J. Stephen Binkley

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This does not exclude the possibility, that larger structural fragments (such as tetra-mers and pentamers) can also contribute to the low-frequency vibrational spectrum around the boson peak. On the basis of these results, the following model of the glass transition of glycerol can be proposed. At temperatures far above Tg (186 K), the lifetime of the MRO(More)
verify this result half quantitatively using a model kit as analog computer. The different sizes of C and Si are simulated with tetrahedral joints whose arm lengths differ[*] and the atoms are joined by flexible bonds (bent bonds). In disilabicyclo[l .1 .O]butane C,Si,H, (2) the region between the two C atoms does have a high ELF value (Fig. 1 c and 1 d).(More)
A set of data preprocessing algorithms for peak detection and peak list alignment are reported for analysis of liquid chromatography-mass spectrometry (LC-MS)-based metabolomics data. For spectrum deconvolution, peak picking is achieved at the selected ion chromatogram (XIC) level. To estimate and remove the noise in XICs, each XIC is first segmented into(More)
We have measured and assigned more than 800 new far-infrared absorption lines and 12 new microwave absorption lines of the ammonia dimer. Our data are analyzed in combination with all previously measured far-infrared and microwave spectra for this cluster. The vibration-rotation-tunneling (VRT) states of the ammonia dimer connected by(More)
A data dependent peak model (DDPM) based spectrum deconvolution method was developed for analysis of high resolution LC-MS data. To construct the selected ion chromatogram (XIC), a clustering method, the density based spatial clustering of applications with noise (DBSCAN), is applied to all m/z values of an LC-MS data set to group the m/z values into each(More)
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