E.B. Lombardi, A. Mainwood, Li and Na in diamond: a comparison of DFT models, Phys. B Condens. Matter 401-402 (2007) 57-61, http://dx.doi.org/10.1016/j. physb.2007.08.113.Lombardi E B,Mainwood A.Li and Na in Diamond:A Comparison of DFT Dodels[J].Physica B:Condensed ...
Rayne S, Forest K (2011) A comparison of density functional theory (DFT) methods for estimating the singlet–triplet (S 0 –T 1 ) excitation energies of benzene and polyacenes. Comput Theor Chem 976:105–112. : 10.1016/j.comptc.2011.08.010...
molecular electrostatic potential surfaces, and nonlinear optical properties of flufenpyr (CHClFNO) and amipizone (CHClNO) compounds that have many biological activities have been calculated using the DFT/B3LYP, B3PW91, and HSEH1PBE methods with the 6-311G(d,p) basis set in the ground state...
Preliminary findings confirmed a close relationship between replica tape and stylus roughness methods just as ISO concluded. When results are published, industry professionals will have access to reliable correlation data. That leaves only the depth micrometer method without a comparison study. To provide...
Comparison of various density functional methods for distinguishing stereoisomers based on computed 1H or 13C NMR chemical shifts using diastereomeric penam ß-lactams as a test set. Magn. Reson. Chem. 45, 819–829 (2007). Article CAS Google Scholar Brown, S.G., Jansma, M.J. & Hoye,...
Usually, a uni-electrode dielectric coating, mainly thermionic emissions, increases the electron temperatures in comparison to uncoated electrodes [104]. Figure 3. Different modeling approaches for modeling of plasma reactors (based on [130]). Graph results show the simulated behavior of NTP DBD ...
C44is much lower thanC11andC33. This predicts that Mo5PB2can be more easily deformed by a shear in comparison to a unidirectional stress along any of the three principal crystallographic directions. The elastic constantC66is related to the resistance to shear of the (1 0 0) plane in the[...
Comparison of Fig. 5a with Fig. 3a and the heatmap in Fig. 5c with that in Fig. 3d shows that training the train_0500 dataset with approximate force information results in quantitatively similar error distributions as training on the energies in the four-times larger train_2000 dataset. Hence...
Li et al., “Text Enhancement in Digital Video Using Multiple Frame Integration,” Proceedings of the Seventh ACM International Conference on Multimedia (Part 1), Oct. 1999, pp. 19-22. Lohn, J.D. et al., “A Comparison Of Dynamic Fitness Schedules For Evolutionary Design Of Amplifiers,”...
Comparison of chemical descriptors from DFT DFT is the highest level of theory considered in this work. Therefore, the performance of the exchange–correlation functionals are discussed first with an aim to use them as benchmarks for the low-level methods. We first compare the performance of tot...