144 Result(s)
within
William A. Goddard III
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Article
A covalent molecular design enabling efficient CO2 reduction in strong acids
Molecular complexes are an important class of catalysts for the electrochemical carbon dioxide reduction reaction (CO2RR). However, selective CO2RR in strong acids remains challenging due to competition with the ...
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Article
Edge sites dominate the hydrogen evolution reaction on platinum nanocatalysts
Platinum nanocatalysts facilitate the hydrogen evolution reaction (HER) for renewable chemical fuel generation. These nanostructures encompass diverse surface sites, including (111) and (100) facets and edge s...
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Open AccessManipulating the diffusion energy barrier at the lithium metal electrolyte interface for dendrite-free long-life batteries
Constructing an artificial solid electrolyte interphase (SEI) on lithium metal electrodes is a promising approach to address the rampant growth of dangerous lithium morphologies (dendritic and dead Li0) and low C...
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Atomistic Simulations of Battery Materials and Processes
This chapter presents a comprehensive overview of our computational work on battery materials, covering the latest developments in atomistic modeling of electrolytes, electrodes, and electrode/electrolyte inte...
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Unravelling the complex causality behind Fe–N–C degradation in fuel cells
Beyond great advances in initial activity, Fe–N–C catalysts face the next challenge of stability issue in acidic medium that must be overcome to replace Pt in fuel cell cathode. However, the complex phenomena ...
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Article
Grand Canonical Quantum Mechanics with Applications to Mechanisms and Rates for Electrocatalysis
We outline the recently developed Grand Canonical Potential Kinetics (GCP-K) method to implement Grand Canonical Quantum Mechanics for predicting electrochemical reactions as a function of applied potential rathe...
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Nanocluster superstructures assembled via surface ligand switching at high temperature
Superstructures with nanoscale building blocks, when coupled with precise control of the constituent units, open opportunities in rationally designing and manufacturing desired functional materials. Yet, synth...
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Open AccessStrain enhances the activity of molecular electrocatalysts via carbon nanotube supports
Support-induced strain engineering is useful for modulating the properties of two-dimensional materials. However, controlling strain of planar molecules is technically challenging due to their sub-2 nm lateral...
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The dynamics of agonist-β2-adrenergic receptor activation induced by binding of GDP-bound Gs protein
There is considerable uncertainty about the mechanism by which the β2-adrenergic receptor (β2AR) is activated. Here we use molecular metadynamics computations to predict the mechanism by which an agonist induces ...
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Article
Activation of light alkanes at room temperature and ambient pressure
Light alkane activation under mild conditions remains a substantial challenge. Here we report an aqueous reaction system capable of selectively converting light alkanes into corresponding olefins and oxygenate...
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Article
Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface
Rational construction of the electrode–solution interface where electrochemical processes occur is of paramount importance in electrochemistry. Efforts to gain better control and understanding of the interface...
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Article
Open AccessPotential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides
Oxygen evolution reaction (OER) is of crucial importance to sustainable energy and environmental engineering, and layered double hydroxides (LDHs) are among the most active catalysts for OER in alkaline condit...
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Open AccessStereochemical engineering yields a multifunctional peptide macrocycle inhibitor of Akt2 by fine-tuning macrocycle-cell membrane interactions
Macrocycle peptides are promising constructs for imaging and inhibiting extracellular, and cell membrane proteins, but their use for targeting intracellular proteins is typically limited by poor cell penetrati...
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Open AccessCorrection to: Novel interaction between neurotrophic factor-α1/carboxypeptidase E and serotonin receptor, 5-HTR1E, protects human neurons against oxidative/neuroexcitotoxic stress via β-arrestin/ERK signaling
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Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene
Electrochemistry can provide an efficient and sustainable way to treat environmental waters polluted by chlorinated organic compounds. However, the electrochemical valorization of 1,2-dichloroethane (DCA) is c...
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Article
Open AccessAn electric molecular motor
Macroscopic electric motors continue to have a large impact on almost every aspect of modern society. Consequently, the effort towards develo** molecular motors1–3 that can be driven by electricity could not be...
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Article
An estimation for the effective force transfer medium in radial loading of the cylindrical and spherical geometries
The radial design of the cylindrical and spherical composites, subjected to the loading requires the quantitative understanding of their spatial stress distribution, which non-linearly depend on both geometry ...
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Article
Open AccessG protein coupling and activation of the metabotropic GABAB heterodimer
Metabotropic γ-aminobutyric acid receptor (GABABR), a class C G protein-coupled receptor (GPCR) heterodimer, plays a crucial role in the central nervous system. Cryo-electron microscopy studies revealed a drastic...
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Article
Open AccessSelective Signal Capture from Multidimensional GPCR Outputs with Biased Agonists: Progress Towards Novel Drug Development
G protein coupled receptors (GPCRs) are a superfamily of transmembrane-spanning receptors that are activated by multiple endogenous ligands and are the most common target for agonist or antagonist therapeutics...
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Optimization of charge curve for the extreme inhibition of growing microstructures during electrodeposition
The formation of branched microstructures during the electrodeposition is a catastrophic event, which hampers the safe utilization of the metallic electrodes in rechargeable batteries. Focusing on the nonlinea...
