Literature DB >> 17199334

Analogies and differences between two ways to evaluate the global hardness.

Miquel Torrent-Sucarrat1, Paul Geerlings.   

Abstract

The weight of the energetic components (electronic kinetic, electron-nucleus and electron-electron Coulombic, and correlation energies) of the ionization potential, electron affinity, chemical potential, and global hardness is evaluated and contrasted with the energetic components of the hardness kernel and the experimental values of these properties for 40 systems. The contrast of the hardness terms obtained from finite difference and hardness kernel gives some insight on the possible implications to differentiate the electronic energy with respect to the number electrons or the electron density.

Entities:  

Year:  2006        PMID: 17199334     DOI: 10.1063/1.2406072

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Accounting for Strong Ligand Sensitivity in Pd-Catalyzed α-Arylation of Enolates from Ketones, Esters, and Nitroalkanes.

Authors:  Sergei Tcyrulnikov; Marisa C Kozlowski
Journal:  J Org Chem       Date:  2020-02-12       Impact factor: 4.354

2.  Systematic Data-Driven Modeling of Bimetallic Catalyst Performance for the Hydrogenation of 5-Ethoxymethylfurfural with Variable Selection and Regularization.

Authors:  Pekka Uusitalo; Aki Sorsa; Fernando Russo Abegão; Markku Ohenoja; Mika Ruusunen
Journal:  Ind Eng Chem Res       Date:  2022-03-31       Impact factor: 4.326

  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.