Molecular calculations using space-restricted basis functions

1993 ◽  
Vol 48 (6) ◽  
pp. 367-373 ◽  
Author(s):  
P. L. Goodfriend ◽  
S. I. Tsonchev
Keyword(s):  
Basis Functions ◽  
Molecular Calculations

Spectral analysis with a minimal basis functions approach for quantification of ligand-receptor dynamic PET study

2005 ◽  
Vol 25 (1_suppl) ◽  
pp. S634-S634 ◽  
Author(s):  
Yun Zhou ◽  
Weiguo Ye ◽  
James R Brasic ◽  
Mohab Alexander ◽  
John Hilton ◽  
...  
Keyword(s):  
Spectral Analysis ◽  
Basis Functions ◽  
Dynamic Pet ◽  
Minimal Basis

Lessons learned from the optimization of natural product based kinase inhibitors through molecular calculations

Planta Medica ◽  
2008 ◽  
Vol 74 (09) ◽  
Author(s):  
V Myrianthopoulos ◽  
P Magiatis ◽  
AL Skaltsounis ◽  
L Meijer ◽  
E Mikros
Keyword(s):  
Natural Product ◽  
Kinase Inhibitors ◽  
Lessons Learned ◽  
Molecular Calculations

Material Identification in Presence of Metal for Baggage Screening

2020 ◽  
Vol 2020 (14) ◽  
pp. 294-1-294-8
Author(s):  
Sandamali Devadithya ◽  
David Castañón
Keyword(s):  
Atomic Number ◽  
Effective Atomic Number ◽  
Simulated Data ◽  
Dual Energy ◽  
Basis Functions ◽  
Total Variation Regularization ◽  
Ct Scanner ◽  
Edge Preserving ◽  
Baggage Screening ◽  
Dual Energy Imaging

Dual-energy imaging has emerged as a superior way to recognize materials in X-ray computed tomography. To estimate material properties such as effective atomic number and density, one often generates images in terms of basis functions. This requires decomposition of the dual-energy sinograms into basis sinograms, and subsequently reconstructing the basis images. However, the presence of metal can distort the reconstructed images. In this paper we investigate how photoelectric and Compton basis functions, and synthesized monochromatic basis (SMB) functions behave in the presence of metal and its effect on estimation of effective atomic number and density. Our results indicate that SMB functions, along with edge-preserving total variation regularization, show promise for improved material estimation in the presence of metal. The results are demonstrated using both simulated data as well as data collected from a dualenergy medical CT scanner.

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