Adsorption and binding of capping molecules for highly luminescent CdSe nanocrystals – DFT simulation studies

Nanoscale ◽  
2010 ◽  
Vol 2 (12) ◽  
pp. 2679 ◽  
Author(s):  
Hung-Lung Chou ◽  
Chih-Hsiang Tseng ◽  
K. Chandrasekara Pillai ◽  
Bing-Joe Hwang ◽  
Liang-Yih Chen
2018 ◽  
Vol 123 ◽  
pp. 150-156 ◽  
Author(s):  
Asma Ben Rached ◽  
Wassim Maalej ◽  
Philippe Guionneau ◽  
Nathalie Daro ◽  
Tahar Mhiri ◽  
...  

2021 ◽  
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary

Abstract Investigation of the adsorption properties of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. APT is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexation energy is slightly more for the gold nanocluster-drug complex. Dipole moment of the drug-gold cluster is found to be higher than that of the other systems. SERS studies demonstrate improved Raman signals for multiple wavenumbers of all APT-metal cluster complexes. Different spectroscopic, chemical and electronic properties are also investigated.


2022 ◽  
Vol 345 ◽  
pp. 118242
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary ◽  
Zakir Ullah ◽  
Hyung Wook Kwon

2011 ◽  
Vol 115 (43) ◽  
pp. 20856-20863 ◽  
Author(s):  
Hung-Lung Chou ◽  
Chia-Hung Tseng ◽  
K. Chandrasekara Pillai ◽  
Bing-Joe Hwang ◽  
Liang-Yih Chen

1999 ◽  
Vol 15 (2) ◽  
pp. 91-98 ◽  
Author(s):  
Lutz F. Hornke

Summary: Item parameters for several hundreds of items were estimated based on empirical data from several thousands of subjects. The logistic one-parameter (1PL) and two-parameter (2PL) model estimates were evaluated. However, model fit showed that only a subset of items complied sufficiently, so that the remaining ones were assembled in well-fitting item banks. In several simulation studies 5000 simulated responses were generated in accordance with a computerized adaptive test procedure along with person parameters. A general reliability of .80 or a standard error of measurement of .44 was used as a stopping rule to end CAT testing. We also recorded how often each item was used by all simulees. Person-parameter estimates based on CAT correlated higher than .90 with true values simulated. For all 1PL fitting item banks most simulees used more than 20 items but less than 30 items to reach the pre-set level of measurement error. However, testing based on item banks that complied to the 2PL revealed that, on average, only 10 items were sufficient to end testing at the same measurement error level. Both clearly demonstrate the precision and economy of computerized adaptive testing. Empirical evaluations from everyday uses will show whether these trends will hold up in practice. If so, CAT will become possible and reasonable with some 150 well-calibrated 2PL items.


Sign in / Sign up

Export Citation Format

Share Document