Friday, March 24, 2017

Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations

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ACS Nano
DOI: 10.1021/acsnano.6b06736


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Monodispersed Carbon-Coated Cubic NiP2 Nanoparticles Anchored on Carbon Nanotubes as Ultra-Long-Life Anodes for Reversible Lithium Storage

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ACS Nano
DOI: 10.1021/acsnano.6b08223


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Magnetic Bead Separation from Flowing Blood in a Two-Phase Continuous-Flow Magnetophoretic Microdevice: Theoretical Analysis through Computational Fluid Dynamics Simulation

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b12835


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Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b12511


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Observation and the Origin of Magic Compositions of ConOm– Formed in Oxidation of Cobalt Cluster Anions

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b12309


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Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b11487


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Flocculated Laponite-PEG/PEO Dispersions with Multivalent Salt: A SAXS, Cryo-TEM, and Computer Simulation Study

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b01715


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Role of Adsorbed Water on Charge Carrier Dynamics in Photoexcited TiO2

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b00472


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Slow Conductance Relaxation in Graphene–Ferroelectric Field-Effect Transistors

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b00753


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GaN with Laterally Aligned Nanopores To Enhance the Water Splitting

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b00748


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Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b00314


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Adsorption and Tribochemical Factors Affecting the Lubrication of Silicon-Based Materials by (Fluorinated) Ionic Liquids

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b13028


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Silver Deposition onto Modified Silicon Substrates

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b12896


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Resonant Coupling between Molecular Vibrations and Localized Surface Plasmon Resonance of Faceted Metal Oxide Nanocrystals

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Nano Letters
DOI: 10.1021/acs.nanolett.7b00404


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Probing the Chemical Stability of Aniline under High Pressure

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b12924


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First-Principles Predictions of Phase Transition and Mechanical Properties of Tungsten Diboride under Pressure

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.6b12621


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Thursday, March 23, 2017

HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b01066


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