Density functional theory treatment

Density functional theory embedding with the orthogonality constrained basis set expansion procedure

228. T. Culpitt, K. R. Brorsen, and S. Hammes-Schiffer, “Density functional theory embedding with the orthogonality constrained basis set expansion procedure,” J. Chem. Phys. 146, 211101 (2017).

Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated?

227. K. R. Brorsen, Y. Yang, M. V. Pak, and S. Hammes-Schiffer, “Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated?” J. Phys. Chem. Lett. 8, 2076-2081 (2017).

Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach

96. M. V. Pak, A. Chakraborty, and S. Hammes-Schiffer, “Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach,” J. Phys. Chem. A 111, 4522-4526 (2007).