By a News Reporter-Staff News Editor at Clinical Trials Week -- Investigators discuss new findings in Nanoscience. According to news reporting originating from Rio de Janeiro, Brazil, by NewsRx correspondents, research stated, "In this paper, we present a GIAO-HDFT universal scaling factor and a linear regression comparative study, in which we intent to investigate the ability of GIAO-MPW1PW91/6-31G(d) using optimized geometries at the same level of theory to achieve its high cost-effectiveness ratio."
Our news editors obtained a quote from the research from Federal University, "This level is computationally much less demanding than GIAO-B3LYP/cc-pVDZ//B3LYP/cc-pVDZ and GIAO-B3PW91/cc-pVDZ//B3PW91/cc-pVDZ, recently published for our research group. Despite the calculation approximations the chemical shifts calculated at the B3LYP/DGDZVP//B3LYP/DGDZVP using a simple relationship ( delta(scalc) = 1.05. delta(calc) 1.22, where delta(calc) and delta(scalc) are the calculated and the linearly scaled values of the C-13 chemical shifts, respectively) were able to yield MAD and RMS errors as small as those obtained with other GIAO-HDFT (B3LYP, OPBE, B3PW91) with bigger basis sets, such as 6-311 +G(2d,p) and cc-pVDZ and cc-pVTZ. Its high cost-effectiveness ratio scaling factor, as well as its successful applicability to practical problem, was confirmed."
According to the news editors, the research concluded: "MPW1PW91/6-31G(d)//MPW1PW91/6-31G(d) linear regression obtained by using the experimental and the calculated data, is a very attractive tool as an alternative to more computationally demanding approaches, which are usually applied in order to achieve C-13 NMR chemical shift calculations."
For more information on this research see: High Cost-Effectiveness Ratio: GIAO-MPW1PW91/6-31G(d)//MPW1PW91/6-31G(d) Scaling Factor for C-13 Nuclear Magnetic Resonance Chemical Shifts Calculation. Journal of Computational and Theoretical Nanoscience, 2014;11(1):219-225. Journal of Computational and Theoretical Nanoscience can be contacted at: Amer Scientific Publishers, 26650 The Old Rd, Ste 208, Valencia, CA 91381-0751, USA. (American Scientific Publishers - www.aspbs.com/)
The news editors report that additional information may be obtained by contacting F.L.P. Costa, Federal University of Rio de Janeiro, Nucleo Pesquisas Prod Nat, Center Ciancias Saude, BR-21941590 Rio De Janeiro, RJ, Brazil. Additional authors for this research include A.C.F. de Albuquerque, R.M. Borges, F.M. dos Santos and M.B. de Amorim (see also Nanoscience).
Keywords for this news article include: Brazil, Nanoscience, South America, Rio de Janeiro, Clinical Trials and Studies
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