cfaed Seminar Series

Prof. Kwang. S. Kim , UNIST, Ulsan, Korea

High-Performance Computing and Multi-Scale Simulations: Predictions for Excited Electrons and Ultrafast Electron-Ion Dynamics in Complex Materials

15.12.2016 (Thursday) , 13:00 - 14:00
Seminar Room 115 (HAL) , Hallwachsstr. 3 , 01187 Dresden

Prof. Kim will be available for discussions before and after his Seminar, if you are interested in a meeting with him, please let us know (


The success of novel molecular and material design depends on a comprehensive understanding of
inherent atomic/molecular properties, interatomic/molecular interactions, and dynamic/transport
properties of molecular/material systems. Here I elaborate on the interplay between theory and
experiment to design superfunctional carbon-based nanomaterials and nanodevices. These include
intriguing organic nanostructures, large-scale graphene, and functionalized carbon hybrid materials for
energy harvesting, fuel cells, gas storage, water remediation, and medical treatment. Assembling
phenomena of diverse nanostructures and utilization of the resulting unusual functional characteristics as
devices are addressed. Selective sensing of fullerenes and fluorescence-sensing of RNA over DNA are
achieved with π+-π, π-π interactions and charged hydrogen bonding. The temperature-driven transient
molecular gating in covalent organic molecular frames can store gaseous molecules in ordered arrays
toward unique collective properties. Using self-assembled nano-scale lenses, hyper-resolution
phenomena showing near-field focusing and magnification beyond the diffraction limit are manifested
Intriguing nanophotonics phenomena is also addressed. I will also elaborate on a recent development of
Pt nanoclusters and nanodendrites in a genomic-double-stranded-DNA/reduced-graphene-oxide.
Compared to state-of-the-art catalysts, the as-synthesized hybrid materials display outstanding catalytic
activities toward the oxygen reduction reaction (ORR). Moreover, the hybrid exhibited a constant mass
activity for the ORR over a wide pH range 1-13. Super-paramagnetisim was exploited to remediate water
with magnetite in graphene. I also discuss electron/spin transport phenomena in molecular
electronic/spintronic devices and super-magnetoresistance of graphene nanoribbon spin valves using
non-equilibrium Green function theory plugged in density functional theory. By utilizing Fano-resonance
driven 2-dimensional molecular electronics spectroscopy using graphene nanoribbon, the hyper-sensitive
quantum conductance spectra of a graphene nanoribbon placed across a fluidic nanochannel can lead to
fast DNA sequencing including cancerous methylated nucleobases detection. Along with this line, the
development of attosecond spectroscopy to detect electronic motions in attosecond timescale is
addressed. Finally, collective properties of liquids and solids are discussed based on ab initio many body
molecular dynamics simulations. Phase transitions of materials and the limits of superheating and
supercooling of vapor are studied with Monte Carlo simulations using microscopic models with
configurational enthalpy as the order parameter so that water can be harvested in dry and hot conditions.


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