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Publications by William A. Goddard

ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell

Journal of Physical Chemistry Letters
Materials ScienceNanotechnologyPhysicalTheoretical ChemistryNanoscience
2014English

Microalloying Boron Carbide With Silicon to Achieve Dramatically Improved Ductility

Journal of Physical Chemistry Letters
Materials ScienceNanotechnologyPhysicalTheoretical ChemistryNanoscience
2014English

The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells

Journal of Physical Chemistry Letters
Materials ScienceNanotechnologyPhysicalTheoretical ChemistryNanoscience
2012English

G Protein-Coupled Odorant Receptors: From Sequence to Structure

Protein Science
BiochemistryMedicineMolecular Biology
2015English

Computational Modeling of Structure and OH-anion Diffusion in Quaternary Ammonium Polysulfone Hydroxide – Polymer Electrolyte for Application in Electrochemical Devices

Journal of Membrane Science
Materials ScienceFiltrationBiochemistryTheoretical ChemistrySeparationPhysical
2013English

In Silico Optimization of Organic-Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2018English

Electronic Structural Origin of the Catalytic Activity Trend of Transition Metals for Electrochemical Nitrogen Reduction

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis From QM-Based Hierarchical High Throughput Catalyst Screening

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2019English

Contact Resistance for “End-Contacted” Metal−Graphene and Metal−Nanotube Interfaces From Quantum Mechanics

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2010English

Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates From Quantum Mechanical Calculations

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2010English

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