Publications

Representative Publications

Y. An, S. Jeon, D. B. Han, and H. W. Kim*. Electronegativity-Inspired Multidimensional and Complex Representations for Modeling Chemical Environments in Materials. J. Phys. Chem. Lett., 2026, 17, 8831–8838. 

D. B. Han, K.-M. Hu, H.-T. Lim*, and H. W. Kim*. Exploring Huckel Molecular Orbital Energies through Variational and Phase Estimation Quantum Algorithms. J. Phys. Chem. Lett., 2026, 17, 2205–2212. 

H. J. Lee, I. Jun, and H. W. Kim*. Explaining Blood-Brain Barrier Permeability by Synergistic Effect on Molecular Substructures. Comput. Biol. Med., 2025, 198, 111183.

H. W. Kim and Y. M. Rhee*. Improving Long Time Behavior of Poisson Bracket Mapping Equation: A Non-Hamiltonian Approach. J. Chem. Phys., 2014, 140, 184106.

H. W. Kim°, A. Kelly°, J. W. Park, and Y. M. Rhee*. All-atom Semiclassical Dynamics Study of Quantum Coherence in Photosynthetic Fenna–Matthews–Olson Complex. J. Am. Chem. Soc., 2012, 134, 11640–11651 (° Equally contributed.)

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Complete List of Publications