Aggregation-induced emission (AIE) compounds display a photophysical phenomenon in
which the aggregate state exhibits stronger emission than the isolated units. The common …

CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …

This paper reports an interpretation of the FTIR and Raman spectra of the HKUST-1 MOF in
light of an ab initio theoretical analysis of the vibrational spectra of the framework. Several …

There is a growing interest in soft-matter sensors at the research and application level.
Colorimetric hydrogel-based sensors can work as smart tools for the fast, simple, and low …

The VN 2− defect in diamond consists of a vacancy surrounded by two substitutional
nitrogen atoms, which lower the local symmetry from T d to C 2v. Calculations of the doublet …

Boron-doped diamond (BDD) has attracted much attention in semi-/superconductor physics
and electrochemistry, where the surface structures and electronic states play crucial roles …

We report calculated energetics (at the GGA, and at the B3LYP, HSE06 hybrid density
functional levels of theory) and electronic properties (B3LYP, HSE06) of Li and N co-doped …

The local geometry, electronic structure, and vibrational features of three vicinal double
interstitial defects in diamond, ICIC, ICIN, and ININ, are investigated and compared with …

EPR data of the positively charged N2 defect (N+ 2) are reported from all-electron
calculations based on the B3LYP hybrid functional using a local (Gaussian type) basis set …

Understanding the properties of lithium vacancy, LiCV, defects in diamond is crucial for
optimizing diamond-based semiconductor performance and unlocking its full potential in …