Research‎ > ‎




Jongtaek Kim, O-Pil Kwon, Mojca Jabinsek, Young Choon Park, and Yoon Sup Lee "First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2'-Bithiophene as Model Compound" J. Phys. Chem. C, 119(22) 12598-12607 (2015)


Sunghwan Choi, Kyeong-jun Jeong, Ji Young Park, and Yoon Sup Lee "Computational Study of Hydrogen Chemisorption on a Multi-Phenyl Organic Linker as a Model of Hydrogen Spillover on Metal-Organic Frameworks" Bull. of Korean Chem. Soc. 36, 777-783 (2015)


Jiwon Jeon, Young Choon Park, Sang Soo Han, Yoon Sup Lee, William A. Goddard, III, and Hyungjun Kim "Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar CellsJ. Phys. Chem. Lett. 5, 4285-4290 (2015)


Hyungjun Kim, Joungwon Park, and Yoon Sup Lee "Prediction of the reduction potential of tris(2,2’-bipyridinyl)Iron(III/II) derivativesJ. Comp. Chem. 36, 33-41 (2015)



Sanjeev Sharma, Hyungjun Kim, Young Hoon Lee, Taewon Kim, Yoon Sup Lee,  and Min Hyung Lee "Heteroleptic Cyclometalated Iridium(III) Complexes Supported by Triarylborylpicolinate Ligand: Ratiometric Turn-On Phosphorescence Response upon Fluoride BindingInorg. Chem. 53, 8672-8680 (2014)


Inkoo Kim and Yoon Sup Lee "Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potentialJ. Chem. Phys. 141, 164104 (2014)


Dhiraj P. Murale, Sudesh T Manjare, Yoon Sup Lee, and David G. Churchill. "Fluorescence probing of the ferric Fenton reaction via novel correlation" Chem. Comm. 50, 359-361 (2014)


Hye Jin Bae, Jin Chung, Hyungjun Kim, Jihyun Park, Kang Mun Lee, Tae-Wook Koh, Yoon Sup Lee, Seunghyup Yoo, Youngkyu Do, and Min Hyung Lee "Deep Red Phosphorescence of Cyclometalated Iridium Complexes by o-Carborane SubstitutionInorg. Chem. 53, 128-138 (2014)


Jae-Hyeok Jeong, Bong-Joo Kang, Ji-Soo Kim, Mojca Jazbinsek, Seung-Heon Lee, Seung-Chul Lee, In-Hyung Baek, Hoseop Yun, Jongtaek Kim, Yoon Sup Lee, Jae-Hyeok Lee, Jae-Ho Kim, Fabian Rotermund, and O-Pil Kwon "High-power Broadband Organic THz Generator". Sci. Rep. 3, 3200 (2014)


Hye Jin Bae, Hyungjun Kim, Kang Mun Lee, Taewon Kim, Yoon Sup Lee, Youngkyu Do, and Min Hyung Lee "Through-space charge transfer and emission color tuning of di-o-carborane substituted benzene". Dalton Transactions. 43, 4978-4985 (2014)


Hyoseok Kim, Young Choon Park, and Yoon Sup Lee "spin-orbit effects on the structure of haloiodomethane cations CH2XI (X=F, Cl, Br, and I)". Bull. of Korean Chem. Soc. 35, 775-782 (2014)



Inkoo Kim and Yoon Sup Lee "Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: Theory, implementation, and applications to spin-orbit splitting of lower p-block atoms". J. Chem. Phys. 139, 134115


"Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states". Chemical Physics Letters. 580, 32-36 (2013)


"Density functional theory calculations for simple prototypes of perfluorocarbons: neutral and anionic c-C4F8 and 2-C4F8". Journal of Fluorine Chemistry. 146, 46-52 (2013)


"KPACK: Relativistic Two-component Ab Initio Electronic Structure Program Package". Bulletin of the Korean Chemical Society. 34, 179-187 (2013)


"New quiolinium polymorph with optimal packing for maximal off-diagonal nonlinear optical response". Dyes and Pigments. 96, 435-439 (2013)



"Turn-on colorimetric sensing of fuoride ions by a cationic triarylborane bearing benzothiazolium". Journal of Organometallic Chemistry. 713, 89-95 (2012)


"High hydrogen capacity and reversibility of K-decorated silicon materials". Bulletin of the Korean Chemical Society. 33, 1719 (2012)


"New acentric quinolinium crystal with high order parameter for nonlinear optical and electro-optic applications". CrystEngComm. 14, 3633 (2012)


