Journal•ISSN: 1000-6818
Acta Physico-chimica Sinica
Peking University Press
About: Acta Physico-chimica Sinica is an academic journal. The journal publishes majorly in the area(s): Catalysis & Adsorption. It has an ISSN identifier of 1000-6818. Over the lifetime, 6553 publications have been published receiving 26133 citations.
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Journal Article•
TL;DR: In this paper, the authors reviewed the conceptual density functional theory (DFT) and some recent developments of Conceptual DFT, including the dual descriptor and steric effect quantification.
Abstract: Conceptual density functional theory(DFT),also called Density Functional Reactivity Theory or Chemical DFT,is the chemical reactivity theory of DFT.Its framework and some recent developments of Conceptual DFT are briefly reviewed in this article.Introduced in more detail are the reactivity indices such as electronegativity,hardness,softness,Fukui function,electrophilicity index,as well as principles derived from them.Two representative recent developments,the dual descriptor and steric effect quantification,are succinctly summarized.A personal prospective on the future of Conceptual DFT is provided at the end.
146 citations
TL;DR: In this article, the basic principles and special characteristics of twelve important computational methods for the determination of atomic charges and compare their pros and cons from various aspects by considering a large number of instances.
Abstract: Atomic charge is one of the simplest and the most intuitive description of charge distribution in chemical systems. It has great significance in theory and in practical applications. In this article we introduce the basic principles and special characteristics of twelve important computational methods for the determination of atomic charges and compare their pros and cons from various aspects by considering a large number of instances. These methods include Mulliken, atomic orbitals in molecules (AOIM), Hirshfeld, atomic dipole moment corrected Hirshfeld population (ADCH), natural population analysis (NPA), Merz-Kollmann (MK), atom in molecules (AIM), Merck molecular force field 94 (MMFF94), AM1-BCC, Gasteiger, charge model 2 (CM2), and charge equilibration (QEq). Finally some general suggestions on how to choose a proper method for practical applications are given.
139 citations