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Contents 1 Research 1.1 Excited State Intramolecular Proton Transfer (ESIPT) reaction with 2-(2'-hydroxyphenyl)benzothiazole (HBT) 1.2 Matching Pursuit/Split-Operator Fourier Transform (MP/SOFT) methodology 2 Personal

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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

• 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

• 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