个人简介

Education B.S. in Chemistry, Drew University (1973) Ph.D. in Physical Chemistry, University of California, Berkeley (1977) Career Research Associate : Lawrence Berkeley Lab., Univ. of Calif., Berkeley (1977-1979) Research Associate : The James Franck Institute, The University of Chicago (1979-1982) Assistant Research Scientist : Quantum Theory Project, University of Florida, Gainesville (1982 - 1983) Assistant Professor : KAIST (1983 - 1985) Associate Professor : KAIST (1985 - 1989) Professor : KAIST (1989 - Present) Awards Taikue Ree Academic Award (2004)

研究领域

Physical Chemistry

Our work focuses on two major areas; the development of electronic structure method, and the application of such method to describe and predict the molecular systems in various fields of molecular science with aid of the high-end workstations and commercial/local quantum chemistry codes. We are particularly interested in understanding the relativistic effects in molecules containing heavy-atoms, highly accurate composite methods and material simulations (e.g. CO2 capture and redox flow battery), as well as theoretical description of the dynamics of excited states. We also develop a new ab initio program package ‘KPACK’ that enables a variational treatment of spin-orbit coupling for the accurate modeling of heavy-atom chemistry. For detailed information, visit the group webpage. Research topics Relativistic quantum chemistry
 Development of methods in electronic structure theory Excited state dynamics Carbon dioxide capture and storage simulation Redox flow battery simulation

近期论文

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“KPACK: Relativistic two-component ab initio electronic structure program package”, I. Kim and Y.S. Lee, Bull. Korean Chem. Soc. 34, 179 (2013) “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” Y.C. Park, H. An, H. Choi, Y.S. Lee, K.K. Baeck, Theor. Chem. Acc. 131, 1212 (2012) “Local intermolecular interactions for selective CO2 capture by zeolitic imidazole frameworks: Energy decomposition analysis”, J. Park, Y.S. Lee, Y. Jung, J. Nanoparticle Research 14, 793 (2012) “Two-component spin-orbit effective core potential calculations with an all-electron relativistic program DIRAC” Y.C. Park, I.S. Lim, Y.S. Lee, Bull. Korean Chem. Soc. 33, 803 (2012) “Spin–orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods” I. Kim, Y.C. Park, H. Kim, Y.S. Lee, Chem. Phys. 395, 115 (2012) “Spin-orbit ab initio study of two low-lying states of chloroiodomethane cation” J. Kim, H. Ihee, Y.S. Lee, J. Chem. Phys. 129, 343 (2011) “Ambient Carbon Dioxide Capture by Boron-Rich Boron Nitride Nanotube” H. Choi, Y.C. Park, Y.H. Kim, Y.S. Lee, J. Am. Chem. Soc. 133, 2084 (2011) "Two component calculations of Pt2 with relativistic effective core potential including spin-orbit operator", .D.K. Lee, G.H. Jeung, and Y.S. Lee, Int. J. Quantum Chem. 2009, 109, 1975-1983. "pi-pi Interaction energies in monosubstituted-benzene dimers in parallel- and antiparallel-displaced conformations", J.I. Seo, I. Kim, and Y.S. Lee, Chem. Phys. Lett. 2009, 474, 101-106. "Spin-orbit and electron correlation effects on the structure of EF3 (E=I, At, and element 117)", H. Kim, Y.J. Choi, and Y.S. Lee, J. Phys. Chem. B. 2008, 112,16021-16029. "Relativistic effects on the ground state properties of group 1 and group 11 cyanides estimated from quantum chemical calculations", D.K. Lee, I.S. Lim, Y.S. Lee, and G.H. Jeung Int. J. Mass. Spec. 2008, 271, 22-29. "Molecular properties and potential energy surfaces of the cyanides of the groups 1 and 11 metal atoms", D.K. Lee, I.S. Lim, Y.S. Lee, Denis Hagebaum-Reignier, and Gwang-Hi Jeung, J. Chem. Phys. 2007, 126, 244313-1-9. "Theoretical investigation of the alkaline-earth dihydrides from relativistic all-electron, pseudopotential and density-functional study", .I.S. Lim and Y.S. Lee J. Chem. Phys. 2007, 126, 104307-1-8. "Experimental and theoretical study of the photodissociation reaction of thiophenol at 243nm: Intramolecular orbital alignment of the phenylthiyl radical", I.S. Lim, J.S. Lim, Y.S. Lee, and S.K. Kim, J. Chem. Phys. 2007, 126, 034306-1-10.