"Wave-packet propagation study of the early-time non-adiabatic dissociation dynamics of NH3Cl: Diabatic picture, effects of isotope substitution and varying the initial vibration levels". Theoretical Chemistry Accounts: Theory, Computation, and Modeling. 131, 1212 (2012)


"Local intermolecular interactions for selective CO2 capture by zeolitic imidazole frameworks: energy decomposition analysis". Journal of Nanoparticle Research. 14, 793 (2012)


"Two-component spin-orbit effective core potential calculations with an all-electron relativistic program DIRAC". Bulletin of the Korean Chemical Society. 33, 803-808 (2012)


"Highly Efficient Organic THz Generator Pumped at Near-Infrared: Quinolinium Single Crystals". Advanced Functional Materials. 22, 200-209 (2012)


"New Thiolated Nitrophenylhydrazone Crystals for Nonlinear Optics". Crystal Growth & Design. 12, 313-139 (2012)


"Turning On MLCT Phosphorescence of Iridium(III)Borane Conjugates upon Fluoride Binding". Organometallics. 31, 31-34 (2012)


"Nuclear motion captured by the slow electron velocity imaging technique in the tunnelling predissociation of the S1 methylamine". Journal of Chemical Physics. 136, 024306 (2012)


Inkoo Kim, Young Choon Park, Hyungjun Kim, and Yoon Sup Lee " Spin-orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods". Chem. Phys. 395, 115-121 (2012) 



"Quantum Chemical Evaluation of Ionic Nonlinear Optical Chromophores and Crystals Considering the Counteranion Effects". Journal of Physical Chemistry C. 115, 23535-23542 (2011)


"Theoretical study of the V(4F) + NO(2Pr) -> VO(4R2) + N(4S) reaction compared with the Sc(2D) and Ti(3F) cases". Theoretical Chemistry Accounts. 130, 563-570 (2011)


"Structures of Butylthiolate Self-Assembled Monolayers on Au(111) with Gold Adatoms". Bulletin of the korean chemical society. 32, 3614-3617 (2011)


"4-Nitrophenylhydrazone Crystals with Large Quadratic Nonlinear Optical Response by Optimal Molecular Packing". Crystal Growth & Design 11, 3049-3055 (2011)


"Control of On-Off or Off-On Fluorescent and Optical [Cu(2+)] and [Hg(2+)] Responses via Formal Me/H Substitution in Fully Characterized Thienyl "Scorpionate"-like BODIPY Systems". Inorganic Chemistry 50, 5351-5360 (2011) 


"Low Li+ binding affinity: An important characteristic for additives to form solid electrolyte interphases in Li-ion batteries". Journal of Power Sources 196, 5109-5114 (2011)


"Phenolic Polyene Crystals with Tailored Physical Properties and Very Large Nonlinear Optical Response". Chemistry of Materials 23, 239-245 (2011)


Jongtaek Kim, Eunjung Yoo, Sukbok Chang and Yoon Sup Lee" Electronic and Chelation Effects on the Unusual C2-Methylation of N-(para-Substituted)Phenylaziridines with Lithium Organocuprates". J. Comput. Chem. 32,1859-1868, (2011)  


Heechol Choi, Young Choon Park, Yong-Hyun Kim, and Yoon Sup Lee " Ambient Carbon Dioxide Capture by Boron-Rich Boron Nitride Nanotube". J. Am. Chem. Soc. 133,2084-2087 (2011)


Joonghan Kim, Hyotcherl Ihee and Yoon Sup Lee " Spin-orbit ab initio study of two low-lying states of chloroiodomethane cation". J. Chem. Phys. 129,343-347 (2011)



Pil-Joo Kim, Jae-Hyeok Jeong, Mojca Jazbinsek, Seong-Ji Kwon, Hoseop Yun, Jong-Taek Kim, Yoon Sup Lee, In-Hyung Baek, Fabian Rotermund, Peter Gunter and O-Pil Kwon " Acentric nonlinear optical N-benzyl stilbazolium crystals with high environmental stability and enhanced molecular nonlinearity in solid state". Cryst. Eng. Comm. 13,444-451 (2011)




Min Hee Park, Hyungjun Kim, Jae Jung Urm, Jun Ho Lee, Young-Kyu Han and Yoon Sup Lee " Hydrogen desorption mechanism of a Li-N-H hydrogen storage system". J. Mol. Struct.(THEOCHEM) 962,68-71 (2010) 


Joonghan Kim, Hyotcherl Ihee and Yoon Sup Lee " Spin-orbit density functional and ab initio study of HgXn (X=F,Cl,Br and I;n=1,2, and 4)". J. Chem. Phys. 133,144309 (2010)


