Publications (22)
Nonlinear screening of charges induced in graphene by metal contacts
P. A. Khomyakov, A. A. Starikov, G. Brocks +1
Electronic structure and optical properties of lightweight metal hydrides
M. J. van Setten, V. A. Popa, G. A. de Wijs +1
The difference between Si and Ge(001) surfaces in the initial stages of growth
G. Brocks, J. H. Snoeijer, P. J. Kelly +2
A first-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces
M. Farmanbar, G. Brocks
A model for the formation energies of alanates and boranates
M. J. van Setten, G. A. de Wijs, G. Brocks
Ab-initio prediction of the electronic and optical excitations in polythiophene: isolated chains versus bulk polymer
J. -W. van der Horst, P. A. Bobbert, P. H. L. de Jong +3
Graphite and graphene as perfect spin filters
V. M. Karpan, G. Giovannetti, P. A. Khomyakov +6
Conductance calculations for quantum wires and interfaces: mode matching and Green functions
P. A. Khomyakov, G. Brocks, V. Karpan +2
Doping graphene with metal contacts
G. Giovannetti, P. A. Khomyakov, G. Brocks +3
First-principles study of the optical properties of MgxTi(1-x)H2
M. J. van Setten, S. Er, G. Brocks +2
Surface Dipoles and Work Functions of Alkylthiolates and Fluorinated Alkylthiolates on Au(111)
P. C. Rusu, G. Brocks
First-principles study of the interaction and charge transfer between graphene and metals
P. A. Khomyakov, G. Giovannetti, P. C. Rusu +3
Ohmic contacts to 2D semiconductors through van der Waals bonding
M. Farmanbar, G. Brocks
Li intercalation in graphite: a van der Waals density-functional study
E. Hazrati, G. A. de Wijs, G. Brocks
Ab initio study of magnesium alanate, Mg(AlH4)2
M. J. van Setten, G. A. de Wijs, V. A. Popa +1
Evidence for the formation of a Mott state in potassium-intercalated pentacene
M. F. Craciun, G. Giovannetti, S. Rogge +3
Band gaps in pseudopotential self-consistent GW calculations
V. A. Popa, G. Brocks, P. J. Kelly
Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene
V. M. Karpan, P. A. Khomyakov, A. A. Starikov +6
Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening
J. -W. van der Horst, P. A. Bobbert, M. A. J. Michels +2
Ab initio study on the effects of transition metal doping of Mg2NiH4
M. J. van Setten, G. A. de Wijs, G. Brocks
A first-principles study of the electronic structure and stability of Be(BH4)2
M. J. van Setten, G. A. de Wijs, G. Brocks
CaB_6: a new semiconducting material for spin electronics
H. J. Tromp, P. van Gelderen, P. J. Kelly +2