The dispersion interaction was estimated using the Grimme-D2 [12,13] method. Table 2. Summary of minimum pairwise interaction energies Epairmin and equilibrium pair separation distances rpaireqlbrm between (a) C, (b) O, (c) H, (d) N, and (e) S, and the other elements listed in ...
It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D methods has only a minor impact ... S Grimme,S Ehrlich,L Goerigk - 《Journal of Computational Chemistry》 被引量: 1222发表: 2011年 Palladium Reagents and Catalysts: ...
Note: 1. DFT-D2 is only defined for elements up to Xe. 2. B97-D is an exchange-correlation functional that automatically employs the DFT-D2 dispersion correction when used via METHOD = B97-D.An alternative to Grimme’s DFT-D2 is the empirical dispersion correction of Chai and Head-...
The DFT-D2 method proposed by Grimme is adopted to understand Van der Waals forces and Longrange interactions Optimized structures of gas molecules and initial XP (X=In, Ga) monolayers Taking the dissolved gases CH4, C2H4 and C2H2 in the transformer oil as target gases, the optimized ...
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. The Journal of Chemical Physics 2010, 132, 154104. Grimme, S. Semiempirical GGA-type density functional construc...
Adsorption is the most effective method for the removal of these p ollutants14,15. Paracetamol (N-(4-hydroxyphenyl)acetamide), commonly recognized as acetaminophen, is the most exten- sively used antipyretic and analgesic throughout the globe. It has been detected in drinking water, ...
The functional uses the Grimme's D2 dispersion model, present high accuracy, excellent description for interaction processes due to the dispersion effect [35,36]. The 6-31+G(d,p) basis set [37,38] for C, H, and O and the LANL2DZ basis set with an effective potential [39] for Bi...
In order to ensure high quality calculations, the long-range interactions of gas-substrate were treated by DFT-D2 method proposed by Grimme[36]. Double numerical plus polarization (DNP) was employed as atomic orbital basis set, moreover, DFT semi-core pseudopotential (DSPP) was chosen to figur...
To this purpose, structural relaxation, Grimme's D2 dispersion, and Hubbard corrections (DFT+ U approach) were considered. A detailed analysis was done for the obtained predictions for the Fe local structure, oxidation state, and Mssbauer quadrupole splitting, including comparisons with available ...
To improve the description of the long-range interaction, we have employed the DFT-D2 [20] method of Grimme as implemented in VASP. In this approach the total energy is calculated as a function of the dispersion coefficient for each atom pair, a global scaling factor that depends only on ...