Chemical hardness and density functional theory

  title={Chemical hardness and density functional theory},
  author={Ralph G. Pearson},
  journal={Journal of Chemical Sciences},
  • R. Pearson
  • Published 1 September 2005
  • Chemistry
  • Journal of Chemical Sciences
The concept of chemical hardness is reviewed from a personal point of view. 
Thermodynamics and cooperativeness of the spin crossover
Spin transition – a passage from the low-spin electronic state to the high-spin one of Fe(III) and Fe(II) complexes is assessed from several points of view: theoretical modelling, magnetic
Electronegativity and chemical hardness of elements under pressure
Significance Over the years, many unusual chemical phenomena have been discovered at high pressures, yet our understanding of them is still very fragmentary. Our paper addresses this from the
Electronic Properties, IR and NMR Spectra of Pentacene and Some of Derivatives
The optimization structure, electronic properties such as ionization potential, electron affinity, electronegativity, hardness, and electrophilic , IR spectra, and NMR spectroscopy are calculated of
DFT Study on the Effect of Aluminum Position in Zn-Exchanged MFI on Methane Activation
The position of aluminum atoms in ion-exchanged zeolites is known to affect the reactivity of active sites. In this work, we used density functional theory (DFT) calculations to systematically quan...
Electrochemical cycling reversibility of LiMoS2 using first-principles calculations
A static computational model based on chemical hardness is proposed for the prediction and modification of the electrochemical cycling reversibility in Li-ion battery electrode materials. As an
Influence of oxygen and titanium substitution on Vanadium nitride nanostructures-ADFT study
The structural stability and electronic properties of Vanadium Nitride, Oxygen substituted Vanadium Nitride and Titanium substituted Vanadium Nitride structures in the form of 2D and 3D structures


Density-functional theory of atoms and molecules
Current studies in density functional theory and density matrix functional theory are reviewed, with special attention to the possible applications within chemistry. Topics discussed include the
Chemical hardness (Weinheim: John Wiley-VCH
  • 1997