Density functional theory can be used to interpret and predict spectroscopic properties of
solid-state materials. The relevant computational solutions are usually available in disparate …

Control and prediction of crystal structures of molecular semiconductors are considered
challenging, yet they are crucial for rational design of superior molecular semiconductors. It …

Powder samples of bulk monoclinic sodium trititanate Na 2 Ti 3 O 7 were prepared carefully
by solid state reaction, and its monoclinic P2 1/m crystal structure and morphology were …

Density functional theory (DFT) computations within the local-density approximation and
generalized gradient approximation in pure form and with dispersion correction (GGA+ D) …

In this study, DFT calculations were employed to assess and contrast the structural,
electronic, and optical characteristics of five alanine crystal forms. The Perdew-Burke …

[1] Benzochalcogenopheno [3, 2-b][1] benzochalcogenophenes (BXBXs) have been the key
π-conjugated core structures in the development of superior organic semiconductors for …

Density functional calculations were performed to study the properties of the three main
glycine solid-state polymorphs α, β, and γ and the glycine dihydrate (GDH) crystal …

The structural, electronic, optical, vibrational and thermodynamic properties of the
anhydrous orthorhombic L-threonine crystals are investigated by ab initio simulation using a …

The chemical imidacloprid belongs to the neonicotinoids insecticide class, widely used for
insect pest control mainly for crop protection. However, imidacloprid is a non-selective …

Metabolites have been developed for crystals with diverse morphologies and functionalities.
These materials are self-assembled into various nanostructures, exhibiting excellent …