Fast and Accurate Computational Thermochemistry Simulations (FACTS)


Main funder

Funder's project number: 324680


Funds granted by main funder (€)

505 630,00


Funding program

Academy Project, AoF (Academy of Finland)


Project timetable

Project start date: 01/09/2019

Project end date: 31/08/2023


Summary

Thermochemistry is the study of energy changes accompanying chemical reactions and physical transformations. A central concept in thermochemistry is the standard enthalpy (heat) of formation as it allows standard enthalpies of chemical reactions to be calculated by using Hess's law. Standard enthalpies of formation are typically determined indirectly via combustion (bomb) calorimetry. However, this is in many cases expensive, problematic or simply impossible. Theoretical methods are important alternatives to combustion calorimetry but high accuracy quantum chemical methods are currently limited to molecules with at most few tens of atoms. This project aims to develop new, fast computational tools for accurate estimation of standard enthalpies of formation of a wide variety molecules, both big and small. The developed methods are based on group additivity approaches, pioneered by Benson, as well as on
composite quantum chemical methods using modern coupled cluster theory.


Principal Investigator


Primary responsible unit


Last updated on 2020-26-06 at 15:08