Special issue for Chemical Concepts from Density Functional Theory
Chemical Concepts from Density Functional Theory
Deadline for Submission: 31 August 2017
Guest Editor Shubin Liu, Professor Research Computing Center
University of North Carolina
Chapel Hill, NC 27599-3420, USA
Special Issue Information Density functional theory (DFT) has been well accepted as the most successful development in theoretical and computational chemistry in last few decades. Nevertheless, for most people, it is only a computational approach. It lacks well behind in offering chemical understanding and conceptualization. A similar situation occurred many years ago in the development of the molecular orbital theory, whose computational methodology matured well ahead of its chemical conceptualization and understanding such as the frontier orbital theory and Woodward–Hoffmann rules.
Using density or its associated quantities to appreciate the molecular structure, bonding, and reactivity can be witnessed by Bader’s Atoms-In-Molecules theory. It is, however, Robert G. Parr of University of North Carolina, USA, who pioneered this field with the establishment of the theoretical framework called Conceptual DFT. Formulization of concepts such as electronegativity, hardness/softness, Fukui function, electrophilicity, and dual descriptor is a few well-known examples of chemical concepts from DFT. More recent developments have also been reported in the literature.
In this special issue, to promote efforts to quantify chemical understanding in terms of DFT, we invite experts from across the world to present their recent results on this topic. This issue is not simply just another occasion to bring together people with the same interest. Rather, it serves as a reminder to our readers—especially students—that newcomers are welcome to contribute and opportunities are abundant.
Submission Manuscripts should be submitted online at
http://www.whxb.pku.edu.cn/journalx_wlhx_en/authorLogOn.action. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles, communications and perspectives are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office (email@example.com) for announcement on this website. Manuscripts written in English or Chinese can be accepted.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere. All manuscripts are refereed through a peer-review process. We do not charge any fees from authors.