263 citations · 263 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2026
ThermoLIB -- A Python Library for Constructing and Post-Processing Free Energy Surfaces to Extract Thermodynamic and Kinetic Properties
Massimo Bocus, Louis Vanduyfhuys
ThermoLIB is Python/Cython library designed to be used as a post-processing tool for constructing free energy surfaces from the output of molecular simulations, transforming them b…
physics.chem-ph2016★ 263 cited
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh +4
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) met…