Duarte Group Resources

This repository contains a selection of useful computational and theoretical references as well as presentations by group members.

DFT references

Papers

1. What Do the Kohn−Sham Orbitals and Eigenvalues Mean?. R. Stowasserand R. Hoffmann, J. Am. Chem. Soc. 1999, 121, 3414.
2. Insights into Current Limitations of Density Functional Theory. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. T. Science 2008, 321, 792.
3. 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.
4. 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.
5. Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functions.
6. Atomic orbital basis sets. WIREs Comput. Mol. Sci., 2013, 3, 273.
7. A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User. Aust. J. Chem. 2019, 72, 563.
8. Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. Angew. Chem. Int. Ed. 2022, 61, e202205735.

Other resources

1. The ABC of DFT.
2. Learn Density Functional Theory.

MD references

Papers

1. Theory of Free Energy and Entropy in Noncovalent Binding. H-X Zhou and M. K. Gilson, Chem. Rev. 2009, 109, 4092.
2. Best Practices for Foundations in Molecular Simulations. Living J. Comput. Mol. Sci. 2019, 1 (1).