Deprotonation Equilibria of Phenol Analogues, Bulletin of the Korean Chemical Society, Vol.21,No.9, 891~895, 2000
- Thoeretical Studies on Gas-Phase Reactions of Negative Ions with Alkyl Nitrites, Bulletin of the Korean Chemical Society, Vol.21,No.6, 823~827, 2000
- Theoretical Studies of Substituent and Solvent Effects on Protonation Equilibria of Benzaldehydes, JOURNAL OF PHYSICAL CHEMISTRY A, Vol.104,No.26, 6332~6337, 2000
- Theoretical Studies on Phenyl Group Migration of Protonated 1,2-Diphenyl Hydrazines, Bulletin of Korean Chemical Society, Vol.21,No.5, 477~482, 2000
- 비활성화된 탄소에서의 친핵성 치환반응, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol.122,No.10, 2294~2299, 2000
- Theoretical studies on the iminium ion-forming reaction, 국제공인학술지(이전), Vol.12,No.6, 479~485, 1999
- Theoretical Studies on the Gas-Phase Alkylation of Delocalized Ambident Anions with Methyl Fluoride, Bull. Korean Chem. Soc., Vol.20,No.5, 559~566, 1999
- Theoretical studies on cross interactions in the protonation equilibria of diaryl ketones, J. Chem. Soc. Perkin Trans.2, Vol.No.3, 643~649, 1999
- Intrinsic barriers for imbalanced versus balanced transition structures, Journal of Physical Organic Chemistry, Vol.12, 255~258, 1999
- PM3 Studies on the Acid-Catalyzed Hydrolysis of 1-Phenoxyethyl Propionate, Bulletin of the Korean Chemical Society, Vol.19,No.9, 993~999, 1998
- Alkyl Transfer with Retention and Inversion of Configuration. Reexamination of a Putative [1s,4s] Sigmatropic Rearrangement, Chemistry European Journal, Vol.4,No.5, 886~902, 1998
- Transverse Compression and the second H/D Isotope Effects in Intramolecular SN2 methyl-transfer reactions, Canadian Journal of Chemistry, Vol.76,No.1, 102~113, 1998
- Hydration of the Carbonyl Group. Further Evidence for a Cooperative Mechanism from Experimental and Theoretical Studies of the Formaldehyde, Acetaldehyde, Acetone and Cyclohexanone, Canadian Journal of Chemistry, Vol.76,No.1, 114~124, 1998
- Theoretical Studies on the Transition-State Imbalance in Malononitrile Anion Forming Reactions in the Gas Phase and in Water, Journal of Physical Organic Chemistry, Vol.10,No.12, 908~916, 1997
- Ab initio Studiesof Three-Membered Ring Formation through Intramolecular Nucleophilic Substitution, Journal of Computational Chemistry, Vol.18,No.4, 1773~1784, 1997
- Theoretical Studies on the Acid-Catalyzed Hydrolysis of Sulfinamide, Bulletin of Korean Chemical Society, Vol.18,No.8, 880~885, 1997
- Theoretical Studies on the Gas-Phase Wolff Rearrangement of α-Ketocarbenes, Bulletin of Korean Chemical Society, Vol.18,No.4, 395~401, 1997
- EMS Studies of Larger Molecules of Chemical and Biochemical Interest, Canadian Journal of Physics, Vol.74,No., 773~781, 1996
- Ab initio Studies on the Hetero Diels-Alder Cycloaddition, Bulletin of Korean Chemical Society, Vol.17,No., 849~853, 1996
- Theoretical Studies on the Diels-Alder Reactions between Cyclopentadiene and Conformationally Flexible Dienophiles, 대한화학회지, Vol.40,No.7, 483~491, 1996
- Hydration of the Carbonyl Group. A Theoretical Study of the Cooperative Mechanism, Journal of the American Chemical Society, Vol.117,No.15, 4240~4260, 1995
- Ab Initio Molecular Orbital Calculations on the Neutral Hydrolysis and Methanolysis of Azetidinones, Including Catalysis by Water. Relationship to the Mechanism of Action of β-Lactam Antibiotics, Canadian Journal of Chemistry, Vol.72No., 1033~1043, 1994
- Interactive Design and Synthesis of a Novel Antibacterial Agent, Canadian Journal of Chemsitry, Vol.72,No., 1051~1065, 1994
- Synthesis of the Stereoisomers of a Novel Antibacterial Agent and Interpretation of Their Relative Activities in terms of a Theoretical Model of the Penicillin Receptor, Canadian Journal of Chemistry, Vol.72,No., 1066~1075, 1994
Books
Book Chapters
Patents펼치기
- 셀룰로오스를 용해시킬 수 있는 이온성 액체를 탐색하는 방법(A Method for Screening ionic liquid Capable of dissolving cellulose), 2014
Citation and Awards펼치기
- Best Poster Award, 중국화학회, 2015.06.13.