Duarte Group Resources

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

References

DFT

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.

MD

1. Theory of Free Energy and Entropy in Noncovalent Binding. H-X Zhou and M. K. Gilson, Chem. Rev. 2009, 109, 4092.