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Nanoscale, ISSN 2040-3364, 08/2017, Volume 9, Issue 34, pp. 12698 - 12708
Many applications of silver nanoparticles are moderated by the electron charge transfer properties, such as the ionization potential, electron affinity and... 
Journal Article
Nano Letters, ISSN 1530-6984, 10/2009, Volume 9, Issue 10, pp. 3555 - 3564
Fluorescent defects in noncytotoxic diamond nanoparticles are candidates for qubits in quantum computing, optical labels in biomedical imaging, and sensors in... 
LOCATION | PHYSICS, CONDENSED MATTER | DEFECTS | PHYSICS, APPLIED | SPIN | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | STATE | NANOSCIENCE & NANOTECHNOLOGY | CENTERS | CHEMISTRY, MULTIDISCIPLINARY | NANOCRYSTALLINE DIAMOND | NANOPARTICLES | FILMS | NITROGEN | NANODIAMOND
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 11/2009, Volume 9, Issue 11, pp. 4860 - 4863
By exploiting the link between form and function, the engineering of crystalline materials is providing new opportunities for the development of designer... 
NANOCRYSTALLINE DIAMOND | ELECTRONIC-PROPERTIES | CARBON | FILMS | AFFINITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTALLOGRAPHY | CHEMISTRY, MULTIDISCIPLINARY | SURFACES
Journal Article
Nanoscale, ISSN 2040-3364, 09/2017, Volume 9, Issue 34, pp. 12698 - 12708
Many applications of silver nanoparticles are moderated by the electron charge transfer properties, such as the ionization potential, electron affinity and... 
GOLD | MATRIX | PHYSICS, APPLIED | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | TOXICITY | POTENTIALS | FERMI-LEVEL EQUILIBRATION | CHEMISTRY, MULTIDISCIPLINARY | DELIVERY | LIGANDS | ANTIBACTERIAL ACTIVITY | SURFACES
Journal Article
Catalysis Science and Technology, ISSN 2044-4753, 2012, Volume 2, Issue 7, pp. 1485 - 1492
Understanding the size, shape and morphological transformations that may occur under different temperature conditions is vital to ensuring the long term... 
GOLD NANOPARTICLES | MOLECULAR-DYNAMICS | SIZE DEPENDENCE | STABILITY | PLATINUM | SURFACE | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | TWINNED STRUCTURE | NANOCRYSTAL SUPERLATTICES | Phase diagrams | Nanocomposites | Anisotropy | Nanomaterials | Nanostructure | Palladium | Transformations | Catalysis
Journal Article
Nanoscale, ISSN 2040-3364, 12/2014, Volume 6, Issue 23, pp. 14185 - 14189
Stable and predictable functionalization of nanodiamond with carboxyl is an important first step in loading these materials with therapeutic agents, and the... 
CELLS | HYDROGELS | PHYSICS, APPLIED | DIAMOND | QUANTIFICATION | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | STATE | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | DELIVERY | DETONATION NANODIAMONDS | SIMULATIONS | WATER
Journal Article
ISSN 2040-3364, 8/2014, Volume 6, Issue 17, pp. 9983 - 999
Though theoretical and computational studies typically agree on the low energy, equilibrium structure of metallic nanoparticles, experimental studies report on... 
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 10/2017, Volume 57, Issue 10, pp. 2413 - 2423
Journal Article
Energy and Environmental Science, ISSN 1754-5692, 02/2011, Volume 4, Issue 2, pp. 439 - 443
The design of optimal nanoparticle photocatalysts requires a detailed understanding of how materials parameters relate to photoactivity. To make these devices... 
