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1. Full Text Phonon-limited mobility in n-type single-layer MoS2 from first principles
by Kaasbjerg, K and Thygesen, KS and Jacobsen, KW
PHYSICAL REVIEW B, ISSN 1098-0121, 03/2012, Volume 85, Issue 11
We study the phonon-limited mobility in intrinsic n-type single-layer MoS2 for temperatures T > 100 K. The materials properties including the electron-phonon... 
PHYSICS, CONDENSED MATTER | ALXGA1-XAS/GAAS HETEROJUNCTIONS | MONOLAYER MOS2 | TRANSISTORS | SEMICONDUCTORS | GRAPHENE | SCATTERING
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2. Full Text Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
by Rasmussen, Filip A and Thygesen, Kristian S
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2015, Volume 119, Issue 23, pp. 13169 - 13183
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition-metal dichalcogenides and -oxides in... 
LARGE-AREA | STATES | MATERIALS SCIENCE, MULTIDISCIPLINARY | ATOMIC LAYERS | GAP | CHEMISTRY, PHYSICAL | SINGLE-LAYER MOS2 | NANOSHEETS | NANOSCIENCE & NANOTECHNOLOGY | VALLEY POLARIZATION | MONOLAYER | DIODES | Physics - Materials Science
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3. Full Text Dielectric Genome of van der Waals Heterostructures
by Andersen, Kirsten and Latini, Simone and Thygesen, Kristian S
Nano Letters, ISSN 1530-6984, 07/2015, Volume 15, Issue 7, pp. 4616 - 4621
Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van... 
van der Waals heterostructures | excitons | dielectric function | 2D materials | density functional theory | plasmons | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | GRAPHENE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION
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4. Full Text Excitons in van der Waals heterostructures: The important role of dielectric screening
by Latini, S and Olsen, T and Thygesen, K.S
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2015, Volume 92, Issue 24
The existence of strongly bound excitons is one of the hallmarks of the newly discovered atomically thin semiconductors. While it is understood that the large... 
TRANSITION-METAL DICHALCOGENIDES | PHYSICS, CONDENSED MATTER | MONOLAYER MOS2 | PHOTOLUMINESCENCE | SEMICONDUCTOR | FILMS | Screening | Excitons | Semiconductors | Mathematical analysis | Mathematical models | Dielectrics | Two dimensional | Heterostructures
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5. Full Text Static correlation beyond the random phase approximation: Dissociating H-2 with the Bethe-Salpeter equation and time-dependent GW
by Olsen, T and Thygesen, KS
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 04/2014, Volume 140, Issue 16
We investigate various approximations to the correlation energy of a H-2 molecule in the dissociation limit, where the ground state is poorly described by a... 
EXCITATION-ENERGIES | SYMMETRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SPECTRUM | PSEUDO-HERMITICITY
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6. Full Text The Relation between Structure and Quantum Interference in Single Molecule Junctions
by Markussen, Troels and Stadler, Robert and Thygesen, Kristian S
Nano Letters, ISSN 1530-6984, 10/2010, Volume 10, Issue 10, pp. 4260 - 4265
Quantum interference (QI) of electron pathways has recently attracted increased interest as an enabling tool for single-molecule electronic devices. Although... 
coherent electron transport | graphical rules | Quantum interference | density functional theory | single molecule junctions | PHYSICS, CONDENSED MATTER | WIRES | PHYSICS, APPLIED | RESONANTLY COUPLED CAVITIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CROSS-CONJUGATED MOLECULES | MODEL | CHEMISTRY, MULTIDISCIPLINARY | TRANSMISSION | WAVE-GUIDES | SYSTEMS | SWITCH | ELECTRON-TRANSPORT
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7. Full Text Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles
by Kaasbjerg, Kristen and Thygesen, Kristian S and Jauho, Antti-Pekka
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2013, Volume 87, Issue 23
We theoretically study the acoustic phonon limited mobility in n-doped two-dimensional MoS2 for temperatures T < 100K and high carrier densities using the... 
