Justin Kim

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Contents

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Research

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Excited State Intramolecular Proton Transfer (ESIPT) reaction with 2-(2'-hydroxyphenyl)benzothiazole (HBT)

  • Development of ground and excited state potential energy surfaces
    • Gaussian03 calculations as reactant, transition state, and product at various configurations
      • Ground State: HF 6-31g(d,p)
      • Excited State: CIS 6-31g(d,p)
    • Interpolation using various curve fitting algorithms

Ground StateExcited State

  • Implementation of dynamics with TDSCF
    • Forward and backward reactions
    • Monte Carlo method requiring ~500 trajectories for convergence
    • Use of parallel computing at NERSC, a part of LBNL
  • Reaction Data
    • Absorption and fluorescence spectra
    • Product formation over time

Reaction Progress

  • Creating movies of reaction
    • Conversion of wavepackets at given times from normal mode coordinates to Cartesian coordinates
    • Rendering of images with VMD
    • Assembly of stills with EasyBMPToAVI
    • Compression of movies with VirtualDub (xvid codec)
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Matching Pursuit/Split-Operator Fourier Transform (MP/SOFT) methodology

  • Self-consistent equation formulation
  • Model systems: harmonic oscillator, double well
  • Application to general dynamics (HBT)
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Personal

  • Morse College '09
  • Hometown: Fullerton, CA
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