- Designing multifunctional chemical sensors using Ni and Cu doped
- First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties
- K. S. Thygesen1 and A. Rubio2
- 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
- Interference and k-point sampling in the supercell approach to phase-coherent transport K. S. Thygesen and K. W. Jacobsen
- Published: December 23, 2010 r 2010 American Chemical Society 2244 dx.doi.org/10.1021/jp110489u |J. Phys. Chem. C 2011, 115, 22442252
- Conserving GW scheme for nonequilibrium quantum transport in molecular contacts Kristian S. Thygesen1 and Angel Rubio2
- Renormalization of Optical Excitations in Molecules near a Metal Surface J. M. Garcia-Lastra1
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 374101 (4pp) doi:10.1088/0953-8984/20/37/374101
- The Relation between Structure and Quantum Interference in Single Molecule
- Four-Atom Period in the Conductance of Monatomic Al Wires K. S. Thygesen and K.W. Jacobsen
- Nonequilibrium GW approach to quantum transport in nano-scale contacts Kristian S. Thygesen
- Structure and transport in nano-scale contacts
- Conductance calculations with a wavelet basis set K. S. Thygesen, M. V. Bollinger, and K. W. Jacobsen
- Front. Phys. China, 2010, 5(4): 369379 DOI 10.1007/s11467-010-0133-4
- Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery
- Forces and conductances in a single-molecule bipyridine junction R. Stadler, K. S. Thygesen, and K. W. Jacobsen
- Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes
- Fully self-consistent GW calculations for molecules C. Rostgaard, K. W. Jacobsen, and K. S. Thygesen
- Stability and Electronic Properties of TiO2 Nanostructures With and Without B and D. J. Mowbray,* J. I. Martinez, J. M. Garcia Lastra, K. S. Thygesen, and K. W. Jacobsen
- Quantum conductance of 4,4-bipyridine molecular junctions: Role of electrode work function and local d band
- Stretching dependence of the vibration modes of a single-molecule Pt-H2-Pt bridge D. Djukic,1
- Impact of Exchange-Correlation Effects on the IV Characteristics of a Molecular Junction K. S. Thygesen
- Influence of O2 and N2 on the conductivity of carbon nanotube networks D. J. Mowbray,1,* C. Morgan,2 and K. S. Thygesen1
- Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations M. Strange, K. S. Thygesen, and K. W. Jacobsen
- Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach
- Catalysis Today 165 (2011) 29 Contents lists available at ScienceDirect
- Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substrates: First-Principles Calculations
- PHYSICAL REVIEW B 83, 155407 (2011) Improving transition voltage spectroscopy of molecular junctions
- PHYSICAL REVIEW B 83, 115108 (2011) Self-consistent GW calculations of electronic transport in thiol-and amine-linked
- Quantifying transition voltage spectroscopy of molecular junctions: Ab initio calculations Jingzhe Chen,1 Troels Markussen,1,2,* and Kristian S. Thygesen1
- Electrochemical control of quantum interference in anthraquinone-based molecular switches
- Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
- 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
- Benchmarking GW against exact diagonalization for semiempirical models K. Kaasbjerg1
- Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces J. M. Garcia-Lastra,1,2 C. Rostgaard,1 A. Rubio,2 and K. S. Thygesen1
- Inelastic scattering in metal-H2-metal junctions I. S. Kristensen,1 M. Paulsson,2 K. S. Thygesen,1 and K. W. Jacobsen1
- Conductance of Sidewall-Functionalized Carbon Nanotubes: Universal Dependence on Adsorption Sites
- Influence of functional groups on charge transport in molecular junctions D. J. Mowbray,a
- Benchmark density functional theory calculations for nanoscale conductance
- Electron transport through an interacting region: The case of a nonorthogonal basis set Kristian S. Thygesen
- Conduction Mechanism in a Molecular Hydrogen Contact K. S. Thygesen and K. W. Jacobsen
- INSTITUTE OF PHYSICS PUBLISHING NANOTECHNOLOGY Nanotechnology 16 (2005) S155S160 doi:10.1088/0957-4484/16/5/004
- Partly occupied Wannier functions: Construction and applications K. S. Thygesen, L. B. Hansen, and K. W. Jacobsen
- Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment
- Partly Occupied Wannier Functions K. S. Thygesen, L. B. Hansen, and K. W. Jacobsen
- PHYSICAL REVIEW B 83, 245122 (2011) Linear density response function in the projector augmented wave method: Applications to solids,
- THE JOURNAL OF CHEMICAL PHYSICS 135, 121101 (2011) Communication: Strong excitonic and vibronic effects determine
- Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation
- Finite Size Effects in Chemical Bonding: From Small Clusters J. Kleis J. Greeley N. A. Romero V. A. Morozov
- THE JOURNAL OF CHEMICAL PHYSICS 135, 144104 (2011) Robust conductance of dumbbell molecular junctions with fullerene
- This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 1431114317 14311 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1431114317
- Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries
- PHYSICAL REVIEW B 84, 235430 (2011) First-principles study of surface plasmons on Ag(111) and H/Ag(111)
- PHYSICAL REVIEW B 84, 245429 (2011) Electronic shell structure and chemisorption on gold nanoparticles
- Towards quantitative accuracy in first-principles transport calculations: The GW method applied to
