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- W4293581897 abstract "Computational analysis of difference spectra between two analogous systems is a challenging issue, as reliable estimation of a tiny difference spectrum requires an extraordinary precision of the two original spectra. We have developed an alternative new method to calculate the difference spectra under background-free conditions, which greatly improved the efficiency of computation. In this paper, we report further improvement by using efficient parallel implementation and the time correlation formula based on time derivative quantities. As a consequence, the present work achieved further remarkable acceleration in the calculations of difference infrared and Raman spectra in the order of magnitude and thereby allowed us by analyzing these difference spectra at a practical cost of computation." @default.
- W4293581897 created "2022-08-30" @default.
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- W4293581897 date "2022-09-26" @default.
- W4293581897 modified "2023-10-17" @default.
- W4293581897 title "Development of efficient computational analysis of difference infrared and Raman spectroscopies" @default.
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- W4293581897 doi "https://doi.org/10.1063/5.0108934" @default.
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