Kiet A. Nguyen

TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.

TL;DR: In this paper, a density functional theory (DFT) electronic structure calculations were carried out to predict the structures and ground-state spectra for zinc complexes of porphyrin, tetraazaporphyrin (ZnTAP), tetrabenzo annulations, and phthalocyanine.

TL;DR: In this article, a joint computational and experimental study for a series of annulated metalloporphyrins was performed to establish structure-property relationships, and the effects of substitution by meso-tetraphenylation, tetrabenzo and tetranaphtho annulation, and effects of changing the central metal from zinc (Zn) to palladium (Pd).

TL;DR: In this paper, a dual-level approach is proposed to represent potential energy surfaces in which a very small number of high-level electronic structure calculations are combined with a lower-level global surface, e.g., one defined implicitly by neglect-of-diatomic-differential-overlap calculations with specific reaction parameters, to generate the potential at any geometry where it may be needed.

TL;DR: In this paper, a combination of Monte Carlo search, local optimization, and density functional theory (DFT) was used to identify the magic size (MS, ΔEn > 0) quantum dots.