A joint experimental and computational study on a series of four 尾-carboxy-corroles, both in free-base and in copper complexes form, is presented. The mai... P Salvatori,A Amat,M Pastore,... - 《Computational & Theoretical Chemistry》 被引量: 22发表: 2014年 A DFT/TDDFT study on the...
This bibliometric study aims to analyze the publications in which density functional theory (DFT) plays a major role. The bibliometric analysis is performed on the full publication volume of 114,138 publications as well as sub-sets defined in terms of si
The tautomeric structure (enolimines/thiol and ketoenamines/thione form) of 2HPhAZ and 2MPhAZ. Full size image Understanding the relative stabilities of tautomeric forms and their mutual conversion is a crucial topic from the standpoint of structural chemistry. Oda et al.4 demonstrated that spectros...
Design-For-TestTechnology, Circuit, Scan Density Function TheoryMedical, Chemistry, Science Deploymejt for TrainingMilitary, Army, Force Department for TransportTechnology, Education, Safety, Transportation Diploma In Footwear TechnologyTechnology, Design, Institute Damages for TrespassArmy, Force, Marine Dunk...
Sign in to download full-size image Figure 11.20. Left: execution times for the fft and the dft functions, in logarithmic scale, used in computing the DFT of sequences of ones of increasing length N = 256 to 4096 (corresponding to n = 8,⋯12). The CPU time for the FFT ...
Full size table The main vision of the current research is to determine the inhibitory effect of fruit extract ofTerminalia bellerica. This extract can be used as a pickling agent to reduce the corrosion of steel in industries where acid corrosion occurs.Terminalia bellericaalso known as baheda ...
kcal/mol. Our results also show that the product is in a racemic form, which keeps consistent with the experimental results.doi:10.1002/aoc.6549Lin ZhengDepartment of Chemistry, Innovative Drug Research Center Shanghai University Shanghai ChinaZhengwei Yan...
Check access to the full text by signing in through your organization. Access through your organization Section snippets Computational studies All the theoretical calculations were carried out using Gaussian 09 sets of codes [35]. The B3LYP technique was used to compute the excitation energies and...
Full size image Theoretical calculations on Infrared and Raman spectroscopy In experiments, infrared and Raman spectroscopy can be useful in guiding the determination of cluster structures. The strongest IR and Raman peaks for each cluster are marked with specific labels in Figs. 5 and 6, which dis...
Comparison of the chiral ligands 1a and 1b in ee, yield and reaction time. Full size image According to literature49,56,57,58,59,60,61,62,63,64,65, the proposed reaction mechanism take places by complexation of the (S,aS,S)-biphenyl BOX ligand 1a with Cu (I) to form the chiral ...