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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 (2010).

Publications:
88) Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment
C. Jin and K. S. Thygesen
Phys. Rev. B 89, 041102(R) (2014)

87) Cross-conjugation and quantum interference: a general correlation?
H. Valkenier, C. M. Gudon, T. Markussen, K. S. Thygesen, S. J. van der Molen, and J. C. Hummelen
Phys. Chem. Chem. Phys. 16, 653 (2014)

86) How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2
F. Hser, T. Olsen, and K. S. Thygesen
Phys. Rev. B 88, 245309 (2013)

85) Stability and bandgaps of layered perovskites for one- and two-photon water splitting
I. E. Castelli, J. M. Garca-Lastra, F. Hser, K. S. Thygesen, and K. W. Jacobsen
New J. Phys. 15, 105026 (2013)

84) Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations
C. Jin, M. Strange, T. Markussen, G. C. Solomon, and K. S. Thygesen
J. Chem. Phys. 139, 184307 (2013)

83) Plasmons in metallic monolayer and bilayer transition metal dichalchogenides
K. Andersen and Kristian S. Thygesen
Phys. Rev. B 88, 155128 (2013)

82) Beyond the random phase approximation: Improved description of short-range correlations by a renormalized adiabatic local density approximation
T. Olsen and Kristian S. Thygesen
Phys. Rev. B 88, 115131 (2013)

81) Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex
X. Hao, N. Zhu, T. Gscheidtner, E. Jonsson, J. Zhang, K. Moth-Poulsen, H. Wang, K. S. Thygesen, K. W. Jacobsen, J. Ulstrup, and Q. Chi
Nature Communications 4,2121 (2013)

80) Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles
Kristen Kaasbjerg, Kristian S. Thygesen, and Antti-Pekka Jauho
Phys. Rev. B 87, 235312 (2013)

79) Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
Falco Hueser, Thomas Olsen, and Kristian S. Thygesen
Phys. Rev. B 87, 235132 (2013)

78) Visualizing hybridized quantum plasmons in coupled nanowires: From classical to tunneling regime
Kirsten Andersen, Kristian L. Jensen, N. Asger Mortensen, and Kristian S. Thygesen
Phys. Rev. B 87, 235433 (2013)

77) Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene
V. Tripkovic, M. Vanin, M. Karamad, M. E. Bjorketun, K. S. Thygesen, K. W. Jacobsen, and J. Rossmeisl
J. Phys. Chem. C 117, 9187 (2013)

76) DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries
J. M. Garcia-Lastra, J. S. G. Myrdal, R. Christensen, K. S. Thygesen, and T. Vegge
J. Phys. Chem. C 117, 5568 (2013)

75) Carbon nanotubes as heat dissipaters in microelectronics
A. P. Paz, J. M. Garcia-Lastra, T. Markussen, K. S. Thygesen, and A. Rubio
Eur. Phys. J. B 86,234 (2013)

74) Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding
Thomas Olsen and Kristian S. Thygesen
Phys. Rev. B 87, 075111 (2013)

73) Avoiding pitfalls in the modeling of electrochemical interfaces
Mrten E. Bjrketun, ZhenHua Zeng, Rizwan Ahmed, Vladimir Tripkovic, Kristian S. Thygesen, and Jan Rossmeisl
Chem. Phys. Lett. 555, 145 (2013)

72) Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study
J. Yan, K. W. Jacobsen, and K. S. Thygesen
Phys. Rev. B 86, 241404(R) (2012)

71) Spatially resolved quantum plasmon modes in metallic nano-films from first principles
K. Andersen, K. W. Jacobsen, and K. S. Thygesen
Phys. Rev. B 86, 245129 (2012)

70) Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation
T. Olsen and K. S. Thygesen
Phys. Rev. B 86, 081103(R) (2012)

69) New cubic perovskites for one- and two-photon water splitting using the computational materials repository
I. Castelli, D. Landis, K. S. Thygesen, S. Dahl, I. Chorkendorff, T. F. Jaramillo, and K. W. Jacobsen
Energy and Environmental Sciences 5, 9034 (2012)

68) Image-charge-induced localization of molecular orbitals at metal-molecule interfaces: Self-consistent GW calculations
M. Strange and K. S. Thygesen
Phys. Rev. B 86, 195121 (2012)

67) Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies
J. Yan, K. W. Jacobsen, and K. S. Thygesen
Phys. Rev. B 86, 045208 (2012)

66) Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: A first-principles study
Kamal K. Saha, Anders Blom, Kristian S. Thygesen, and Branislav K. Nikolic
Phys. Rev. B 85, 184426 (2012)

65) Observation of quantum interference in molecular charge transport
Constant M. Gudon, Hennie Valkenier, Troels Markussen, Kristian S. Thygesen, Jan C. Hummelen, and Sense Jan van der Molen
Nature Nanotechnology 7, 305 (2012)

64) First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes
B. K. Nikolic, K. K. Saha, T. Markussen, and K. S. Thygesen
J. Comp. Electronics 11, 78 (2012)

63) Phonon-limited mobility in n-type single-layer MoS2 from first principles
K. Kaasbjerg, K. S. Thygesen and K. W. Jacobsen
Phys. Rev. B 85, 115317 (2012)

62) Unraveling the acoustic electron-phonon interaction in graphene
K. Kaasbjerg, K. S. Thygesen and K. W. Jacobsen
Phys. Rev. B 85, 165440 (2012)

61) Ab-initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method
J. Chen, K. S. Thygesen and K. W. Jacobsen
Phys. Rev. B 85, 155140 (2012)

60) Computational screening of perovskite metal oxides for optimal solar light capture
I. E. Castelli, T. Olsen, S. Datta, D. D. Landis, S. Dahl, K. S. Thygesen and K. W. Jacobsen
Energy Environ. Sci. DOI:10.1039/C1EE02717D (2012)

59) Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions
M. Strange and K. S. Thygesen
Beilstein J. Nanotechnol. 2, 746 (2011)

58) Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries
V. Viswanathan, K. S. Thygesen, J. S. Hummelshoj, J. K. Norskov, G. Girishkumar, B. D. McCloskey, and A. C. Luntz
J. Chem. Phys. 135, 214704 (2011)

57) First-principles study of surface plasmons on Ag(111) and H/Ag(111)
J. Yan, K. W. Jacobsen, and K. S. Thygesen
Phys. Rev. B 84, 235430 (2011)

56) Electronic shell structure and chemisorption on gold nanoparticles
A. H. Larsen, J. Kleis, K. S. Thygesen, J. K. Norskov, and K. W. Jacobsen
Phys. Rev. B 84, 245429 (2011)

55) Robust conductance of dumbbell molecular junctions with fullerene anchoring groups
T. Markussen, M. Settness, and K. S. Thygesen
J. Chem. Phys. 135, 144104 (2011)

54) Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation
T. Olsen, J. Yan, J. J. Mortensen, and K. S. Thygesen
Phys. Rev. Lett. 107, 156401 (2011)

53) Strong excitonic and vibronic effects determine the optical properties of Li2O2
J. M. Garcia-Lastra, J. Bass, and K. S. Thygesen
J. Phys. Chem. 135, 121101 (2011)

52) Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules
T. Markussen, R. Stadler, and K. S. Thygesen
Phys. Chem. Chem. Phys. 13, 14311 (2011)

51) Finite Size Effects in Chemical Bonding: From Small Clusters to Solids
J. Kleis et al.
Catalysis Letters 141, 1067 (2011)

50) Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions
E. O. Jonsson, K. S. Thygesen, J. Ulstrup, and K. W. Jacobsen
J. Phys. Chem. B 115, 9410 (2011)

49) Multiterminal single-molecule-graphene-nanoribbon junctions with the thermoelectric figure of merit optimized via evanescent mode transport and gate voltage
K. K. Saha, T. Markussen, K. S. Thygesen, and B. K. Nikolic
Phys. Rev. B 84, 041412(R) (2011)

48) Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces
J. Yan, J. J. Mortensen, K. W. Jacobsen, and K. S. Thygesen
Phys. Rev. B 83, 245122 (2011)

47) Renormalization of Optical Excitations in Molecules near a Metal Surface
J. M. Garcia-Lastra and K. S. Thygesen
Phys. Rev. Lett. 106, 187402 (2011)

46) The role of transition metal interfaces on the electronic transport in lithium-air batteries
J. Chen, J. S. Hummelshj, K. S. Thygesen, J. S.G. Myrdal, J. K. Norskov, and Tejs Vegge
Catalysis Today 165, 2 (2011)

45) Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substrates: First-Principles Calculations
J. Yan, K. S. Thygesen, and K. W. Jacobsen
Phys. Rev. Lett 106, 146803 (2011)

44) Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces
D. J. Mowbray, J. I. Martinez, F. Calle-Vallejo, J. Rossmeisl, K. S. Thygesen, K. W. Jacobsen, and J. K. Norskov
J. Phys. Chem. C 115, 2244 (2011)

43) Improving transition voltage spectroscopy of molecular junctions
T. Markussen, J. Chen, and K. S. Thygesen
Phys. Rev. B 83, 155407 (2011)

42) Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions
M. Strange, C. Rostgaard, H. Hakkinen, and K. S. Thygesen
Phys. Rev. B 83, 115108 (2011)

41) Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes
D. J. Mowbray, J. M. Garcia-Lastra, K. S. Thygesen, A. Rubio, and K. W. Jacobsen
Phys. Status Solidi B 247, 2678 (2010)

40) First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties
M. Vanin, J. Gath, K. S. Thygesen, and K. W. Jacobsen
Phys. Rev. B 82, 195411 (2010)

39) The Relation Between Structure and Quantum Interference in Single Molecule Junctions
T. Markussen, R. Stadler and K. S. Thygesen
Nano Lett. 10, 4260 (2010)

38) Quantifying transition voltage spectroscopy of molecular junctions: Ab initio calculations
J. Chen, T. Markussen, and K. S. Thygesen
Phys. Rev. B 82, 121412 (2010)

37) First-principles modelling of scanning tunneling microscopy using non-equilibrium Green's functions
H. P. Lin, J. M. C. Rauba, K. S. Thygesen, K. W. Jacobsen, M. Y. Simmons, and W. A. Hofer
Frontiers of Physics in China 5, 369 (2010)

36) Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes
J. M. Garcia-Lastra, D. J. Mowbray, K. S. Thygesen, A. Rubio, and K. W. Jacobsen
Phys. Rev. B 81, 245429 (2010)

35) Electrochemical control of quantum interference in anthraquinone-based molecular switches
T. Markussen, J. Schitz, and K. S. Thygesen
J. Chem. Phys. 132, 224104 (2010)

34) Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method
J. Enkovaara et al.
J. Phys.: Condens. Matter 22, 253202 (2010)

33) Graphene on metals: A van der Waals density functional study
M. Vanin, J. J. Mortensen, A. K. Kelkkanen, J. M. Garcia-Lastra, K. S. Thygesen, and K. W. Jacobsen
Phys. Rev. B 81, 081408 (2010)

32) Elementary oxygen electrode reactions in the aprotic Li-air battery
J. S. Hummelshoj, J. Blomqvist, S. Datta, T. Vegge, J. Rossmeisl, K. S. Thygesen, K. W. Jacobsen, and J. K. Norskov
J. Chem. Phys. 132, 071101 (2010)

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)