LEADER 02001nam 2200397 450 001 9910688236603321 005 20230704131006.0 035 $a(CKB)5850000000050275 035 $a(NjHacI)995850000000050275 035 $a(EXLCZ)995850000000050275 100 $a20230704d2022 uy 0 101 0 $aeng 135 $aur||||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aDensity Functional Theory $eRecent Advances, New Perspectives and Applications /$fedited by Daniel Glossman-Mitnik 210 1$aLondon :$cIntechOpen,$d2022. 210 4$dİ2022 215 $a1 online resource (xiii, 330 pages) $cillustrations 311 $a1-83969-847-0 320 $aIncludes bibliographical references. 330 $aDensity Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest. 517 $aDensity Functional Theory 606 $aQuantum chemistry 606 $aDensity functionals 615 0$aQuantum chemistry. 615 0$aDensity functionals. 676 $a541.28 702 $aGlossman-Mitnik$b Daniel 801 0$bNjHacI 801 1$bNjHacl 906 $aBOOK 912 $a9910688236603321 996 $aDensity functional theory$9751930 997 $aUNINA