Unveiling with Density Functional Theory the Optical Property Variations of Three Kinds of Graphene for Acetaminophen Sensor Design.

Understanding the interactions between molecules and sensing elements is crucial to improving sensors. We present one step toward getting closer to the breach between theory and empirical sensor development. Through density functional theory (DFT) calculations, we explored the changes in some optical properties of pristine graphene (G), graphene oxide (GO), and reduced graphene oxide (rGO) interacting with one molecule of acetaminophen (APAP).

Analyzing the Total Attractive Force and Hydrogen Storage on Two-Dimensional MoP2 at Different Temperatures Using a First-Principles Molecular Dynamics Approach.

We performed first-principle molecular dynamics (FPMD) calculations to test the total attraction force on a physisorbed molecule at a given temperature and ambient pressure and applied it to the hydrogen storage on the 2D material MoP2. We considered a pristine material and one with 12.5% of Mo vacancies.

A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk.

We investigated the possible adsorption of each of the main building blocks of spider silk: alanine, glycine, leucine, and proline. This knowledge could help develop new biocompatible materials and favors the creation of new biosensors. We used ab initio density functional theory methods to study the variations in the optical absorption, reflectivity, and band structure of a modified graphene surface interacting with these four molecules.