WILLIAM GODDARD

All Stories

1. 
   Unveiling the charge transport blockade in the D2 branch of the photosystem II reaction center

   Article • Proceedings of the National Academy of Sciences, July 2025, Proceedings of the National Academy of Sciences

   WILLIAM GODDARD

2. 
   AI-driven design of multiprincipal element alloys for optimal water splitting

   Article • Proceedings of the National Academy of Sciences, July 2025, Proceedings of the National Academy of Sciences

   WILLIAM GODDARD

3. 
   Environmentally friendly synthesis and morphology engineering of mixed-metal MOF for outstanding CO2 capture efficiency

   Article • Chemical Engineering Journal, February 2025, Elsevier

   WILLIAM GODDARD

4. 
   Cation Effect on the Electrochemical Platinum Dissolution

   Article • Journal of the American Chemical Society, January 2025, American Chemical Society (ACS)

   WILLIAM GODDARD

5. 
   Phase formation and phase stability for the homogenous and heterogeneous amorphous metals versus the crystalline phase

   Article • Proceedings of the National Academy of Sciences, January 2025, Proceedings of the National Academy of Sciences

   WILLIAM GODDARD

6. 
   Nonprecious Triple-Atom Catalysts with Ultrahigh Activity for Electrochemical Reduction of Nitrate to Ammonia: A DFT Screening

   Article • ACS Applied Materials & Interfaces, January 2025, American Chemical Society (ACS)

   WILLIAM GODDARD

7. 
   Metabotropic GABAB Receptor Activation Induced by G Protein Coupling

   Article • Journal of the American Chemical Society, January 2025, American Chemical Society (ACS)

   WILLIAM GODDARD

8. 
   Sacrificial MOF-derived MnNi hydroxide for high energy storage supercapacitor electrodes via DFT-based quantum capacitance study

   Article • Heliyon, January 2025, Elsevier

   WILLIAM GODDARD

9. 
   A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn

   Article • Journal of Chemical Theory and Computation, December 2024, American Chemical Society (ACS)

   WILLIAM GODDARD

10. 
    In Operando Diagnosis of Site Density and Turnover Changes of Fe-N-C Cathodes in Oxygen Electroreduction

    Article • ECS Meeting Abstracts, November 2024, The Electrochemical Society

    WILLIAM GODDARD

11. 
    Parameterization and quantification of two key operando physio-chemical descriptors for water-assisted electro-catalytic organic oxidation

    Article • Nature Communications, November 2024, Springer Science + Business Media

    WILLIAM GODDARD

12. 
    Predicted Current Density Response Versus Applied Potential for Five Crystallographic IrO2 Facets: Comparison with Thin Film Experiment

    Article • ECS Meeting Abstracts, November 2024, The Electrochemical Society

    WILLIAM GODDARD

13. 
    Agonist activation to open the Gα subunit of the GPCR–G protein precoupled complex defines functional agonist activation of TAS2R5

    Article • Proceedings of the National Academy of Sciences, November 2024, Proceedings of the National Academy of Sciences

    WILLIAM GODDARD

14. 
    How Rigid Are Anthranilamide Molecular Electrets?

    Article • The Journal of Physical Chemistry B, November 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

15. 
    Methanol Formation in Hyperthermal Oxygen Collisions with Methane Clathrate Ice

    Article • The Journal of Physical Chemistry A, November 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

16. 
    The Reaction Mechanism and Rates at Ru Single-Atom Catalysts for Hydrogenation of Biomass BHMF to Produce BHMTHF for Renewable Polymers

    Article • Journal of the American Chemical Society, November 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

17. 
    Low pKa Phosphido-Boranes Capture Carbon Dioxide with Exceptional Strength: DFT Predictions Followed by Experimental Validation

    Article • The Journal of Physical Chemistry Letters, October 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

18. 
    Steviol rebaudiosides bind to four different sites of the human sweet taste receptor (T1R2/T1R3) complex explaining confusing experiments

    Article • Communications Chemistry, October 2024, Springer Science + Business Media