Jeewon Kang, Joonghan Kim, Hyotcherl Ihee and Yoon Sup Lee " Molecular Structures, Energetics, and Electronic Properties of Neutral and Charged Hgn Clusters (n = 2-8)". J. Phys. Chem. A 114,5630-5639 (2010)


Min Hee Park, Yoon Sup Lee " Hydrogen adsorption on 3d transition-metal-doped organosilica complexes". Chemical Physics Letters 488,7-9 (2010)


Jung Oh Huh, Hyungjun Kim, Kang Mun Lee, Yoon Sup Lee, Youngkyu Do and Min Hyung Lee " o-Carborane-assisted Lewis acidity enhancement of triarylboranes". Chem. Commun. 46,1138-1140 (2010)


O-Pil Kwon, Mojca Jazbinsek, Jung-In Seo, Pil-Joo Kim, Eun-Young Choi, Yoon Sup Lee, Peter Gunter " First hyperpolarizability orientation in asymmetric pyrrole-based polyene chromophores ". Dyes and Pigments, in press



Jeong Sik Lim, Heechol Choi, Ivan S.Lim, Seong Byung Park, Yoon Sup Lee, and Sang Kyu Kim " Photodissociation Dynamics of Thiphenol-d1: The Nature of Excited Electronic States along the S-D Bond Dissociation Coordinate ". J. Phys. Chem. A 113,13410-10416 (2009)


Yonggyu Han, Hyoseok Kim, Min Hyung Lee, Youngjo Kim, Junseong Lee, Yoon Sup Lee, Youngkyu Do " Aminosilylene-bridged ansa-zirconocenes for branched polyethylenes with bimodal molecular weight distributions ". J. Org. Metal. Chem.294,4216-4222 (2009)


O-Pil Kwon, Mojca Jazbinsek, Hoseop Yun, Jung-In Seo, Ji-Youn Seo, Seong-Ji Kwon, Yoon Sup Lee and Peter Gunter " Crystal engineering by eliminating weak hydrogen bonding sites in phenolic polyene nonlinear optical crystals ". Crys. Eng. Comm. 11,1541-1544 (2009)


O. P. Kwon, M. Jazbinsek, J. I. Seo, P. J. Kim, H. Yun, Y. S. Lee, P. Gunter " Optical Nonlinearities and Molecular Conformations in Thiophene-Based Hydrazone Crystals ". J. Phys. Chem. C 113,15405-15411 (2009)


Min Ho Rim, Jung In Seo, Yoon Sup Lee, Choon Sup Yoon " Influence of charge transfer characteristics on size-related effects of organic nanoparticles ". Chem. Phys. Lett. 477,349-354 (2009)


Kyu Young Hwang, Hyoseok Kim, Yoon Sup Lee, Min Hyung Lee, and Youngkyu Do " Synthesis and Properties of Salen-Aluminum Complexes as a Novel Class of Color-Tunable Luminophores ". Chem. Eur. J. 15,6478 (2009)


Dong-Ki Lee, Gwang-Hi Jeung, and Yoon Sup Lee " Two component calculations of Pt2 with relativistic effective core potential including spin-orbit operator ". Int. J. Quantum Chem. 109,1975-1983 (2009)


Kibong Kim, Inkoo Kim, Nilkamal Maiti, Seong Jung Kwon, Daniela Bucella, Olga A. Egorova, Yoon Sup Lee, Juhyoun Kwak, David G. Churchill " A study of nerve agent model organophosphonate binding with manganese-A2B-corrole and -A2B2-porphyrin systems ". Polyhedron 28,2418 (2009)


Jung-In Seo, Inkoo Kim, and Yoon Sup Lee " pi-pi Interaction energies in monosubstituted-benzene dimers in parallel- and antiparallel-displaced conformations ". Chem. Phys. Lett. 474,101-106 (2009)


O.-P. Kwon, M. Jazbinsek, J.-I. Seo, E.-Y. Choi, H. Yun, F.D.J. Brunner, Y.S. Lee, and P. Gunter " Influence of phenolic hydroxyl groups on second-order optical nonlinearity at an example of 2,4- and 3,4-dihydroxyl hydrazone isomorphic crystals ". J. Chem. Phys. 130,134708-1-7 (2009)


W.M. Reiff, C.E. Schulz, M.H. Whangbo, J.I. Seo, Y.S. Lee, G.R. Potratz, C.W. Spicer, and G.S. Girolami " Consequences of a Linear Two-Coordinate Geometry for the Orbital Magnetism and Jahn-Teller Distortion Behavior of the High Spin Iron(II) Complex Fe[N(t-Bu)2]2 ". J. Am. Chem. Soc. 131,404-405 (2009)



