This repository contains a selection of useful computational and theoretical references as well as presentations by group members.
- What Do the Kohn−Sham Orbitals and Eigenvalues Mean?. R. Stowasserand R. Hoffmann, J. Am. Chem. Soc. 1999, 121, 3414.
- Insights into Current Limitations of Density Functional Theory. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. T. Science 2008, 321, 792.
- Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. N. Mardirossian and M. Head-Gordon, Mol. Phys., 2017, 115, 2315.
- Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange. Chem. Phys. 2009, 356, 98.
- Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functions.
- Atomic orbital basis sets. WIREs Comput. Mol. Sci., 2013, 3, 273.
- A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User. Aust. J. Chem. 2019, 72, 563.
- Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. Angew. Chem. Int. Ed. 2022, 61, e202205735.
- Theory of Free Energy and Entropy in Noncovalent Binding. H-X Zhou and M. K. Gilson, Chem. Rev. 2009, 109, 4092.
- Best Practices for Foundations in Molecular Simulations. Living J. Comput. Mol. Sci. 2019, 1 (1).