ELECTRON-SPIN-RESONANCE | SUSPENSIONS | ENERGY & FUELS | H2O2 | CHEMISTRY, MULTIDISCIPLINARY | ENGINEERING, CHEMICAL | ENVIRONMENTAL SCIENCES | PHASE | RUTILE | EPITHELIAL-CELLS | ANATASE | NANOCRYSTALLINE TIO2 PHOTOCATALYSTS | PARTICLE-SHAPE | SURFACE-CHEMISTRY | Free radicals | Nanocomposites | Anatase | Toxicity | Photocatalysis | Nanomaterials | Nanostructure | Titanium dioxide
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2014, Volume 16, Issue 4, pp. 22139 - 22144
The calculation of the accurate surface energies for (0001) surfaces of wurtzite ZnO is difficult because it is impossible to decouple the two inequivalent... 
Partial pressure | Wurtzite | Accessibility | Surface chemistry | Zinc oxide | Instability | Surface energy | Zinc
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2014, Volume 16, Issue 40, pp. 22139 - 22144
The calculation of the accurate surface energies for (0001) surfaces of wurtzite ZnO is difficult because it is impossible to decouple the two inequivatent... 
CHEMISTRY, PHYSICAL | STABILITY | ZINC-OXIDE | GROWTH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | WURTZITE
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 06/2017, Volume 38, Issue 17, pp. 1547 - 1551
Reverse Monte Carlo (RMC) simulations were performed to investigate the effectiveness of any combination of five experimentally motivated constraints on the... 
ab initio | atomistic reconstruction | Reverse Monte Carlo | constraints | AMORPHOUS-SILICON | DIFFRACTION DATA | VITREOUS SILICA | SIMULATION | MICROSCOPY | CHEMISTRY, MULTIDISCIPLINARY | MEDIUM-RANGE ORDER | GLASSES | UNIQUENESS | SI BOND-ANGLE | LIQUIDS
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 05/2019, Volume 123, Issue 17, pp. 11207 - 11215
Although the majority of computational predictions of the properties of diamond nanoparticles (nanodiamonds) are based on sets of exclusively single-crystal... 
NEGATIVE ELECTRON-AFFINITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIZE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SIMULATIONS | NANODIAMOND | MORPHOLOGY
Journal Article
Nanoscale, ISSN 2040-3364, 11/2014, Volume 6, Issue 23, pp. 14185 - 14189
Stable and predictable functionalization of nanodiamond with carboxyl is an important first step in loading these materials with therapeutic agents, and the... 
Reconstruction | Antigens | Drug delivery systems | Adsorption | Anisotropy | Surface chemistry | Nanostructure | Conjugation
Journal Article
ISSN 2040-3364, 7/2016, Volume 8, Issue 29, pp. 14264 - 1427
Unpassivated diamond nanoparticles (bucky-diamonds) exhibit a unique surface reconstruction involving graphitization of certain crystal facets, giving rise to... 
Journal Article
Nanoscale, ISSN 2040-3364, 04/2016, Volume 8, Issue 15, pp. 7899 - 7905
Like many of the useful nanomaterials being produced on the industrial scale, the surface of diamond nanoparticles includes a complicated mixture of various... 
Journal Article
Nanoscale, ISSN 2040-3364, 12/2018, Volume 10, Issue 46, pp. 21818 - 21826
Machine learning is a useful way of identifying representative or pure nanoparticle shapes as part of a larger ensemble, but its predictive capabilities can be... 
PHASE | PHYSICS, APPLIED | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | PLATINUM NANOCRYSTALS | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | CATALYSTS | PROTOTYPES | MORPHOLOGY
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 03/2011, Volume 83, Issue 9
Iron oxides and oxyhydroxides are challenging to model computationally as competing phases may differ in formation energies by only several kJ mol(-1), they... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | FE3O4 | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | NEUTRON-DIFFRACTION | TOTAL-ENERGY CALCULATIONS | HYDROGEN-BONDS | GOETHITE | DENSITY-FUNCTIONAL-THEORY | LOW-TEMPERATURE PHASE | VERWEY TRANSITION | MAGNETIC-PROPERTIES
Journal Article
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