J.G. Lee, Y.S. Lee, and C. Roland " Structural determination of large molecules through the reassembly of optimized fragments ". J. Mol. Graphics Modell. 27,364-375 (2008)


Hyoseok Kim, Yoon Jeong Choi, and Yoon Sup Lee " Spin-orbit and electron correlation effects on the structure of EF3 (E=I, At, and element 117) ". J. Phys. Chem. B. 112,16021-16029 (2008)


O.P. Kwon, S.J. Kwon, M. Jazbinsek, F. D.J. Brunner, J.I. Seo, C. Hunziker, A. Schneider, H. Yun, Y.S. Lee, and P. Gunter " Organic Phenolic Configurationally Locked Polyene Single Crystals for Electro-Optic and Terahertz Wave Applications ".Adv. Funct. Mater. 18,3242-3250 (2008)


O.P. Kwon, M. Jazbinsek, H. Yun, J.I. Seo, E.M. Kim, Y.S. Lee, and P. Gunter " Pyrrole-based Hydrazone Organic Nonlinear Optical Crystals and Their Polymorphs ". Cryst. Growth Des. 8,4021-4025 (2008)


S.J. Kwon, O.P. Kwon, J.I. Seo, M. Jazbinsek, L. Mutter, V. Gramlich, Y.S. Lee, H. Yun, and P. Gunter "Highly Nonlinear Optical Configurationally Locked Triene Cyrtals Based on 3,5-Dimethyl-2-cyclohexen-1-one ". J. Phys. Chem. C. 112, 7846-7852 (2008)


J.S. Lim, Y.S. Lee, and S.K. Kim " Control of intramolecular orbital alignment in the photodissociation of thiophenol: Conformational manipulation by chemical substitution ". Angew. Chem. Int. Ed. 47, 1853-1856 (2008)


D.K. Lee, I.S. Lim, Y.S. Lee, and G.H. Jeung " Relativistic effects on the ground state properties of group 1 and group 11 cyanides estimated from quantum chemical calculations ". Int. J. Mass. Spec. 271, 22-29 (2008)



Y.S. Cho, J.I. Lee, D. Shin, H.T. Kim, Y.H. Cheon, C.I. Seo, Y.E. Kim, Y.L. Hyun, Y.S. Lee, K. Sugiyama, S.Y. Park, S. Ro, J.M. Cho, T.G. Lee, and Y.S. Heo " Crystal structure of the biotin carboxylase domain of human acetyl-CoA carboxylase 2 ". Proteins. 70, 268-272 (2007)


D. Shin, S.C. Lee, Y.S. Heo, W.Y. Lee, Y.S. Cho, Y.E. Kim, Y.L. Hyun, J.M. Cho, Y.S. Lee, and S. Ro " Design and synthesis of 7-hydroxy-1H-benzoimidazole derivatives as novel inhibitors of glycogen synthase kinase-3b ". Bioorg. Med. Chem. Lett. 17, 5686-5689 (2007)


Dong-ki Lee, Ivan S. Lim, Yoon Sup Lee, Denis Hagebaum-Reignier, and Gwang-Hi Jeung " Molecular properties and potential energy surfaces of the cyanides of the groups 1 and 11 metal atoms ". J.Chem.Phys. 126, 244313-1-9 (2007)


Jong-Hwa Park, Nam Sung Cho, Young Kwan Jung, Hoon-Je Cho, Hong-Ku Shim, Hyoseok Kim and Yoon Sup Lee " Polymeric light emitting properties and structural relationships of fluorene-based conjugated copolymers containing various hole transporting derivatives ". Org.Electron. 8, 272-285 (2007)


J. Kim, T. K. Kim, J. Kim, Y. S. Lee, H. Ihee " Density Functional and Ab Initio Study of Cr(CO)n (n = 1-6) complexes ".J.Phys.Chem.A 111, 4697-4710 (2007)


I. S. Lim and Y. S. Lee " Theoretical investigation of the alkaline-earth dihydrides from relativistic all-electron, pseudopotential and density-functional study ". J.Chem.Phys. 126, 104307-1-8 (2007)


I. S. Lim, J. S. Lim, Y. S. Lee, and Sang Kyu Kim " Experimental and theoretical study of the photodissociation reaction of thiophenol at 243nm: Intramolecular orbital alignment of the phenylthiyl radical ". J.Chem.Phys. 126, 034306-1-10 (2007)



