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Thesis and book chapters:
Structure and transport in nano-scale contacts,
K. S. Thygesen
PhD thesis, march 2005.
Correlated Electron
Transport in Molecular Junctions,
K. S. Thygesen and A. Rubio
The Oxford Handbook of Nanoscience and Technology, Oxford University
Press (2009).
Publications:
31)
Benchmarking GW against exact diagonalization for semiempirical models
K. Kaasbjerg and K. S. Thygesen
Phys. Rev. B 81, 085102 (2010)
30)
Fully self-consistent GW calculations for molecules
C. Rostgaard, K. W. Jacobsen, and K. S. Thygesen
Phys. Rev. B 81, 085103 (2010)
29)
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
J. M. Garcia-Lastra, C. Rostgaard, A. Rubio, and K. S. Thygesen
Phys. Rev. B 80, 245427 (2009)
28)
Localized atomic basis set in the projector augmented wave method
A. H. Larsen, M. Vanin, J. J. Mortensen, K. S. Thygesen, and K. W. Jacobsen
Phys. Rev. B 80, 195112 (2009)
27)
Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment
G. Peng, M. Strange, K. S. Thygesen, and M. Mavrikakis
J. Phys. Chem. C 113, 20967 (2009)
26)
Inelastic scattering in metal-H2-metal junctions
I. S. Kristensen, M. Paulsson, K. S. Thygesen, and K. W. Jacobsen
Phys. Rev. B 79, 235411 (2009)
25)
Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach
J. Gavnholt, A. Rubio, T. Olsen, K. S. Thygesen, and J. Schiotz
Phys. Rev. B 79, 195405 (2009)
24)
Influence of O2 and N2 on the conductivity of carbon nanotube networks
D. J. Mowbray, C. Morgan, and K. S. Thygesen
Phys. Rev. B 79, 195431 (2009)
23)
Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping
D. J. Mowbray, J. I. Martinez, J. M. Garcia
Lastra, K. S. Thygesen, and K. W. Jacobsen
J. Phys. Chem. C 113, 12301 (2009)
22)
Renormalization of Molecular Quasiparticle Levels at Metal-Molecule
Interfaces: Trends Across Binding Regimes
K. S. Thygesen and A. Rubio
Phys. Rev. Lett. 102, 046802 (2009)
21)
Quantum conductance of 4,4-bipyridine molecular junctions: Role of
electrode work function and local d-band
J. M. C. Rauba, M. Strange, and K. S. Thygesen
Phys. Rev. B 87, 165116 (2008)
20)
Comparative study of anchoring groups for molecular electronics:
Structure and conductance of Au-S-Au and Au-NH2-Au junctions
I. S. Kristensen, D. J. Mowbray, K. S. Thygesen, and K. W. Jacobsen
J. Phys.: Condens. Matter 20, 374101 (2008)
19)
Conductance of Sidewall-Functionalized Carbon Nanotubes: Universal Dependence on Adsorption Sites
J. M. Garcia-Lastra, K. S. Thygesen, M. Strange, and
A. Rubio
Phys. Rev. Lett. 101, 236806 (2008)
18) Anomalous
conductance oscillations and half-metallicity of atomic Ag-O chains
M. Strange, K. S. Thygesen, J. P. Sethna, and
K. W. Jacobsen
Phys. Rev. Lett. 101, 096804 (2008)
17) Impact of
exchange-correlation effects on the IV characteristics of a molecular junction
K. S. Thygesen
Phys. Rev. Lett. 100, 166804 (2008)
16) Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
K. S. Thygesen and A. Rubio
Phys. Rev. B 77, 115333 (2008)
15) Influence of functional groups on charge transport in molecular junctions
D. J. Mowbray, G. Jones, and K. S. Thygesen
J. Chem. Phys. 128, 111103 (2008)
14) Benchmark density functional theory calculations for nanoscale conductance
M. Strange, I. S. Kristensen, K. S. Thygesen, and K. W. Jacobsen
J. Chem. Phys. 128, 114714 (2008)
13) Non-equilibrium
GW approach to quantum transport in nano-scale contacts
K. S. Thygesen and A. Rubio
J. Chem. Phys. 126, 091101 (2007)
12) Electron transport through an interacting region: The case of a nonorthogonal basis set
K. S. Thygesen
Phys. Rev. B 73, 035309 (2006)
11) Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations
M. Strange, K. S. Thygesen, and K. W. Jacobsen
Phys. Rev. B 73, 125424 (2006)
10) Partly Occupied Wannier Functions
K. S. Thygesen, L. B. Hansen, and K. W. Jacobsen
Phys. Rev. Lett. 94, 026405 (2005)
9) Conductance Mechanism in a Molecular Hydrogen Contact
K. S. Thygesen and K. W. Jacobsen
Phys. Rev. Lett. 94, 036807 (2005)
8) Stretching dependence of the vibration modes of a single-molecule Pt-H2-Pt bridge
D. Djukic, K. S. Thygesen, C. Untiedt, R. H. M. Smit, K. W. Jacobsen, and J. M. van Ruitenbeek
Phys. Rev. B 71, 161402(R) (2005)
7) An ab initio study of electron transport through nitrobenzene: the influence of leads and contacts
R. Stadler, K. S. Thygesen, and K. W. Jacobsen
Nanotechnology 16, S155 (2005)
6) Interference and k-point sampling in the supercell approach to phase-coherent transport
K. S. Thygesen and K. W. Jacobsen
Phys. Rev. B 72, 033401 (2005)
5)
Molecular transport calculations with Wannier functions
K. S. Thygesen and K. W. Jacobsen
Chemical Physics 319, 111-125 (2005)
4) Partly occupied Wannier functions: Construction and applications
K. S. Thygesen, L. B. Hansen, and K. W. Jacobsen
Phys. Rev. B 72, 125119 (2005)
3) Forces and conductances in a single-molecule bipyridine junction
R. Stadler, K. S. Thygesen, and K. W. Jacobsen
Phys. Rev. B 72, 241401(R) (2005)
2) Four-atom Period in the Conductance of Monatomic Al Wires
K. S. Thygesen and K. W. Jacobsen
Phys. Rev. Lett. 91, 146801 (2003)
1) Conductance calculations with a wavelet basis set
K. S. Thygesen, M. V. Bollinger, and K. W. Jacobsen
Phys. Rev. B 67, 115404 (2003)
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