DFT Toolbox Python package to process electronic structure calculation data (e.g., continuum solvation free energy) and statistical mechanics data (e.g., NASA polynomials) from Gaussian16, Arkane and ...

The discrete Fourier transform (DFT) is widely used in scientific and engineering computation. This paper proposes a template-based code generation framework named AutoFFT that can automatically ...

Molecular Structure Optimiser A Python-based workflow for converting InChI strings and XYZ files into DFT-optimised 3D molecular structures.

DFT-Based Calculation of the Vibrational Sum Frequency Generation Spectrum of Noncentrosymmetric Domains Interspersed in an Amorphous Matrix ...

Staked intelligent metasurface (SIM) based techniques are developed to perform two-dimensional (2D) direction-of-arrival (DOA) estimation. In contrast to conventional designs, an advanced SIM in front ...