Aromatic molecules can effectively exfoliate graphite into graphene monolayers, and the resulting graphene monolayers sandwiched by the aromatic molecules exhibit a pronounced Raman $G$-band splitting, similar to that observed in single-walled carbon nanotubes. Raman measurements and calculations based on the force-constant model demonstrate that the absorbed aromatic molecules are responsible for the $G$-band splitting by removing the energy degeneracy of in-plane longitudinal and transverse optical phonons at the $\Gamma$ point.

7,7,8,8-Tetracyanoquinodimethane (TCNQ) and F_xTCNQ (x = 1, 2, 4) as acceptors and aromatic hydrocarbons form a variety of compounds in which the degree of charge transfer is tuned by crystal engineering.

Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. Here we demonstrate high-accuracy tuning of poly(2-oxazoline) cloud point via machine learning. With a design space of four repeating units and a range of molecular masses, we achieve an accuracy of 4 °C root mean squared error (RMSE) in a temperature range of 24–90 °C, employing gradient boosting with decision trees. The RMSE is >3x better than linear and polynomial regression. We perform inverse design via particle-swarm optimization, predicting and synthesizing 17 polymers with constrained design at 4 target cloud points from 37 to 80 °C. Our approach challenges the status quo in polymer design with a machine learning algorithm, that is capable of fast and systematic discovery of new polymers.

The fluorination of p-type metal phthalocyanines produces n-type semiconductors, allowing the design of organic electronic circuits that contain inexpensive heterojunctions made from chemically and thermally stable p- and n-type organic semiconductors. For the evaluation of close to intrinsic transport properties, high-quality centimeter-sized single crystals of F₁₆CuPc, F₁₆CoPc and F₁₆ZnPc have been grown. New crystal structures of F₁₆CuPc, F₁₆CoPc and F₁₆ZnPc have been determined. Organic single-crystal field-effect transistors have been fabricated to study the effects of the central metal atom on their charge transport properties. The F₁₆ZnPc has the highest electron mobility (~1.1 cm² V⁻¹ s⁻¹). Theoretical calculations indicate that the crystal structure and electronic structure of the central metal atom determine the transport properties of fluorinated metal phthalocyanines.