    WILLIAM GODDARD

19. 
    Optimizing QLED Performance and Stability via the Surface Modification of PEDOT:PSS Experimental Insights and DFT Calculations

    Article • ACS Applied Materials & Interfaces, October 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

20. 
    Experimental Validation of the Neurotrophic Factor-α1 Binding Site on the Serotonin Receptor 1E (HTR1E) Responsible for β-Arrestin Activation and Subsequent Neuroprotection

    Article • ACS Omega, September 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

21. 
    The G Protein-First Mechanism for Activation of the Class B Glucagon-like Peptide 1 Receptor Coupled to N-Terminal Domain-Mediated Conformational Progression

    Article • Journal of the American Chemical Society, September 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

22. 
    Ligand-Dependent and G Protein-Dependent Properties for the Sweet Taste Heterodimer, TAS1R2/1R3

    Article • The Journal of Physical Chemistry B, September 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

23. 
    Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations

    Article • ACS Applied Materials & Interfaces, August 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

24. 
    Modular MPS3-Based Frameworks for Superionic Conduction of Monovalent and Multivalent Ions

    Article • Journal of the American Chemical Society, August 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

25. 
    Non-aqueous alkoxide-mediated electrochemical carbon capture

    Article • Nature Energy, August 2024, Springer Science + Business Media

    WILLIAM GODDARD

26. 
    Modeling Stochastic Kinetics of Cathodic Cu Surface Corrosion and Ionic Interaction in Nanoscopic Water Pools

    Article • ECS Meeting Abstracts, August 2024, The Electrochemical Society

    WILLIAM GODDARD

27. 
    A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments

    Article • The Journal of Chemical Physics, July 2024, American Institute of Physics

    WILLIAM GODDARD

28. 
    Reaction Mechanism of Rapid CO Electroreduction to Propylene and Cyclopropane (C3+) over Triple Atom Catalysts

    Article • ACS Applied Materials & Interfaces, June 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

29. 
    Hexa-Fe(III) Carboxylate Complexes Facilitate Aerobic Hydrocarbon Oxidative Functionalization: Rh Catalyzed Oxidative Coupling of Benzene and Ethylene to Form Styrene

    Article • ACS Catalysis, June 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

30. 
    Detailed Reaction Kinetics for Hydrocarbon Fuels: The Development and Application of the ReaxFFCHO-S22 Force Field for C/H/O Systems with Enhanced Accuracy

    Article • The Journal of Physical Chemistry A, June 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

31. 
    Copper(II) coordination to the intrinsically disordered region of SARS-CoV-2 Nsp1

    Article • Proceedings of the National Academy of Sciences, May 2024, Proceedings of the National Academy of Sciences

    WILLIAM GODDARD

32. 
    A High‐Entropy Single‐Atom Catalyst Toward Oxygen Reduction Reaction in Acidic and Alkaline Conditions

    Article • Advanced Science, April 2024, Wiley

    WILLIAM GODDARD

33. 
    Molecular Dynamics Investigations of Dienolate [4 + 2] Reactions

    Article • Journal of the American Chemical Society, April 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

34. 
    Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters

    Article • The Journal of Physical Chemistry A, April 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

35. 
    Deformation Mechanisms of Clathrate tI-Na2ZnSn5

    Article • The Journal of Physical Chemistry C, April 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

36. 
    Facet-Dependent Oxygen Evolution Reaction Activity of IrO2 from Quantum Mechanics and Experiments

    Article • Journal of the American Chemical Society, April 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

37. 
    Enhancing Multifunctionality: Optimal Properties of Iron-Oxide-Reinforced Polyvinylidene Difluoride Unveiled Through Full Atom Molecular Dynamics Simulations

    Article • Langmuir, April 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

38. 
    Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials

    Article • Journal of Chemical Theory and Computation, March 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

39. 
    Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations

    Article • JACS Au, March 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

40. 
    CO2-Promoted Electrocatalytic Reduction of Chlorinated Hydrocarbons

    Article • Journal of the American Chemical Society, March 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

41. 
    2D Metal/Graphene and 2D Metal/Graphene/Metal Systems for Electrocatalytic Conversion of CO2 to Formic Acid

