Over Chemical Concepts from Theory and Computation (CCTC 2018)

Chemical Concepts from Theory and Computation (CCTC 2018)

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 chemical concepts such as electronegativity, hardness, softness, Fukui function, electrophilicity, dual descriptor, etc. is 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 such efforts in a more broadly-defined sense and to remember Professor Robert G. Parr, who passed away on March 27, 2017, 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.

More information can be found on the website.

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