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Josiah_H
  • Member for 6 months
  • Last seen more than a month ago
  • Oak Ridge, TN
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About

My initial background was experimental organic chemistry and physical chemistry, with some experiences in chemical industry. I started to embark on theoretical and computational studies of physical and chemical problems of functional materials from 1999. Research experiences are mainly the modeling/simulation/theory of structure-property correlation, weak intermolecular covalent bonding interactions, and electrical energy conversion/storage, by development of theoretical models and by application of various levels of theory such as CCSD(T), QCISD(T), DFT, time-dependent DFT, EPT, quasiparticle GW, ACFDT-RPA, and BSE. With a background of an experimental chemist and expertise of a theoretical and computational chemist, my primary goal is to establish the bridge between experimental observations and theoretical rationalizations, which will hopefully lend supports to the ultimate goal of US DOE Basic Energy Science to understand, predict, and control matter and energy at the electronic, atomic, and molecular levels.

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