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Chapter and Conference Paper
General Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors
Preceded by our previous papers on linear-expansion shooting (LIST) [Y. A. Wang, C. Y. Yam, Y. K. Chen, and G. H. Chen, J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3...
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Article
Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway
Syn and anti dihydropyrene (DHP) are excellent thermochromes, and therefore extensively studied for their thermochromic and photochromic properties, respectively. However, they suffer from thermal decomposition d...
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Article
Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes
The elimination of superoxide anion free radical O 2 ·− by the complexes of quercetin and physiological metal ions has been investigated theoretically. It turn...
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Chapter and Conference Paper
Functional Derivatives and Differentiability in Density-Functional Theory
Based on Lindgren and Salomonson’s analysis on Fréchet differentiability [Phys Rev A 67:056501 (2003)], we showed a specific variational path along which the Fréchet derivative of the Levy-Lieb functional does...
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Chapter and Conference Paper
Effective Bond-Strength Indicators
To save time and computer resources, we made an attempt to design reasonable yet simple s to identify weak chemical bonds, instead of performing numerous, tedious calculations of individual bond dissociation ...
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Chapter and Conference Paper
Population Analyses Based on Ionic Partition of Overlap Distributions
Borrowing ideas from Hess’s law in thermodynamics and the holographic electron density theorem, we have proposed two novel population analyses based on ionic partition of overlap distributions (IPOD). The IPOD...
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Chapter
Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes
After we thoroughly surveyed first-principles theoretical methods commonly employed in the studies of carbon nanotubes, we highlighted the performance of such ab inito methods on the electronic properties and rea...
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Chapter
Orbital-Free Kinetic-Energy Density Functional Theory
In the beginning of quantum mechanical Density-Functional Theory (DFT), there was the Thomas-Fermi (TF) model, which uses the electron density p(r) (a function of only 3 coordinates) as the only physical varia...