    Article • Angewandte Chemie, February 2024, Wiley

    WILLIAM GODDARD

42. 
    2D Metal/Graphene and 2D Metal/Graphene/Metal Systems for Electrocatalytic Conversion of CO2 to Formic Acid

    Article • Angewandte Chemie, February 2024, Wiley

    WILLIAM GODDARD

43. 
    Electrochemical Nitrate Reduction Catalyzed by Two-Dimensional Transition Metal Borides

    Article • The Journal of Physical Chemistry Letters, February 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

44. 
    High-Energy-Density Material with Magnetically Modulated Ignition

    Article • Journal of the American Chemical Society, February 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

45. 
    How Permanent Are the Permanent Macrodipoles of Anthranilamide Bioinspired Molecular Electrets?

    Article • Journal of the American Chemical Society, January 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

46. 
    Methotrexate Inhibits the Binding of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Receptor Binding Domain to the Host-Cell Angiotensin-Converting Enzyme-2 (ACE-2) Receptor

    Article • ACS Pharmacology & Translational Science, January 2024, American Chemical Society (ACS)

    WILLIAM GODDARD

47. 
    DFT screening of dual-atom catalysts on carbon nanotubes for enhanced oxygen reduction reaction and oxygen evolution reaction: comparing dissociative and associative mechanisms

    Article • Journal of Materials Chemistry A, January 2024, Royal Society of Chemistry

    WILLIAM GODDARD

48. 
    Dual role of hBN as an artificial solid–electrolyte interface layer for safe zinc metal anodes

    Article • Journal of Materials Chemistry A, January 2024, Royal Society of Chemistry

    WILLIAM GODDARD

49. 
    The spectroscopy of hydride in single crystals of SrTiO3 perovskite

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    WILLIAM GODDARD

50. 
    Fully activated structure of the sterol-bound Smoothened GPCR-Gi protein complex

    Article • Proceedings of the National Academy of Sciences, November 2023, Proceedings of the National Academy of Sciences

    WILLIAM GODDARD

51. 
    Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations

    Article • The Journal of Physical Chemistry C, November 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

52. 
    Discovery of 3-Phenyl Indazole-Based Novel Chemokine-like Receptor 1 Antagonists for the Treatment of Psoriasis

    Article • Journal of Medicinal Chemistry, October 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

53. 
    Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns

    Article • The Journal of Chemical Physics, October 2023, American Institute of Physics

    WILLIAM GODDARD

54. 
    Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry B, October 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

55. 
    Unravelling the complex causality behind Fe–N–C degradation in fuel cells

    Article • Nature Catalysis, September 2023, Springer Science + Business Media

    WILLIAM GODDARD

56. 
    CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study

    Article • Journal of the American Chemical Society, September 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

57. 
    Structure and Molecular Mechanism of Signaling for the Glucagon-like Peptide-1 Receptor Bound to Gs Protein and Exendin-P5 Biased Agonist

    Article • Journal of the American Chemical Society, September 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

58. 
    Origins of Enhanced Enantioselectivity in the Pd-Catalyzed Decarboxylative Allylic Alkylation of N-Benzoyl Lactams

    Article • Catalysts, August 2023, MDPI AG

    WILLIAM GODDARD

59. 
    Promoting Hydrogen Evolution and Oxidation by Reconstructing Hydrogen-Bonding Network of Interfacial Water

    Article • ECS Meeting Abstracts, August 2023, The Electrochemical Society

    WILLIAM GODDARD

60. 
    Rational Design of Graphene-Supported Single Atom Catalysts for High Performance Lithium-Oxygen Batteries

    Article • ECS Meeting Abstracts, August 2023, The Electrochemical Society

    WILLIAM GODDARD

61. 
    Activation of light alkanes at room temperature and ambient pressure

    Article • Nature Catalysis, July 2023, Springer Science + Business Media

    WILLIAM GODDARD

62. 
    Pd(II) and Rh(I) Catalytic Precursors for Arene Alkenylation: Comparative Evaluation of Reactivity and Mechanism Based on Experimental and Computational Studies

