Quantum Chemistry
For all the usefulness of simulations, typically their force fields know nothing about covalent bond making or breaking, which means that they can’t be used to study chemical reactions, molecular orbitals or even the vibrational motions of molecules. Instead, a more chemically intelligent approach is required, and this is provided by the electronic structure methods of quantum chemistry. Such approaches are known as “first principles,” due to their sound basis in atomic and molecular quantum mechanics.
The most foundational such method historically has been Hartree-Fock self-consistent field theory (HF). However, in this century, Density Functional Theory (DFT) has become a much more widely known and used alternative, largely because it generally gives a more accurate result at a lesser cost.
We use quantum chemical methods such as HF and DFT for a variety of applications, including the energetics of chemical reactions, development of force fields, physics-based calculation of solubility and the prediction of crystal structures. While our group are very much users rather than developers of quantum chemical methods, we appreciate their central role in computational chemistry.
Some of our recent Publications in Quantum Chemistry
Shrimpton-Phoenix, E., Mitchell, J. B. O. & Bühl, M., Computational insights into the catalytic mechanism of is-PETase: an enzyme capable of degrading poly(ethylene) terephthalate, Chemistry – A European Journal. 28, (70) , e202201728 (2022) https://doi.org/10.1002/chem.202201728
Fowles, D. J., Palmer, D. S., Guo, R., Price, S. L. & Mitchell, J. B. O., Toward physics-based solubility computation for pharmaceuticals to rival informatics, J. Chem. Theor. Comput., 17, (6) 3700-3709 (2021) https://doi.org/10.1021/acs.jctc.1c00130