Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

The main repository of Open Quantum Platform (OpenQP)

Real-time TDDFT for Quantum-Espresso

Time Dependent DFT in Tamm-Dancoff Approximation

Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF

Chebyshev propagator for RT-TDDFT module in NWChem

Render Gaussian cube files using Blender and Python

creating summaries from excited state calculations from different QC software

Correlation Integral

Official repository of the QuantumLaP MSCA H2020 project

Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

Speculate is an open-source Python platform optimizing computational chemistry. It bridges experimental and theoretical work with seamless tool integration, automated setups, and advanced analytics. From deriving kinetic models to refining simulations, Speculate empowers chemists to focus on discovery with precision and efficiency.