✦ LIBER ✦

Chemical Hardness in Density Functional Theory

✍ Scribed by Makov, Guy

Book ID: 111868431
Publisher: American Chemical Society
Year: 1995
Tongue: English
Weight: 301 KB
Volume: 99
Category: Article
ISSN: 0022-3654
DOI: 10.1021/j100023a006

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Chemical potential, hardness, hardness a

Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory

✍ De Proft, Frank; Liu, Shubin; Parr, Robert G. 📂 Article 📅 1997 🏛 American Institute of Physics 🌐 English ⚖ 391 KB

Numerical evaluation of the internal orb

Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory

✍ Martin Grigorov; Jacques Weber; Henry Chermette; Jean M. J. Tronchet 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 184 KB 👁 2 views

The purpose of the present work was to develop a method allowing one to extract the information needed for the construction of the internal chemical hardness tensor at the molecular orbital level from standard density functional calculations. This method is based on the Janak theorem and on the exte

Computation of the Hardness and the Prob

Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory

✍ Tozer, David J.; De Proft, Frank 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 74 KB

Ab initio determination of substituent c

Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness

✍ De Proft, F.; Langenaeker, W.; Geerlings, P. 📂 Article 📅 1993 🏛 American Chemical Society 🌐 English ⚖ 751 KB

Chemical hardness and density functional

Chemical hardness and density functional theory

✍ Ralph G. Pearson 📂 Article 📅 2005 🏛 Indian Academy of Sciences,Royal Society of Chemis 🌐 English ⚖ 66 KB

Woodward-Hoffmann rules in density funct

Woodward-Hoffmann rules in density functional theory: Initial hardness response

✍ De Proft, Frank; Ayers, Paul W.; Fias, Stijn; Geerlings, Paul 📂 Article 📅 2006 🏛 American Institute of Physics 🌐 English ⚖ 617 KB