Electronic Structure of the Low-Lying States of the Triatomic MoS Molecule: The Building Block of 2D MoS.

Molybdenum disulfide (MoS ) is the building component of 1D-monolayer, 2D-layered nanosheets and nanotubes having many applications in industry, and it is detected in various molecular systems observed in nature. Here, the electronic structure and the chemical bonding of sixteen low-lying states of the triatomic MoS molecule are investigated, while the connection of the chemical bonding of the isolated MoS molecule to the relevant 2D-MoS , is emphasized. The MoS molecule is studied via DFT and multireference methodologies, i.

Review on the QM/MM Methodologies and Their Application to Metalloproteins.

The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was introduced in 1976, while the extensive acceptance of this methodology started in the 1990s. The combination of QM/MM approach with molecular dynamics (MD) simulation, otherwise known as the QM/MM/MD approach, is a powerful and promising tool for the investigation of chemical reactions' mechanism of complex molecular systems, drug delivery, properties of molecular devices, organic electronics, etc. In the present review, the main methodologies in the multiscaling approaches, i.