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Publications by William A. Goddard

Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts With Parameters Obtained From Quantum Mechanics

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2013English

Bihelix: Towards De Novo Structure Prediction of an Ensemble of G-Protein Coupled Receptor Conformations

Proteins: Structure, Function and Genetics
BiochemistryStructural BiologyMolecular Biology
2011English

Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study

Organometallics
Organic ChemistryInorganic ChemistryTheoretical ChemistryPhysical
2010English

Synthesis and Characterization of the Κ2-Acac-O,OComplex OsIV(acac)2PhCl and Study of CH Activation With Benzene

Organometallics
Organic ChemistryInorganic ChemistryTheoretical ChemistryPhysical
2011English

Mechanism and Kinetics for Both Thermal and Electrochemical Reduction of N2 Catalysed by Ru(0001) Based on Quantum Mechanics

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2019English

The Charge-Asymmetric Nonlocally Determined Local-Electric (CANDLE) Solvation Model

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2015English

Grand Canonical Electronic Density-Functional Theory: Algorithms and Applications to Electrochemistry

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2017English

Computational Predictions of Corroles as a Class of Hsp90 Inhibitors

Molecular BioSystems
BiotechnologyMolecular Biology
2015English

Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations

Journal of Physical Chemistry B
SurfacesTheoretical ChemistryMaterials ChemistryFilmsMedicineCoatingsPhysical
2011English

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2010English

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