Construction of full-atomistic polymer amorphous structures using reverse-mapping from Kremer-Grest models.

We propose a method to build full-atomistic (FA) amorphous polymer structures using reverse-mapping from coarse-grained (CG) models. In this method, three models with different resolutions are utilized, namely the CG1, CG2, and FA models. It is assumed that the CG1 model is more abstract than the CG2 model.

An excited state paired interacting orbital method.

A new method for analyzing and visualizing the molecular excited states, named "excited state paired interacting orbital (EPIO)," is proposed. The method is based both on the paired interacting orbital (PIO) proposed by Fujimoto and Fukui [J. Chem.

Exciton recurrence motion in aggregate systems in the presence of quantized optical fields.

The exciton dynamics of model aggregate systems, dimer, trimer, and pentamer, composed of two-state monomers is computationally investigated in the presence of three types of quantized optical fields, i.e., coherent, amplitude-squeezed, and phase-squeezed fields, in comparison with the case of classical laser fields.