First-order derivative couplings between excited states from adiabatic TDDFT response theory

2015 ◽  
Vol 142 (6) ◽  
pp. 064114 ◽  
Author(s):  
Qi Ou ◽  
Gregory D. Bellchambers ◽  
Filipp Furche ◽  
Joseph E. Subotnik
Keyword(s):  
Excited States ◽  
Order Derivative ◽  
Response Theory ◽  
First Order

scholarly journals Estimation of Tadalafil Using Derivative Spectrophotometry in Bulk Material and in Pharmaceutical Formulation

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Zamir G. Khan ◽  
Amod S. Patil ◽  
Atul A. Shirkhedkar
Keyword(s):  
Wavelength Range ◽  
Area Under Curve ◽  
Pharmaceutical Formulation ◽  
Second Order ◽  
Order Derivative ◽  
Uv Spectrophotometry ◽  
First Order ◽  
Beer's Law ◽  
Beer’S Law ◽  
Derivative Uv Spectrophotometry

Four simple, rapid, accurate, precise, reliable, and economical UV-spectrophotometric methods have been proposed for the determination of tadalafil in bulk and in pharmaceutical formulation. “Method A” is first order derivative UV spectrophotometry using amplitude, “method B” is first order derivative UV spectrophotometry using area under curve technique, “method C” is second order derivative UV spectrophotometry using amplitude, and “method D” is second order derivative UV spectrophotometry using area under curve technique. The developed methods have shown best results in terms of linearity, accuracy, precision, and LOD and LOQ for bulk drug and marketed formulation as well. In N,N-dimethylformamide, tadalafil showed maximum absorbance at 284 nm. For “method A” amplitude was recorded at 297 nm while for “method B” area under curve was integrated in the wavelength range of 290.60–304.40 nm. For “method C” amplitude was measured at 284 nm while for “method D” area under curve was selected in the wavelength range of 280.80–286.20 nm. For methods A and B, tadalafil obeyed Lambert-Beer’s law in the range of 05–50 μg/mL while for “methods C and D”, tadalafil obeyed Lambert-Beer’s law in the range of 20–70 μg/mL, and-for “methods A, B, C, and D” the correlation coefficients were found to be > than 0.999.

scholarly journals UV Spectrophotometric Simultaneous Determination of Paracetamol and Ibuprofen in Combined Tablets by Derivative and Wavelet Transforms

2014 ◽  
Vol 2014 ◽  
pp. 1-13 ◽  
Author(s):  
Vu Dang Hoang ◽  
Dong Thi Ha Ly ◽  
Nguyen Huu Tho ◽  
Hue Minh Thi Nguyen
Keyword(s):  
Simultaneous Determination ◽  
Wavelet Transforms ◽  
Hybrid Approach ◽  
Uv Spectra ◽  
Order Derivative ◽  
First Order ◽  
Spectrophotometric Methods ◽  
Combined Use ◽  
Linear Concentration

The application of first-order derivative and wavelet transforms to UV spectra and ratio spectra was proposed for the simultaneous determination of ibuprofen and paracetamol in their combined tablets. A new hybrid approach on the combined use of first-order derivative and wavelet transforms to spectra was also discussed. In this application, DWT (sym6 and haar), CWT (mexh), and FWT were optimized to give the highest spectral recoveries. Calibration graphs in the linear concentration ranges of ibuprofen (12–32 mg/L) and paracetamol (20–40 mg/L) were obtained by measuring the amplitudes of the transformed signals. Our proposed spectrophotometric methods were statistically compared to HPLC in terms of precision and accuracy.

Non-stationary local slope estimation via forward-backward space derivative calculation

Geophysics ◽  
2021 ◽  
pp. 1-91
Author(s):  
Hang Wang ◽  
Liuqing Yang ◽  
Xingye Liu ◽  
Yangkang Chen ◽  
Wei Chen
Keyword(s):  
Finite Difference ◽  
Random Noise ◽  
Estimation Method ◽  
Order Derivative ◽  
Space Domain ◽  
Local Slope ◽  
First Order ◽  
Slope Estimation ◽  
Difference Calculation ◽  
Seismic Images

The local slope estimated from seismic images has a variety of meaningful applications. Slope estimation based on the plane-wave destruction (PWD) method is one of the widely accepted techniques in the seismic community. However, the PWD method suffers from its sensitivity to noise in the seismic data. We propose an improved slope estimation method based on the PWD theory that is more robust in the presence of strong random noise. The PWD operator derived in the Z-transform domain contains a phase-shift operator in space corresponding to the calculation of the first-order derivative of the wavefield in the space domain. The first-order derivative is discretized based on a forward finite difference in the traditional PWD method, which lacks the constraint from the backward direction. We propose an improved method by discretizing the first-order space derivative based on an averaged forward-backward finite-difference calculation. The forward-backward space derivative calculation makes the space-domain first-order derivative more accurate and better anti-noise since it takes more space grids for the derivative calculation. In addition, we introduce non-stationary smoothing to regularize the slope estimation and to make it even more robust to noise. We demonstrate the performance of the new slope estimation method by several synthetic and field data examples in different applications, including 2D/3D structural filtering, structure-oriented deblending, and horizon tracking.

Response theory for static and dynamic polarizabilities of excited states

1996 ◽  
Vol 105 (2) ◽  
pp. 581-587 ◽  
Author(s):  
Dan Jonsson ◽  
Patrick Norman ◽  
Yi Luo ◽  
Hans Ågren
Keyword(s):  
Excited States ◽  
Response Theory ◽  
Dynamic Polarizabilities
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