Electronic structure methods based on quantum mechanics (QM) are widely employed in the
computational predictions of the molecular properties and optoelectronic properties of …

Density functional theory calculations are combined with machine learning to investigate the
coverage‐dependent charge transfer at the tetracyanoethylene/Cu (111) hybrid …

Large-scale organic electronics manufacturing requires solution processing. For small-
molecule organic semiconductors, solution processing results in crystalline domains with …

Here, charge‐storage nonvolatile organic field‐effect transistor (OFET) memory devices
based on interfacial self‐assembled molecules are proposed. The functional molecules …

Understanding and controlling the growth of organic crystals deposited from the vapor
phase is important for fundamental materials science and necessary for applications in …

Surfaces modified with a functional molecular monolayer are essential for the fabrication of
nano-scale electronics or machines with novel physical, chemical, and/or biological …

Organic thin film transistors (OTFTs) are multilayer field-effect transistors that employ an
organic conjugated material as semiconductor. Several experimental groups have recently …

Although the force field (FF)-based molecular dynamics (MD) simulation has been widely
applied to rationalise the experimental observations and measurements in chemistry …

Here, we examine the conductance changes associated with the change in spin state in a
variety of different structures, using the example of the spin crossover complex [Fe (H2B (pz) …

Reorientation of pentacene molecules from the flat-lying manner to the standing one which
occurs at the early stage of thin film growth by physical vapor deposition was investigated by …