J. S. Lim, I. S. Lim, K. S. Lee, D. S. Ahn, Y. S. Lee, and Sang Kyu Kim " Intramolecular Orbital Alignment Observed in the Photodissociation of [D1]Thiophenol ". Angew. Chem. Int. Ed. 45, 6290-6293 (2006)


J. Kim, Y. S. Lee and H. Ihee " Density functional and ab initio studies on structures and energies of the ground state of CrCO ". Int. J. Quantum Chem 107, 458-463 (2006)


I. S. Lim, W. C. Lee, Y. S. Lee and G. H. Jeung " Theoretical investigation of RbCs via two-component spin-orbit pseudopotentials: Spectroscopic constants and permanent dipole moment functions ". J. Chem. Phys. 124, 234307-1-12 (2006).


Dong-ki Lee, Yoon Sup Lee, D. Hagebaum-Reignier and Gwang-Hi Jeung " First-order correction for bond energy applied to polar molecules: Alkali halides, alkali cyanides, LiCH3, and CH3F ". Chem. Phys. 327, 406-414 (2006).


Indrajit Bandyopadhyay, Min Jeong Kim, Yoon Sup Lee and David G. Churchill " Favorable Pendant-Amino Metal Chelation in VX Nerve Agent Model Systems ". J. Phys. Chem. A , (2006).



Mina Lee, Hyoseok Kim, Yoon Sup Lee, and Myung Soo Kim " One-photon mass-analyzed threshold ionization spectroscopy of CH2BrI: Extensive bending progression, reduced steric effect, and spin-orbit effect in the cation ". J. Chem. Phys. 123, 024310 (2005).


Mina Lee, Hyoseok Kim, Yoon Sup Lee, and Myung Soo Kim " Vibrational assignment and Frank-Condon analysis of the mass-analyzed threshold ionization (MATI) spectrum of CH2ClI: The effect of strong spin-orbit interaction ". J. Chem. Phys.122, 244319 (2005).


Woo Kyung Cho, Yoon Jeong Choi, Yoon Sup Lee " Spin-orbit density functional theory calculations for IX (X=F, Cl, Br and I) molecules ". Molecular Physics 103(15-16), 2117-2122(2005).


Woo Kyung Cho, Yoon Jeong Choi, Yoon Sup Lee " The spin-orbit energy estimated from two-component spin-orbit calculations as correction terms for the G2 theory ". Molecular Physics 103(6-8), 925-929(2005).


Mina Lee, Hyoseok Kim, Yoon Sup Lee, and Myung Soo Kim " Dramatic Spin-Orbit Effect Observed in the Vibrational Frequencies of Chloroiodomethane Cation ". Angewandte Chemie International Edition 44,(19), 2929-2931 (2005).


Jaesik Kwak, Yoon Sup Lee " A computational Grid system for quantum chemical calculations tested in a modeling of the Ge(001) surface ". Journal of Theoretical and Computational Chemistry 4(1), 289-303 (2005).


Hyo Sug Lee, Woo Kyung Cho, Yoon Jeong Choi, Yoon Sup Lee " Spin-orbit effects for the diatomic molecules containing halogen elements studied with relativistic effective core potentials: HX, X2(X=Cl, Br and I) and IZ(Z=F, Cl and Br) molecules ". Chemical Physics 311, 121-127 (2005).



Byungman Kang, Ji Min Lee, Jaesik Kwak, Yoon Sup Lee, Sukbok Chang " Substituent Effects on the Z/E-Selectivity in Cross-Metathesis of Conjugated Enynes ". Jounal of Organic Chemistry 69(5), 7661 (2004).


Yoon Jeong Choi and Yoon Sup Lee " The Rearrangement Reaction of CH3SNO2 to CH3SONO Studied by a Density Functional Theory Method ". Bulletin Korean Chemical Society 25, 1657 (2004).


Kwangyeol Lee, Yoon Jeong Choi, Youn-Jaung Cho, Chang Yeon Lee, Hyunjoon Song, Chang Hoon Lee, Yoon Sup Lee, Joon T. Park " Strong Interfullerene electron communication in a bisfullerene-hexarhodium sandwich complex ". Journal of American Chemical Society 126, 9837-9844 (2004).



Kee Hag Lee, Changhoon Lee, Sung Soo Park, Yeonah Kim, Hans P. Luthi, Sangsan Lee, and Yoon Sup Lee. "Structure and energetics of borafullerene dimer conformers". Synthetic Metals 135, 723-724 (2003).


Yong Seok Kim and Yoon Sup Lee. "The Kramers' restricted complete active space self-consistent-field method for two-component molecular spinors and relativistic effective core potentials including spin-orbit interactions". J. Chem. Phys. 119, 12169 (2003).


