Senior thesis for Physics Bachelor's Degree

DFT using rotating vectors

Computational Materials Enthusiast

Large Discrete / Fast Fourier Transform and Inverse FFT with Excel VBA

A Python module to facilitate high-throughput VASP calculations

GPU accelerated kernel for extended tight-binding

Bash script to parse Gaussian 16 output files. Extracts energies (SCF, TD-DFT, thermochemistry) and HOMO-LUMO orbitals. Processes all .log/.out files in directory, outputs CSV. Easy to use, no dependencies//Script per file output Gaussian 16. Estrae energie e orbitali HOMO-LUMO. Elabora tutti i file .log/.out, crea CSV. Facile uso.

GitHub-hosted personal website.

Ab-initio thermodynamics and Reaction Energy Profiles

Here we provide fCNN, multimodal small drug screening toolkit based on Morgan fingerprints and images of simulated (Docking, DFT) molecules.

Some part of USPEX source code is published here to help users to interface new codes with USPEX, or debug the previous interfaces. Now, It is also possible to add new fitness functions to USPEX. This will allow users to search for any property that they want using evolutionary algorithm USPEX.

scripts for simplifiing the usual work with results of VASP calculations

ORCA .out, GPAW .txt parser and many more

A collection of all my personal Quantum Espresso projects

An open-source code to compute the Resonant Raman spectrum including single, double and defect-induced double resonant Raman, based on first-principles calculation

Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.

a program designed to develop an exchange-correlation (XC) functional in Density Functional Theory (DFT) by assisting in the determination of parameters in the XC functional.

Calculate molecular descriptors to generate dataset