C++ Library for Electrostatics

Software to Assess Association Free Energies via Direct Estimative of Partition Functions

Detecting intermolecular pi-pi interactions and calculating geometric descriptors

Library for Electrolyte Solutions and Electrostatic Interactions

Code for the analysis of intermolecular interactions based on CSD structural data

Osmotic second virial coefficient (𝐵₂) and dissociation constant (𝐾𝑑) for two rigid macromolecules

This is a project that I do for the computational chemistry group of the HIMS at the UvA. It's working title is: Finding and quantifying the directionality of intermolecular interactions.

Web UI for Duello - compute osmotic second virial coefficients in the browser