    Article • Journal of the American Chemical Society, July 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

63. 
    Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations

    Article • ACS Applied Materials & Interfaces, June 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

64. 
    The dynamics of agonist-β2-adrenergic receptor activation induced by binding of GDP-bound Gs protein

    Article • Nature Chemistry, June 2023, Springer Science + Business Media

    WILLIAM GODDARD

65. 
    A Surrogate Machine Learning Model for the Design of Single-Atom Catalyst on Carbon and Porphyrin Supports towards Electrochemistry

    Article • The Journal of Physical Chemistry C, May 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

66. 
    Divergent Catalysis: Catalytic Asymmetric [4+2] Cycloaddition of Palladium Enolates

    Article • Journal of the American Chemical Society, May 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

67. 
    Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations

    Article • ACS Applied Materials & Interfaces, May 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

68. 
    Rhodium-Catalyzed Alkenylation of Arenes with Multi-Substituted Olefins: Comparison of Selectivity and Reaction Rate as a Function of Olefin Identity

    Article • Organometallics, May 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

69. 
    Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry

    Article • ACS Catalysis, April 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

70. 
    Hydrodynamics Change Tafel Slopes in Electrochemical CO2 Reduction on Copper

    Article • ACS Energy Letters, April 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

71. 
    Predicted structure and cell signaling of TAS2R14 reveal receptor hyper-flexibility for detecting diverse bitter tastes

    Article • iScience, April 2023, Elsevier

    WILLIAM GODDARD

72. 
    Discovery and Binding Mechanism of Pyrazoloisoquinoline-Based Novel β-Arrestin Inverse Agonists of the Kappa-Opioid Receptor

    Article • Journal of Medicinal Chemistry, March 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

73. 
    Predicted Three-Dimensional Structure of the GCR1 Putative GPCR in Arabidopsis thaliana and Its Binding to Abscisic Acid and Gibberellin A1

    Article • Journal of Agricultural and Food Chemistry, March 2023, American Chemical Society (ACS)

    WILLIAM GODDARD

74. 
    Grand Canonical Quantum Mechanics with Applications to Mechanisms and Rates for Electrocatalysis

    Article • Topics in Catalysis, March 2023, Springer Science + Business Media

    WILLIAM GODDARD

75. 
    Intermediate-state-trapped mutants pinpoint G protein-coupled receptor conformational allostery

    Article • Nature Communications, March 2023, Springer Science + Business Media

    WILLIAM GODDARD

76. 
    In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

    Article • The Journal of Chemical Physics, February 2023, American Institute of Physics

    WILLIAM GODDARD

77. 
    Behavior of Hydrogarnet‐Type Defects in Hydrous Stishovite at Various Temperatures and Pressures

    Article • Journal of Geophysical Research Solid Earth, January 2023, American Geophysical Union (AGU)

    WILLIAM GODDARD

78. 
    The kinetics and potential dependence of the hydrogen evolution reaction optimized for the basal-plane Te vacancy site of MoTe2

    Article • Chem Catalysis, January 2023, Elsevier

    WILLIAM GODDARD

79. 
    Multivalent optical cycling centers: towards control of polyatomics with multi-electron degrees of freedom

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    WILLIAM GODDARD

80. 
    Reaction mechanism and kinetics of oxygen reduction reaction on the iron–nickel dual atom catalyst

    Article • Journal of Materials Chemistry A, January 2023, Royal Society of Chemistry

    WILLIAM GODDARD

81. 
    Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    WILLIAM GODDARD

82. 
    Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene

    Article • Nature Nanotechnology, December 2022, Springer Science + Business Media

    WILLIAM GODDARD

83. 
    Phosphine Modulation for Enhanced CO2 Capture: Quantum Mechanics Predictions of New Materials

    Article • The Journal of Physical Chemistry Letters, November 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

84. 
    Investigations of an Unexpected [2+2] Photocycloaddition in the Synthesis of (−)-Scabrolide A from Quantum Mechanics Calculations

    Article • The Journal of Organic Chemistry, October 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

