Comparison of functional and discrete data analysis regimes for Raman spectra
Sign Up to like & getrecommendations! Published in 2021 at "Analytical and Bioanalytical Chemistry"
DOI: 10.1007/s00216-021-03360-1
Abstract: Raman spectral data are best described by mathematical functions; however, due to the spectroscopic measurement setup, only discrete points of these functions are measured. Therefore, we investigated the Raman spectral data for the first time… read more here.
Keywords: fpca lda; analysis; lda method; comparison functional ... See more keywords
A Grid-Insensitive LDA Method on Triangular Grids Solving the System of Euler Equations
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DOI: 10.1007/s10915-016-0323-5
Abstract: The performance of the classic upwind-type residual distribution (RD) methods on skewed triangular grids are rigorously investigated in this paper. Based on an improved signals distribution, an improved second order RD method based on the… read more here.
Keywords: system euler; method; lda method; euler equations ... See more keywords
The LDA-1/2 Method Applied to Atoms and Molecules.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00518
Abstract: The LDA-1/2 method evaluates ionization potentials as the energy of the highest occupied molecular orbitals (HOMOs) at half occupation. It has proven to be a viable approach for calculating band gaps of semiconductors. To address… read more here.
Keywords: methodology; atoms molecules; method applied; lda method ... See more keywords