Prof. Kwang S. Kim

Research Professor
Former National Honor Scientist of Korea
Former Director of the CSM

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E-mail Address
kimks@unist.ac.kr

Kwang S. Kim is a research professor at UNIST. His research interest focuses on machine learning and design/ development of catalysts, batteries, and solar-cells using first-principles simulations and machine learning. He was a National Honor Scientist of Korea during 2010-2021. He has authored ~600 SCI papers which have been cited about ~90,000 times in Web of Science. His Google Citation H-index is ~120. He was named a Citation Laureate (2018-2023: Clarivate Analytics). He received CMOA award, Mulliken Lecture Award, Fukui medal from APATCC, and Korea Premium Science and Technology award. He was elected as a member of International Academy of Quantum Molecular Science. He received his B.S. and M.S. degrees in Applied Chemistry from Seoul National University and another M.S. degree in physics from KAIST. He obtained his Ph.D. degree from the University of California, Berkeley. Then, he was an IBM Postdoctoral Fellow and a Research Assistant Professor at Rutgers University. He was a professor and a POSTECH fellow in POSTECH during 1988-2014, and a distinguished professor in UNIST during 2014-2020. He served as a director of Center for Superfunctional Materials (CSM) in POSTECH during 1997-2014 and in UNIST during 2014-2021. He was a visiting scholar/scientist in MIT and Columbia University. He served as a senior editor of the Journal of Physical Chemistry A, B, C (Am. Chem. Soc.). He has been an editorial board member of several prestigious journals. He has been a Conference Board Member of the World Association of Theoretically Oriented Chemistry and the Asian Pacific Association of Theoretical and Computational Chemistry. His fields of research include investigations of density functional theory, ab initio calculations, nonequilibrium Green function theory, Monte Carlo and molecular dynamics simulations, first principles ground and excited-state molecular dynamics simulations, intermolecular interactions, clusters, molecular recognition, receptors, drug design, bioinformatics, biomolecules, nanomaterials, molecular devices, spintronics, machine learning, and quantum computing.

Important Publications:
Machine Learning
Phys. Rev. B 103, 214102 (2021): A. Hajibabaei, C. W. Myung, K. S. Kim, Sparse Gaussian process potentials: Application to lithium diffusivity in superionic conducting solid electrolytes.
J. Phys. Chem. Lett. 12, 8115 (2021). (Cover): A. Hajibabei & K. S. Kim, Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes.

Applications: NCS journals
Nature 598, 444 (2021): Perovskite solar cells with atomically coherent interlayers on SnO2 electrode
Nature Sustain. 3, 556 (2020): Multi-heteroatom-doped carbon from waste-yeast biomass for sustained water splitting.
Nat. Commun. 10, 5195 (2019): Superb water splitting activity of the electrocatalyst Fe3Co(PO4)4 designed with computation aid.
Nat. Catal. 1, 794 (2018): Highly efficient organic photocatalysts discovered via a computer-aided-design strategy for visible-light-driven atom transfer radical polymerization.
Nat. Energy 3, 773 (2018): Multicomponent electrocatalyst with ultralow Pt loading and high hydrogen evolution activity.
Nat. Commun. 9, 2037 (2018): Extremely stable graphene electrodes doped with macromolecular acid.
Nat. Commun. 7, 13115 (2016): Structure-mechanism-based engineering of chemical regulators targeting distinct pathological factors in Alzheimer's disease.
Nat. Commun. 4, 2221 (2013): Stable Pt nanoclusters on genomic DNA-graphene oxide with a high oxygen reduction reaction activity.
Nat. Commun. 4, 1797 (2013): Calix[n]imidazolium as a new class of positively charged homocalix compounds.
Nat. Nanotech. 6, 162 (2011): Fast DNA sequencing with a graphene-based nanochannel device.
Nat. Nanotech. 5, 574 (2010): Roll-to-roll production of 30-inch graphene films for transparent electrodes.
Nature 460, 498 (2009): Near-field focusing and magnification through self-assembled nanoscale spherical lenses.
Nature 457, 706 (2009): Large-scale pattern growth of graphene films for stretchable transparent electrodes.
Nat. Nanotech. 3, 408 (2008): Prediction of very large values of magnetoresistance in a graphene nanoribbon device.
Science 294, 348 (2001): Ultrathin Single-crystalline Silver Nanowire Arrays Formed in an Ambient Solution Phase.

Reviews
Chem. Rev. 116, 5464 (2016): Non-Covalent Functionalization of Graphene and Graphene Oxide for Energy Materials, Biosensing, Catalytic, and Biomedical Applications.
Chem. Rev. 112, 6156 (2012): Functionalization of Graphene: Covalent and noncovalent approaches, derivatives and applications.
Chem. Rev. 100, 4145 (2000): Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra and Origin of Interaction Energies.

Books/Monographs
C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (editors), Theory and Applications of Computational Chemistry: The First 40 Years, Elsevier, 2005 (pp. 1-1308).

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