The Sampa group at USP's Institute of Physics studies electronic, structural, magnetic, and transport properties in nanostructured materials, focusing on quantum confinement effects in semiconductor nanowires, carbon and BN nanotubes, metallic wires, and chemically absorbed molecules on metallic surfaces, using ab initio calculations based on DFT.

Computational Chemistry Input Generator

Render Gaussian cube files using Blender and Python

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

ORCA .out, GPAW .txt parser

Simulation Package for Ab-initio Real-space Calculations

Optimized geometries of single molecules

A light-weight sTD-DFT library and runner

Software for ORCA DFT Infrared data extraction, spectrum vizualization and csv export

See Documentation below:

GitHub-hosted personal website.

Plots Mößbauer spectra from parameter files or ORCA output files

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

Workflow tools for high-throughput QC calculations

Computational chemistry template-based input generator

《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。

Manipulation of molecules adsorbed on a substrate.