密度泛函理论中的化学概念特刊

密度泛函理论中的化学概念

 

特刊投稿截止日期: 31 August 2017

客座编辑:
Shubin Liu, Professor (刘述斌教授)
Research Computing Center
University of North Carolina
Chapel Hill, NC 27599-3420, USA

特刊介绍
    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.

投稿
        请于2017年8月31日前,在物理化学学报网站(http://www.whxb.pku.edu.cn/journalx_wlhx/authorLogOn.action)在线投稿。文章接受后即予以出版,并在此特刊网页集中列出。文章类型可以是通讯、展望、专论、综述、论文中的任一种,可以用中文或英文撰写。
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