113 citations · 243 across the 7 of their papers we have counts for
7 papers
QM/MM description of periodic systems
K. Doll, T. Jacob
A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to mod…
On the gradient for metallic systems with a local basis set
K. Doll
The analytical gradient for periodic systems is presented, for the case of metallic systems. The total energy and the free energy are computed on the Hartree-Fock or density functi…
Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
K. Doll, R. Dovesi, R. Orlando
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodi…
CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional
K. Doll
The adsorption of CO on the Pt(111) surface in a root3 x root3 pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A…
Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)(root 3 x root 3)-Cl, and Ni(111)(2 x 2)-K
K. Doll
Nickel bulk, the low index surfaces and the adsorbate systems Ni(111) (root 3 x root3)-Cl, and Ni(111)(2 x 2)-K are studied with gradient corrected density functional calculations.…
Density functional study of the adsorption of K on the Cu(111) surface
K. Doll
The adsorption of potassium on the Cu(111) surface in a 2x2 pattern has been simulated with all-electron full-potential density functional calculations. The top site is found to be…