Fast and Accurate Computational Thermochemistry Simulations (FACTS)
Main funder
Funder's project number: 324680
Funds granted by main funder (€)
- 505 630,00
Funding program
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.
composite quantum chemical methods using modern coupled cluster theory.
Principal Investigator
Primary responsible unit
Internal follow-up group
Related publications and other outputs
- Computational thermochemistry : extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties (2022) Vuori, Hannu T.; et al.; A1; OA
- Extending Benson Group Increment Theory to compounds of phosphorus, silicon, and boron with computational chemistry (2022) Vuori, Hannu; G5; OA; 978-951-39-9242-2
- High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species : Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches (2022) Vuori, Hannu T.; et al.; A1; OA