Bijay BarikAmerican University of Antigua · Medical School
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Citations since 2017
3 Research Items
The experimental and theoretical spectra studies of Aloe-emodin and Chrysophanol are reported in this work. Experimentally the Fourier transform infrared, Raman, and UV-Visible spectra were recorded for Aloe-emodin and Chrysophanol. With the help of density functional theory and B3LYP, the functional triple zeta basis set def-TZVP was used to optim...
In this work, experimental and theoretical studies on danthron and emodin are presented. Experimentally, Fourier transform infrared (FTIR), Raman and UV–Vis spectra of danthron and emodin were recorded. The structure and vibrational frequencies of the molecules were calculated using density functional theory (DFT) with the B3LYP functional using th...
Presence of renal calculi (kidney stones) in human urethra is being increasingly diagnosed over the last decade and is considered as one of the most painful urological disorders. Accurate analysis of such stones plays a vital role in the evaluation of urolithiasis patients and in turn helps the clinicians toward exact etiologies. Two highly complem...
Presence of oxidative stress in type 2 diabetes mellitus (DM) is well proved. Current study was undertaken to know the relation between fasting plasma glucose (FPG) and copper along with antioxidants like total thiols and ceruloplasmin, and antioxidant enzyme glutathione S transferase (GST). The study group consisted of a total of 201 subjects whic...
Total thiol status of plasma, especially thiol groups over protein contributes maximum to the plasma antioxidant status of the body. Serum protein thiols were found to be decreased in various disease conditions including chronic renal failure patients. Only few studies determined the levels of urinary protein thiols in disease conditions. The curre...
Although considered useful in the diagnosis and prognosis of renal diseases, proteinuria can only be detected after significant renal paranchymal changes. There is considerable interest in the estimation of urinary peptides as an early marker of renal disease. In the current study, we have estimated urinary peptides in patients with different grade...
The molecule has only C,H and O, all are given def2TZVP basis sets, the functional is B3LYP and grid 3 and grid 4 were used to optimize the geomtry. Optimization is done but the IR calculation with same parameters is not producing the result.
the last few lines of the output file is given below:
CONSTRUCTING G(a,i)[S(k,l)xi] -> RHS
G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian
Maximum core memory set to 1000 MB
This corresponds to 268 vectors in CAO basis
please suggest what should i do to get the calculated IR frequencies
Also I want the calculated Raman frequncies.
where is my mistake???