Solvatochromism and reversible solvent exchange phenomena in solvatomorphic organic chromophore crystals
Solvatomorphs or solvates are common in pharmaceutical compounds, and
solvatochromism is often reported in solution. The present study reports eight solvates of (Z) …
solvatochromism is often reported in solution. The present study reports eight solvates of (Z) …
A density functional theory and information-theoretic approach study of interaction energy and polarizability for base pairs and peptides
D Zhao, S Liu, D Chen - Pharmaceuticals, 2022 - mdpi.com
Using density functional theory (DFT) and the information-theoretic approach (ITA) quantities
to appreciate the energetics and properties of biopolymers is still an unaccomplished and …
to appreciate the energetics and properties of biopolymers is still an unaccomplished and …
Color Packing Polymorphism in an Organic Chromophore
Optical materials represent a class of exotic materials in optics, lenses, lasers, optic fiber
communication, and optical storage devices, etc. Organic optical materials are excellent …
communication, and optical storage devices, etc. Organic optical materials are excellent …
Structure–Property Relationship in an Organic Semiconductor: Insights from Energy Frameworks, Charge Density Analysis, and Diode Devices
A lightweight organic material, trans-4′-dimethylamino-4-nitro-α-cyanostilbene, exhibits
notable charge carrier mobility (∼ 10–4 cm2 V–1 s–1). The non-centrosymmetric material …
notable charge carrier mobility (∼ 10–4 cm2 V–1 s–1). The non-centrosymmetric material …
Density‐Based Description of Molecular Polarizability for Complex Systems
In this chapter, we have introduced a different approach to polarizability prediction in
complex systems, which does not need solving the laborious coupled‐perturbed Hartree …
complex systems, which does not need solving the laborious coupled‐perturbed Hartree …