papers
Publications (24)
cond-mat.mtrl-sci2003
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
cond-mat.mtrl-sci2006
Calculation of the work function with a local basis set
K. Doll
cond-mat.mtrl-sci1999
A density functional study of lithium bulk and surfaces
K. Doll, N. M. Harrison, V. R. Saunders
cond-mat.other2005
Electronic and magnetic properties of a hexanuclear ferric wheel
H. Nieber, K. Doll, G. Zwicknagl
cond-mat.mtrl-sci2009
Electron-phonon interaction and spectral weight transfer in Fe$_{1-x}$Co$_{x}$Si
D. Menzel, P. Popovich, N. N. Kovaleva +3
cond-mat.mtrl-sci2001
Density functional study of the adsorption of K on the Cu(111) surface
K. Doll
cond-mat.mtrl-sci2002
Density functional study of the adsorption of K on the Ag(111) surface
K. Doll
cond-mat.mtrl-sci2008
Structure prediction based on ab initio simulated annealing for boron nitride
K. Doll, J. C. Schoen, M. Jansen
cond-mat.mtrl-sci2008
Electronic structure of GdN, and the influence of exact exchange
K. Doll
cond-mat.mtrl-sci2015
QM/MM description of periodic systems
K. Doll, T. Jacob
cond-mat2003
Weak ferromagnetism with very large canting in a chiral lattice: (pyrimidine)2FeCl2
R. Feyerherm, A. Loose, T. Ishida +7
cond-mat.mtrl-sci1999
Chlorine adsorption on the Cu(111) surface
K. Doll, N. M. Harrison
physics.comp-ph2001
Implementation of analytical Hartree-Fock gradients for periodic systems
K. Doll
cond-mat.mtrl-sci2001
Theoretical study of the chlorine adsorption on the Ag(111) surface
K. Doll, N. M. Harrison
physics.comp-ph2005
Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
K. Doll, R. Dovesi, R. Orlando
cond-mat.mtrl-sci2007
Electronic structure of the molecule based magnet Cu PM(NO3)2 (H2O)2
K. Doll, A. U. B. Wolter, H. -H. Klauss
cond-mat.mtrl-sci2010
Ab initio energy landscape of LiF clusters
K. Doll, J. C. Schoen, M. Jansen
cond-mat.mtrl-sci2004
Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
K. Doll, R. Dovesi, R. Orlando
cond-mat.mtrl-sci2004
CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional
K. Doll
cond-mat.mtrl-sci2007
Global exploration of the energy landscape of solids on the ab initio level
K. Doll, J. C. Schön, M. Jansen
cond-mat2001
Structural and electronic properties of an azamacrocycle, C26H18N6
K. Doll, G. Zwicknagl
cond-mat.mtrl-sci2006
Ab initio correlation approach to a ferric wheel-like molecular cluster
H. Nieber, K. Doll, G. Zwicknagl
cond-mat.mtrl-sci2012
On the gradient for metallic systems with a local basis set
K. Doll
cond-mat.mtrl-sci2000
Analytical Hartree-Fock gradients for periodic systems
K. Doll, V. R. Saunders, N. M. Harrison