ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD. TIAN LU,FEIWU CHEN. Journal of Theoretical and Computational Chemistry . 2012Lu, T.; Chen, F. W. J. Theor. Comp. Chem. 2012, 11 , 163. doi: 10.1142/S0219633612500113Lu, T.; Chen, F. W. Atomic dipole moment corrected ...
It is found that the atomic dipole moment-corrected Hirshfeld population (ADCH) charge distributions on the two Nb atoms not only depend on the electronegativities of Si and Nb atoms but also relate with the structural evolution of ... SJ Lu,HG Xu,XL Xu,... - 《Journal of Physical Che...
Specifically, EEM parameters based on MPA, NPA and AIM charges are very high quality, and EEM parameters based on Hirshfeld charges are still acceptable. EEM parameters based on MK and CHELPG charges are very low quality, which is in agreement with published data [2, 58]. Both theory ...
These results are further rationalized by theoretical investigations, namely the adsorption free energy, electrostatic potential energy surface (EPS), total atomic dipole moment corrected Hirshfeld (ADCH) charge along with the HOMO-LUMO topology modelled by DFT calculation. By introducing concepts that ...
atomic dipole momentsFukui functionsatoms in moleculesIn the Hirshfeld partitioning of the electron density, the molecular electron density is decomposed in atomic contributions, proportional to the weight of the isolated atom density in the promolecule density, constructed by superimposing the isolated ...
(AOIM),Hirshfeld,atomic dipole moment corrected Hirshfeld population (ADCH),natural population analysis (NPA),Merz-Kollmann (MK),atom in molecules (AIM),Merck molecular force field 94 (MMFF94),AM1-BCC,Gasteiger,charge model 2 (CM2),and charge equilibration (QEq).Finally some general ...