Fine-Tuning of Nonlinear Optical Contrasts of Hexaphyrin-Based Molecular Switches Using Inverse Design.

In the search for new nonlinear optical (NLO) switching devices, expanded porphyrins have emerged as ideal candidates thanks to their tunable chemical and photophysical properties. Introducing -substituents to these macrocycles is a successful strategy to enhance the NLO contrasts. Despite its potential, the influence of -substitution on their structural and geometrical properties has been scarcely investigated.

Acceleration of Inverse Molecular Design by Using Predictive Techniques.

This study addresses one of the most important drawbacks inherently related to molecular searches in chemical compound space by greedy algorithms such as Best First Search and Genetic Algorithm, i.e., the large computational cost required to optimize one or more quantum-chemical properties.

Tuning the HOMO-LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design.

Functionalized diamondoids show great potential as building blocks for various new optoelectronic applications. However, until now, only simple mono and double substitutions were investigated. In this work, we considered up to 10 and 6 sites for functionalization of the two smallest diamondoids, adamantane and diamantane, respectively, in search for diamondoid derivatives with a minimal and maximal HOMO-LUMO energy gap.

Particle on a boron disk: ring currents and disk aromaticity in B20(2-).

The B20(2-) cluster is predicted to exhibit a planar sheet-like structure with a circular circumference. Orbital plots and energy correlations demonstrate the close correspondence between the electronic structure of B20(2-) and the Bessel functions describing the waves of a quantum mechanical particle confined to a disk. The π-band of B20(2-), and its B19(-) congener, contains 12 π-electrons, forming a (1σ)(2)(1π)(4)(1δ)(4)(2σ)(2) configuration, which corresponds to a "disk aromaticity" electron count.