PHYSICS, CONDENSED MATTER | TRANSPORT | PHYSICS, APPLIED | VALLEY POLARIZATION | SINGLE | MATERIALS SCIENCE, MULTIDISCIPLINARY
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8. Full Text Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study
by Pandey, Mohnish and Thygesen, Kristian S
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2017, Volume 121, Issue 25, pp. 13593 - 13598
We use density functional theory calculations to explore different polymorphs of a new class of 2D materials commonly known as MXenes, which are primarily... 
METAL DICHALCOGENIDES | CARBIDE | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHASE-TRANSITION | CHEMISTRY, PHYSICAL | NANOSHEETS | NANOSCIENCE & NANOTECHNOLOGY | MONOLAYER
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9. Full Text Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O-2 batteries
by Viswanathan, V and Thygesen, KS and Hummelshoj, JS and Norskov, JK and Girishkumar, G and McCloskey, BD and Luntz, AC
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2011, Volume 135, Issue 21
Non-aqueous Li-air or Li-O-2 cells show considerable promise as a very high energy density battery couple. Such cells, however, show sudden death at capacities... 
OXYGEN REDUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LITHIUM
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10. Full Text How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2
by Hüser, Falco and Olsen, Thomas and Thygesen, Kristian S
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2013, Volume 88, Issue 24
We present first-principles many-body calculations of the dielectric constant, quasiparticle band structure, and optical absorption spectrum of monolayer MoS2... 
TRANSITION-METAL DICHALCOGENIDES | PHYSICS, CONDENSED MATTER | OPTICAL-ABSORPTION | CONSTANT | FILMS | H-2 EVOLUTION
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11. Full Text Fully self-consistent GW calculations for molecules
by Rostgaard, C and Jacobsen, K.W and Thygesen, K.S
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 02/2010, Volume 81, Issue 8
We calculate single-particle excitation energies for a series of 34 molecules using fully self-consistent GW, one-shot G(0)W(0), Hartree-Fock (HF), and hybrid... 
PHYSICS, CONDENSED MATTER | ENERGY | PHYSICS, APPLIED | EXCITATIONS | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | GREENS-FUNCTION
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12. Full Text Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions
by Strange, M and Rostgaard, C and Häkkinen, H and Thygesen, K.S
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 03/2011, Volume 83, Issue 11
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium... 
CONDUCTANCE | CIRCUITS | GOLD | PHYSICS, CONDENSED MATTER | ENERGY | PHYSICS, APPLIED | ADATOMS | MATERIALS SCIENCE, MULTIDISCIPLINARY | GREENS-FUNCTION | ALKANETHIOLS
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13. Full Text Graphene on metals: A Van Der Waals density functional study
by Vanin, M and Mortensen, J.J and Kelkkanen, A.K and Garcia-Lastra, J.M and Thygesen, K.S and Jacobsen, K.W
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 02/2010, Volume 81, Issue 8
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd,... 
PHYSICS, CONDENSED MATTER | GENERALIZED GRADIENT APPROXIMATION | Physics - Mesoscale and Nanoscale Physics
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14. Full Text Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery
by Hummelshøj, J.S and Blomqvist, J and Datta, S and Vegge, T and Rossmeisl, J and Thygesen, K.S and Luntz, A.C and Jacobsen, K.W and Nørskov, J.K and SLAC National Accelerator Lab., Menlo Park, CA (United States)
Journal of Chemical Physics, ISSN 0021-9606, 2010, Volume 132, Issue 7, p. 071101
We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of... 
CATHODE | electrochemical electrodes | AUGMENTED-WAVE METHOD | electrochemistry | free energy | REDUCTION | density functional theory | LITHIUM BATTERIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | lithium compounds | DENSITY-FUNCTIONAL THEORY | oxygen
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15. Full Text Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
by Enkovaara, J and Rostgaard, C and Mortensen, J J and Chen, J and Dułak, M and Ferrighi, L and Gavnholt, J and Glinsvad, C and Haikola, V and Hansen, H A and Kristoffersen, H H and Kuisma, M and Larsen, A H and Lehtovaara, L and Ljungberg, M and Lopez-Acevedo, O and Moses, P G and Ojanen, J and Olsen, T and Petzold, V and Romero, N A and Stausholm-Møller, J and Strange, M and Tritsaris, G A and Vanin, M and Walter, M and Hammer, B and Häkkinen, H and Madsen, G K H and Nieminen, R M and Nørskov, J K and Puska, M and Rantala, T T and Schiøtz, J and Thygesen, K S and Jacobsen, K W and Argonne National Lab. (ANL), Argonne, IL (United States) and Fysikum and Stockholms universitet and Naturvetenskapliga fakulteten
Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, p. 253202
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham... 
PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | SHAM ORBITAL ENERGIES | GOLD CLUSTERS | ULTRASOFT PSEUDOPOTENTIALS | LARGE MATRICES | TOTAL-ENERGY CALCULATIONS | DENSITY-FUNCTIONAL THEORY | EXCITATION ENERGIES | BASIS-SET | GENERALIZED GRADIENT APPROXIMATION | EXCITED STATES | ABSORPTION SPECTRA | ELECTRONS | MANY-BODY PROBLEM | FLEXIBILITY | IMPLEMENTATION | CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY | ELECTRONIC STRUCTURE | GREEN FUNCTION | TRANSPORT | CHEMISTRY | CONVERGENCE | FUNCTIONALS | GROUND STATES | Naturvetenskap | Natural Sciences
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16. Full Text Electrical conductivity in Li 2O 2 and its role in determining capacity limitations in non-aqueous Li-O 2 batteries
by Viswanathan, V and Thygesen, K.S and Hummelshj, J.S and Nrskov, J.K and Girishkumar, G and McCloskey, B.D and Luntz, A.C
Journal of Chemical Physics, ISSN 0021-9606, 12/2011, Volume 135, Issue 21
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17. Full Text DFT plus U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries
by Garcia-Lastra, JM and Myrdal, JSG and Christensen, R and Thygesen, KS and Vegge, T
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 03/2013, Volume 117, Issue 11, pp. 5568 - 5577
The main discharge products formed at the cathode of nonaqueous Li-air batteries are known to be Li2O2 and residual Li2CO3. Recent experiments indicate that... 
ELECTROCHEMISTRY | LITHIUM PEROXIDE | CARBONATE | SOLVENTS | NIO | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LDA+U METHOD | NONAQUEOUS LI-O-2 BATTERIES | ELECTRONIC-STRUCTURE | SURFACES
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18. Full Text Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding
by Olsen, Thomas and Thygesen, Kristian S
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 02/2013, Volume 87, Issue 7
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA... 
DENSITY | PHYSICS, CONDENSED MATTER | ELECTRON-GAS | ACCURATE | SURFACE | SCIENCE | CORRELATION ENERGY | EXCHANGE
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19. Full Text Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures
by Latini, Simone and Winther, Kirsten T and Olsen, Thomas and Thygesen, Kristian S
Nano Letters, ISSN 1530-6984, 02/2017, Volume 17, Issue 2, pp. 938 - 945
van der Waals heterostructures (vdWH) are ideal systems for exploring light–matter interactions at the atomic scale. In particular, structures with a type-II... 
van der Waals heterostructures | interlayer excitons | Mott-Wannier model | band alignment | PHYSICS, CONDENSED MATTER | MONOLAYER MOS2 | PHYSICS, APPLIED | SEMICONDUCTOR | PHOTOLUMINESCENCE | MOLYBDENUM-DISULFIDE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | P-N-JUNCTIONS | LIGHT-EMITTING-DIODES | TRANSITION-METAL DICHALCOGENIDES | ABSORPTION | EMISSION | ELECTRONIC-STRUCTURE
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20. Full Text Unraveling the acoustic electron-phonon interaction in graphene
by Kaasbjerg, Kristen and Thygesen, Kristian S and Jacobsen, Karsten W
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 04/2012, Volume 85, Issue 16
Using a first-principles approach we calculate the electron-phonon couplings in graphene for the transverse and longitudinal acoustic phonons. Analytic forms... 
PHYSICS, CONDENSED MATTER | BORON-NITRIDE | TRANSPORT | SCANNING-TUNNELING-MICROSCOPY | Physics - Materials Science
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