Codes
Genetic Algorithms
Genetic algorithm to find molecular structures using evolutionary principles, quantum-chemical optimizations (Gaussian, xTB, DFTB+), and structure clustering.
Path Integral Monte Carlo
Implementation of a Path Integral Monte Carlo (PIMC) algorithm using a Markov Chain Monte Carlo method (Metropolis-Hastings) to sample static finite temperature properties of molecules from previously computed Potential Energy Surfaces (PES).
Structure Clustering
Python package to cluster molecular structures into groups of similar ones using a graph-based approach.
ESPECDAS – Electronic Spectroscopy Database for Astrochemical Studies
WORK IN PROGRESS The ESPECDAS database aims to be a comprehensive resource by collecting ab initio calculated transitions using Multireference Configuration Interaction (MRCI) for small molecules relevant to the astrochemical space.
AWATAR
From our collaborators (Beyer group):
AWATAR performs RRKM and AWATAR calculations for unimolecular reactions in the gas phase. Master equation modeling can be applied to raditive processes. A tutorial review is currently under review at PCCP.