Kyoung Hoon Kim, Yoon Sup Lee, Toshimasa Ishida, and Gwang-Hi Jeung. "Dynamics calculations for the LiH+H <-> Li+H2 reactions using interpolations of accurate ab initio potentilal energy surfaces". J. Chem. Phys. 119, 4689 (2003).


M J Jamieson, H Sarbazi-Azad, H Ouerdane, G.-H Jeung, Y S Lee, and W C Lee. "Elastic scattering of cold caesium and rubidium atoms". J. Phys. B 36, 1085-1097 (2003).


Yoon Jeong Choi and Yoon Sup Lee. "Spin-orbit density functional theory calculations for heavy metal monohydrides". J. Chem. Phys. 119, 2014 (2003).


Yoon Jeong Choi, Cheolbeom Bae, Yoon Sup Lee, and Sangsan Lee. "Spin-Orbit Density Functional Theory Calculations for TlAt with Relativistic Effective Core Potentials". Bull. Korean Chem. Soc. 24, 728 (2003).


Cheolbeom Bae, Young-Kyu Han, and Yoon Sup Lee. "Spin-Orbit and Relativistic Effects on Structures and Stabilities of Group 17 Fluorides EF3 (E=I, At and Element 117): Relativity Induced Stability for the D3h Structure of (117)F3". J. Phys. Chem. A 107, 852-858 (2003).


Cheolbeom Bae, Yoon Jeong Choi, and Yoon Sup Lee. "Two-component spin-orbit calculations for the hetero diatomic molecules TlAt and (113)(117) with relativistic effective core potentials". Chem. Phys. Lett. 375, 65-71 (2003).



Jeongsoo Yoo, Young-Kyu Han, Yoon Sup Lee, and Youngkyu Do. "Cocrystallization of a dinuclear platinum complex as a monomer and a one-dimensional polymer". Polyhedron 21, 715 (2002). [full text-PDF]


Hyo Sug Lee, Cheolbeom Bae, Youngkyu Do, and Yoon Sup Lee. "Structures and N -> Si bond characters of 1-fluorosilatrane and the silatranyl cation". Bull. Korean Chem. Soc. 23, 215 (2002).


K.H. Kim, Y.S. Lee, J.-H. Moon, Y.H. Kim, and G.-H. Jeung. "Theoretical study of the Ti+(NO,O2) -> TiO+(N,O) reactions".J. Chem. Phys. 117, 8385-8390 (2002).


K.H. Kim, Y.S. Lee, D.Kim, K.S. Kim, and G.-H. Jeung. "Theoretical study of the gas phase Sc+(NO,O2) -> ScO+(N,O) reactions". J. Phys. Chem. A 41, 9600-9605 (2002).


K.H. Kim, H.S. Lee, Y.S. Lee, and G.-H. Jeung. "Potential energy surfaces for Photochemical Reaction Ca* + H2 -> CaH + H". J. Chem. Phys. 116, 589 (2002).


G.-H. Jeung, P. Luc, R. Vetter, K.H. Kim, and Y.S. Lee. "Experimental and theoretical study on the reaction Sc+NO->ScO+N". PCCP 4, 596 (2002).


G.-H. Jeung, H.S. Lee, K.H. Kim, and Y.S. Lee. "Does the harpooning model apply to the alkali-dihydrogen reaction, A* + H2 -> AH + H?". Chem. Phys. Lett. 358, 151-156 (2002).


Young-Kyu Han, Sang-Kil Son Kyoung Hoon Kim, and Yoon Sun Lee. "Effects of Intramolecular Basis Set Superposition Error on Conformational Enegry Diffence of 1,2-Difluroethane and 1,2-Dimethoxyethane". Bull. Korean Chem. Soc. 23, 1267-1271 (2002).



Seol Ryu, Kyoung Koo Baeck, Young-Kyu Han, and Yoon Sup Lee. "Effects of the magnetic part of the Breit term on bonding : Model calculations with small diatomic molecules". Bull. Kor. Chem. Soc. 22, 969 (2001).


Su Jin Park, Sung Won Suh, Yoon Sup Lee, and Gwang-Hi Jeung. "Theoretical study of the Electronic states of Rb2 Molecule". J. of Mol. Spectro 207, 129-135 (2001).


Weijing Liu, Christoph van Wuellen, Young-Kyu Han, Yoon Jeong Choi, and Yoon Sup Lee. "Spectroscopic constants of Pb and Eka-lead compounds: comparison of different approaches". Adv. Quant. Chem. 39, 325- (2001).


