24小时热门版块排行榜

返回列表

【有奖交流】积极回复本帖子，参与交流，就有机会分得作者余东海的 82 个金币，回帖就立即获得 1 个金币，每人有 1 次机会

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

余东海

木虫 (小有名气)

应助: 1 (幼儿园)
金币: 7381.9
帖子: 230
在线: 148小时
虫号: 1275670

[交流] International Symposium on Chemical Concepts from Theory and Computation

Name：International Symposium on Chemical Concepts from Theory and Computation
Time：2018年12月8-11日
Address：Fenglin Hotel （枫林宾馆）,43 Fenglin 1st Rd, Yuelu District, Changsha, Hunan, P.R. China
Host Institute：Hunan Normal University （湖南师范大学）
Co-Host Institute：
Hunan University （湖南大学）
Liaoning Normal University（辽宁师范大学）
Key Laboratory of Study and Discovery of Small Targeted Molecules of Hunan Province 小分子靶向药物研究与创制湖南省重点实验室）
Acta Physico-Chimica Sinica《物理化学学报》
Wuhan University（武汉大学）
About the Conference：
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 electron 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. Formulizations of chemical concepts such as electronegativity, hardness, softness, Fukui function, electrophilicity, dual descriptor, etc. are a few well-known examples of chemical concepts from DFT. More recent developments have also been available along this and other directions in the literature.
To promote these efforts in a more broadly-defined sense and to remember Professor Robert G. Parr, who passed away last year, this international symposium is organized in his honor. We invited over 40 national and international experts to talk about the current status of their research and look forward to a number of possible future directions on this subject.
Shubin Liu, Ph.D.
CCTC2018 Organizer
University of North Carolina at Chapel Hill, USA
Hunan Normal University, P.R. China

回复此楼