Kang, Joongoo (강준구)


Physics Materials Science


● Computational Materials Science & Materials Design
● Nanomaterials for Energy Applications
● Theoretical Condensed Matter Physics


Ph. D., KAIST, Korea

Postdoctoral Research Fellow, National Renewable Energy Laboratory (NREL), U.S.A., 2008-2010
Scientist III, National Renewable Energy Laboratory (NREL), U.S.A., 2010-2014
Scientist IV, National Renewable Energy Laboratory (NREL), U.S.A., 2014






Lab Website

Our Researches

Calculation is increasingly replacing experimentation in design of useful functional materials. We use quantum mechanics and atomistic simulations for understanding and control of matter, energy, and information at the microscopic scales of materials physics. When combined with machine learning, first-principles materials theory potentially leads to new opportunities for creativity in materials science. As Frank Wilczek once said, “Our creative mastery over matter, through quantum theory, is still embryonic. The best is yet to come.”

Materials by design

Condensed matter theory of real materials; Materials design for energy and information applications
Will Density Functional Theory remain as the “Standard Model” of materials theory?

Machine learning

New physics and chemistry through machine learning (ML); Materials physics of complex systems using ML-based interatomic potentials
Can a machine “see” the Hilbert space as we see objects in the three-dimensional space?

Simple complexity

Structures and dynamics of liquids and glasses; “Phase” transitions in intermediate systems, such as nanoclusters and small proteins
How does our complex universe arise out of simple physical laws?

Representative Publications

Metal-free N2-to-NH3 thermal conversion at the boron-terminated zigzag edges of hexagonal boron nitride: Mechanism and kinetics
Journal of Catalysis 375, 68 (2019)

Robust ferromagnetism in hydrogenated graphene mediated by spin-polarized pseudospin
Scientific Reports 8:13940 (2018)

A unified understanding of the direct coordination of NO to first-transition-row metal centers in metal–ligand complexes
Phys. Chem. Chem. Phys. 19, 28098 (2017)

Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases
Phys. Rev. B 96, 045203 (2017)

A unified understanding of the thickness-dependent bandgap transition in hexagonal two-dimessional semiconductorductors
J. Phys. Chem. Lett. 7, 597 (2016)

Trilogy of STM-induced molecular anchoring on Au(111) (in collaboration with Prof. J. Seo)
J. Phys. Chem. C 119, 27721 (2015), Nanotechnology 27, 415711 (2016), and J. Phys. Chem. C 121, 17402 (2017)