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Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, p. 253202
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2012, Volume 116, Issue 22, pp. 11980 - 11986
Direct methanol fuel cells are a key enabling technology for clean energy conversion. Using density functional theory calculations, we study the methanol... 
FORMIC-ACID | ANODE CATALYSTS | OXYGEN REDUCTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | ELECTROOXIDATION | PLATINUM | CHEMISTRY, PHYSICAL | FUEL-CELLS | ELECTROCATALYSIS | NANOSCIENCE & NANOTECHNOLOGY | STRUCTURE SENSITIVITY | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 06/2013, Volume 113, Issue 23, p. 233507
SnS is a metal monochalcogenide suitable for use as absorber material in thin film photovoltaic cells. Its structure is an orthorhombic crystal of weakly... 
PRESSURE | LOCALIZED WANNIER FUNCTIONS | PHYSICS, APPLIED | OPTICAL-PROPERTIES | CRYSTALS | SNS | QUASI-PARTICLE | BAND-STRUCTURE | SPECTRA | SOLAR-CELL | MONOSULFIDE THIN-FILMS
Journal Article
Catalysis Letters, ISSN 1011-372X, 7/2011, Volume 141, Issue 7, pp. 909 - 913
We estimate the activity of the oxygen reduction reaction on platinum nanoparticles of sizes of practical importance. The proposed model explicitly accounts... 
Nanoparticles | Electrocatalysis | Chemistry | Particle size effect | DFT | Physical Chemistry | Oxygen electroreduction | Platinum | Organometallic Chemistry | Catalysis | Industrial Chemistry/Chemical Engineering | ACTIVE-SITES | CHEMISTRY, PHYSICAL | TRENDS | CATALYSTS | SURFACES | Toy industry | Analysis | Models | Chemical reduction | Size effects | Particle size
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2012, Volume 116, Issue 42, pp. 22212 - 22216
The rate performance of lithium-ion secondary batteries depends critically on the kinetic transport of Li within the anode material. Here we use... 
STORAGE | CELLS | INSERTION | ANODE MATERIAL | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | PLASTIC-DEFORMATION | LITHIATION | LI-ION BATTERIES
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2015, Volume 92, Issue 20
We present an accurate ab initio tight-binding Hamiltonian for the transition metal dichalcogenides, MoS2, MoSe2, WS2, WSe2, with a minimal basis (the d... 
PHYSICS, CONDENSED MATTER | FILMS | SPIN | HETEROSTRUCTURES | SEMICONDUCTORS | GRAPHENE | TOTAL-ENERGY CALCULATIONS | QUASI-PARTICLE | MONOLAYERS | WAVE BASIS-SET | PSEUDOSPIN | Low energy | Pictures | Orbitals | Transition metals | Molybdenum disulfide | Condensed matter | Optical transition | Atomic properties
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 2015, Volume 6, Issue 9, pp. 1624 - 1627
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 08/2019, Volume 126, Issue 8, p. 84303
Recent experiments have revealed ripplocations, atomic-scale ripplelike defects on samples of MoS 2 flakes. We use quantum mechanical calculations based on... 
DEFECTS | PHYSICS, APPLIED | PHOTOLUMINESCENCE | MONOLAYER
Journal Article
Nano Letters, ISSN 1530-6984, 08/2012, Volume 12, Issue 8, pp. 4397 - 4403
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 11/2014, Volume 118, Issue 47, pp. 27393 - 27401
Hydrogen production in photoelectrochemical cells constitutes an important avenue toward carbon-free fuel. The most convenient process for hydrogen production... 
SURFACE SCIENCE | METHANOL | DESIGN | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHOTOCATALYSIS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | DISSOCIATION | ANATASE | TITANIUM-DIOXIDE | TIO2 | WATER | PHOTOOXIDATION
Journal Article
Energy and Environmental Science, ISSN 1754-5692, 7/2012, Volume 5, Issue 8, pp. 8335 - 8342
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 02/2015, Volume 17, Issue 5, pp. 3832 - 3840
Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical... 
ENERGY STORAGE | MATERIALS SCIENCE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 1/2015, Volume 17, Issue 5, pp. 3832 - 384
Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical... 
FRACTURE | NANOPARTICLES | INSERTION | AMORPHOUS-SILICON | FILM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | LITHIUM-ION BATTERIES | ELECTROCHEMICAL LITHIATION | NEGATIVE ELECTRODE | Stresses | Transmission electron microscopy | Simulation | Amorphization | Insertion | Lithium | Silicon | Nanowires | Crystal structure
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 11/2012, Volume 112, Issue 10, p. 103503
A tough material commonly used in coatings is diamond-like carbon (DLC), that is, amorphous carbon with content in four-fold coordinated C higher than similar... 
AB-INITIO SIMULATIONS | ELECTRONIC-PROPERTIES | NANOCOMPOSITES | PHYSICS, APPLIED | FILMS | INTERFACE | AMORPHOUS-CARBON | SURFACE | COATINGS | FUTURE | MULTILAYER | Thermal properties | Infrared spectroscopy | Silver | Usage | Diamond crystals | Analysis | Diamonds | Density functionals | Mechanical properties | Elasticity | Elastic constants | Optical properties | Electronics | Inclusions | Coatings | Carbon | Strength | Diamond-like carbon films
Journal Article
Electrochimica Acta, ISSN 0013-4686, 11/2011, Volume 56, Issue 27, pp. 9783 - 9788
Journal Article
Langmuir, ISSN 0743-7463, 06/2010, Volume 26, Issue 11, pp. 7808 - 7812
We demonstrate by computer experiments that the spontaneous to of two-dimensional regularly patterned molecular networks containing voids may be an entirely... 
NANOPARTICLES | MESOGENS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | COMPUTER-SIMULATIONS | COLUMNAR | DENDRIMERS | SELF-ORGANIZATION | INTERDIGITATION | CHEMISTRY, MULTIDISCIPLINARY | SURFACES | FULLERODENDRIMERS
Journal Article
Journal of Materials Research, ISSN 0884-2914, 04/2016, Volume 31, Issue 7, pp. 959 - 966
A key issue in two-dimensional structures composed of atom-thick sheets of electronic materials is the dependence of the properties of the combined system on... 
nanostructure | simulation | electronic structure | DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | Perturbation theory | Electronic materials | Band structure of solids | Perturbation methods | Graphene | Mathematical analysis | Density functional theory | Computational efficiency | Analysis of PDEs | Mathematics
Journal Article
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