Maria K. Y. Chan

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Molecular surfaces at atomic and subatomic scales are inherently ill-defined. In many computational chemistry problems , boundaries are better represented as volumetric regions than as discrete surfaces. Molecular structure of a system at equilibrium is given by the self-consistent field, commonly interpreted as a scalar field of electron density. While(More)
Data from atomistic simulations of nanostructured materials pose challenges to conventional scientific visualization and analysis pipelines. At the nanoscale, definition of surfaces is only approximate, with multiple possible physical models and high uncertainty due to the underlying discrete geometry. Scientists often sidestep defining the surface(More)
Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission(More)
In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for computational research in chemistry, biochemistry, and condensed-phase physics. Our study showed that the feasibility(More)
Au nanoclusters are of technological relevance for catalysis, photonics, sensors, and of fundamental scientific interest owing to planar to globular structural transformation at an anomalously high number of atoms i.e. in the range 12-14. The nature and causes of this transition remain a mystery. In order to unravel this conundrum, high throughput density(More)
Despite rapidly growing interest in the application of graphene in lithium ion batteries, the interaction of the graphene with lithium ions and electrolyte species during electrochemical cycling is not fully understood. In this work, we use Raman spectroscopy in a model system of monolayer graphene transferred on a Si(111) substrate and density functional(More)
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