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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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
Nano Letters, ISSN 1530-6984, 10/2010, Volume 10, Issue 10, pp. 4260 - 4265
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, p. 253202
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2011, Volume 135, Issue 21
Journal Article
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
Journal Article
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
Journal Article
Nano Letters, ISSN 1530-6984, 02/2017, Volume 17, Issue 2, pp. 938 - 945
Journal Article
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
Journal Article
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