Maria K. Y. Chan

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Citation Chevrier, V. L. et al. " Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly(More)
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)
Citation Sun, Ruoshi et al. " Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS_{2}. " Physical Review B 84 Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available.(More)
An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (ΔSCF) method to infinite solids, the Δ-sol method is based on total-energy differences and derived from dielectric screening properties of electrons. Using local and semilocal(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)
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. We investigate the parametrization and optimization of thermal conductivity(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)
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)
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)
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