Conceptual Density Functional Theory and Its Application in the Chemical Domain

Par : Nazmul Islam, Savas Kaya
Formats :
Grand Format
154,50 €
  • Nombre de pages403
  • FormatGrand Format
  • PrésentationRelié
  • Poids0.93 kg
  • Dimensions16,2 cm × 23,8 cm × 3,3 cm
  • ISBN978-1-77188-665-9
  • EAN9781771886659
  • Date de parution01/01/2018
  • ÉditeurApple Academic Press

Résumé

In this book, developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained.
In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology.

A propos de Nazmul Islam

Nazmul Islam, PhD, is a professor in the Department of Basic Sciences and Humanities at Techno Global-Balurghat (now Techno India-Balurghat), Balurghat, D. Dinajpur, India. He has published more than 60 research papers in several prestigious peer-reviewed journals and has written many book chapters and research books. In addition, he is the editor-in-chief of The SciTech, Journal of Science and Technology ; The SciTech, International Journal of Engineering Sciences ; and the Signpost Open Access Journal of Theoretical Sciences.
Savas Kaya, PhD, is a lecturer at the Imranli Vocational School, Cumhuriyet University, Sivas, Turkey. His research is mainly focused on density functional theory, theoretical chemistry, and physical inorganic chemistry. He has authored many theoretical papers related to quantum chemical parameters, corrosion science, and chemical equalization principles.
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