C.S. Hong, J. Koo, S.K. Son, Y.S. Lee, Y.S. Kim, and Y.K. Do. "Unusual ferromagnetic couplings in single end-to-end azide bridged Cobalt(II) chain systems". Chem. Eur. J. 7, 4243 (2001).


Y.S. Chung, H.S. Lee, Y.S. Lee, and S. Kim. "Adsorption and chemical reaction of Cu(hfac)(vtms)on Cu(111)". Surf. Sci.482, 312 (2001).


Yoon Jeong Choi, Young-Kyu Han, and Yoon Sup Lee. "The convergence of spin-orbit configuration interaction calculations for TlH and (113)H". J. Chem. Phys. 115, 3448-3453 (2001).



Su Jin Park, Yoon Sup Lee, and Gwang-Hi Jeung. "Heavy-element effect on the splitting of the A(2)Pi state of the LiRg (Rg = Ar,Kr and Xe) complexes". Chem. Phys. Lett. 325, 678-682 (2000).


Su Jin Park, Yoon Jeong Choi, Yoon Sup Lee, and Gwang-Hi Jeung. "Ab initio calculations of the electronic states of KRb".Chem. Phys. 257, 135- (2000).


Hyo Sug Lee, Yoon Sup Lee, and Gwang-Hi Jeung. "Singlet and triplet Σ+ excited states of NaH and KH: Undulating potential energy curves". Chem. Phys. Lett. 325, 46- (2000).


Young-Kyu Han, Cheolbeom Bae, and Sang-Kil Son Yoon Sup Lee. "Spin-orbit effects on the transactinide p-block element monohydrides MH(M=Element 113-118)". J. Chem. Phys. 112, 2684- (2000).



Alexandra Yiannopoulow, Gwang-Hi Jeung, Su Jin Park, Hyo Sug Lee, and Yoon Sup Lee. "Undulations of the potential-energy curves for highly excited electronic states in diatomic molecules related to the atomic orbital undulations". Phys. Rev. A 59, 1178-1186 (1999).


Hyo Sug Lee, Yoon Sup Lee, and Gwang-Hi Jeung. "Potential energy surgaces for LiH2 and photochemical reactions Li* + H2 <-> LIH + H". J. Phys. Chem. A 103, 11080-11088 (1999).


Kyoung Hoon Kim, Young-Kyu Han, and Yoon Sup Lee. "Basis set effects on the stability of Cl2O3 using B3P86 and B3LYP methods". J. Mol. Struct. (Theochem) 460, 19-25 (1999).


Chang Seop Hong, Sang-Kil son, Yoon Sup Lee, Moo-Jin Jun, and Youngkyu Do. "High-Dimensional Manganese(II) Compounds with non-Covalent and/or Covalent Bonds Derived from Flexible Ligands: Self Assembly and Structural Transformation". Inorg. Chem. 38, 5602 (1999).


Young-Kyu Han, Sang-Kil Son, Yoon Jeong Choi, and Yoon Sup Lee. "Structures and Stabilities for Halides and Oxides of transactinide elements Rf, Db, and Sg calculated by relativistic effective core potential methods". J. Phys. Chem. (A) 103, 9109 (1999).


Young-Kyu Han and Yoon Sup Lee. "Structures of RgFn(Rg = Xe, Rn, and Element 118; n = 2, 4) calculated by two-component spin-orbit methods. ; A spin-orbit induced isomer of (118)F4". J. Phys. Chem. (A) 103, 1104-1108 (1999).


Young-Kyu Han, Cheolbeom Bae, and Yoon Sup Lee. "Two-component calculations of spin-orbit effects for a van der Waals molecule Rn2". Int. J. Quant. Chem. 72, 139 (1999).


Young-Kyu Han, Cheolbeom Bae, and Yoon Sup Lee. "Spin-orbit effects calculated by two-component coupled-cluster methods : (113)H, (113)F, and (117)H". J. Chem. Phys. 110, 8969-8975 (1999).


Young-Kyu Han, Cheolbeom Bae, and Yoon Sup Lee. "On the consistent definition of spin-orbit effects calculated by relativistic effective core potentials with one-electron spin-orbit operators : comparison of spin-orbit effects for Tl, TlH, TlH3, PbH2, and PbH4". J. Chem. Phys. 110, 9353-9359 (1999).



Hyo-Sug Lee, Young-Kyu Han, Myeong Cheol Kim, Cheolbeom Bae, and Yoon Sup Lee. "Spin-orbit effects calculated by two-component coupled-cluster methods: Test calculations on AuH, Au2, TlH and Tl2". Chem. Phys. Lett. 293, 97 (1998).


Yong Suk Kim, Sang Yeon Lee, Won Seok Oh, Bo Hyun Park, Young-Kyu Han, Su Jin Park, and Yoon Sup Lee. "Kramers' unrestricted Hartree-Fock and second-order Møller-Plesset pertutbation methods using relativistic effective core potentials with spin-orbit operators: Test calculations for HI and CH3I". Int. J. Quant. Chem. 66, 91-98 (1998).


Myeong Cheol Kim, Hyo-Sug Lee, Yoon Sup Lee, and Sang Yeon Lee. "Low-lying states of Tl2 calculated by the configuration interaction methods based upon relativistic effective core potentials and two-component spinors". J. Chem. Phys. 109, 9384-9390 (1998).


Yoo JG, Hoshi H, Sakai T, and et al. "Determination of molecular orientational distribution using surface second-harmonic generation analyzed by five-layer model and maximum-entropy method". J APPL PHYS 84, 4079-4086 (1998).


Young-Kyu Han, Yoon Sup Lee, Sang Yeon Lee, and Jong Taik Kim. "Ab initio study of fluorocyclobutenes: an attempt to resolve the difference between microwave spectroscopy and electron diffraction geometries of hexafluorocyclobutene". J. Mol. Struct.(Theochem) 422, 25-33 (1998).


Young-Kyu Han, Kyung Hoon Kim, Yoon Sup Lee, and Kyoung Koo Baeck. "Energies and structures of isomers of Cl2O2calculated by density functional methods". J. Mol. Struct.(Theochem) 431, 185-189 (1998).


Young-Kyu Han, Cheolbeom Bae, Yoon Sup Lee, and Sang Yeon Lee. "Spin-orbit effects on structures of closed-shell polyatomic molecules containing heavy atoms calculated by two-component Hartree-Fock method". J. Comput. Chem. 19, 1526-1533 (1998).



Park SJ, Kim MC, Lee YS, and et al. "Ab initio calculations on the electronic states of GaAr and GaAr+". J CHEM PHYS107, 2481-2487 (1997).


Yoo JG and Lee YS. "A two-ellipsoid model based upon a Gaussian overlap potential". MOL SIMULAT 19, 93-116 (1997).



Kim MC, Lee SY, and Lee YS. "Spin-orbit effects calculated by a configuration interaction method using determinants of two-component molecular spinors: Test calculations on Rn and TlH". CHEM PHYS LETT 253, 216-222 (1996).



Kim MC, Lee SY, and Lee YS. "A relativistic configuration-interaction method using effective core potentials with spin-orbit interactions". B KOR CHEM SOC 16, 547-552 (1995).



Ryu U and Lee YS. "Structures and barrier heights for the internal-rotation of ethyl halides calculated by Ab-Initio methods". B KOR CHEM SOC 15, 221-227 (1994).


Chang Mh, Koh HY, Lee JC, and et al. "Semiempirical molecular-orbital calculations of the substituent effects on acylations of 3-cephem analogs". B KOR CHEM SOC 15, 453-455 (1994).


Baeck KK and Lee YS. "Effects of the magnetic part of the breit term on the (2)Pi states of diatomic hydrides". J CHEM PHYS 100 100, 2888-2895 (1994).



Ryu U, Kim M, and Lee YS. "Optimal use of the recurrence relations for the evaluation of molecular integrals over cartesian gaussian-basis functions". J COMPUT CHEM 14, 30-36 (1993).


Lee SB, Kim K, Kim MS, and et al. "Structure and vibrational properties of methanethiolate adsorbed on silver". J MOL STRUCT 296, 5-13 (1993).



Lee SY and Lee YS. "Kramers restricted Hartree-Fock method for polyatomic-molecules using Ab initio relativistic effective core potentials with spin orbit operators". J COMPUT CHEM 13, 595-601 (1992).


Baeck KK, Lee MS, and Lee YS. "All-electron relativistic self-consistent-field calculations for CO and CO+". CHEM PHYS LETT 198, 273-278 (1992).



Ryu U, Lee YS, and Lindh R. "An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using cartesian gaussian functions". CHEM PHYS LETT 185, 562-568 (1991).


"Ab Initio electronic structure calculations of O2 using coupled cluster approaches and many-body perturbation theory". Bull. Korean Chem. Soc. 12, 211 (1991).


Baeck KK and Lee YS. "All-electron relativistic scf calculations for light-atoms and diatomic-molecules - correct nonrelativistic limit calculations with a relativistic method". B KOR CHEM SOC 12, 699-705 (1991).