85. 
    Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kinetics

    Article • Proceedings of the National Academy of Sciences, September 2022, Proceedings of the National Academy of Sciences

    WILLIAM GODDARD

86. 
    Capping Arene Ligated Rhodium-Catalyzed Olefin Hydrogenation: A Model Study of the Ligand Influence on a Catalytic Process That Incorporates Oxidative Addition and Reductive Elimination

    Article • Organometallics, September 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

87. 
    Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery

    Article • The Journal of Physical Chemistry Letters, August 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

88. 
    Highly Selective Electrocatalytic Oxidation of Amines to Nitriles Assisted by Water Oxidation on Metal-Doped α-Ni(OH)2

    Article • Journal of the American Chemical Society, August 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

89. 
    G protein coupling and activation of the metabotropic GABAB heterodimer

    Article • Nature Communications, August 2022, Springer Science + Business Media

    WILLIAM GODDARD

90. 
    Unraveling the capacitive effect in the vacancy-heterostructure WTe2/MoTe2 for hydrogen evolution reaction by the grand canonical potential kinetics

    Article • International Journal of Hydrogen Energy, August 2022, Elsevier

    WILLIAM GODDARD

91. 
    Reaction Mechanism Underlying Pd(II)-Catalyzed Oxidative Coupling of Ethylene and Benzene to Form Styrene: Identification of a Cyclic Mono-PdII Bis-CuII Complex as the Active Catalyst

    Article • Organometallics, July 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

92. 
    Selective Signal Capture from Multidimensional GPCR Outputs with Biased Agonists: Progress Towards Novel Drug Development

    Article • Molecular Diagnosis & Therapy, May 2022, Springer Science + Business Media

    WILLIAM GODDARD

93. 
    Selective Enhancement of Methane Formation in Electrochemical CO2 Reduction Enabled by a Raman-Inactive Oxygen-Containing Species on Cu

    Article • ACS Catalysis, May 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

94. 
    The mechanism for ligand activation of the GPCR–G protein complex

    Article • Proceedings of the National Academy of Sciences, April 2022, Proceedings of the National Academy of Sciences

    WILLIAM GODDARD

95. 
    Compression Induced Deformation Twinning Evolution in Liquid-Like Cu2Se

    Article • ACS Applied Materials & Interfaces, April 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

96. 
    Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design

    Article • Accounts of Chemical Research, April 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

97. 
    Biased β-Agonists Favoring Gs over β-Arrestin for Individualized Treatment of Obstructive Lung Disease

    Article • Journal of Personalized Medicine, February 2022, MDPI AG

    WILLIAM GODDARD

98. 
    Experimental and Theoretical Comparison of Potential-dependent Methylation on Chemically Exfoliated WS2 and MoS2

    Article • ACS Applied Materials & Interfaces, February 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

99. 
    Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations

    Article • ACS Applied Materials & Interfaces, January 2022, American Chemical Society (ACS)

    WILLIAM GODDARD

100. 
     Deformation and Failure Mechanisms of Thermoelectric Type-I Clathrate Ba8Au6Ge40

     Article • ACS Applied Materials & Interfaces, January 2022, American Chemical Society (ACS)

     WILLIAM GODDARD

101. 
     In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2

     Article • Topics in Catalysis, January 2022, Springer Science + Business Media

     WILLIAM GODDARD

102. 
     Reaction mechanism and kinetics for N2 reduction to ammonia on the Fe–Ru based dual-atom catalyst

     Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

     WILLIAM GODDARD

103. 
     Structural, dynamic, and diffusion properties of a Li6(PS4)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor

     Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

     WILLIAM GODDARD

104. 
     The L–G phase transition in binary Cu–Zr metallic liquids

     Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

     WILLIAM GODDARD

105. 
     Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N2 Reduction to NH3 on Fe Surfaces via Density Functional Theory

     Article • The Journal of Physical Chemistry C, December 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

106. 
     First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals

     Article • The Journal of Physical Chemistry Letters, December 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

107. 
     Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain

     Article • ACS Applied Materials & Interfaces, November 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

108. 
     Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe2 and WTe2 Based on Grand Canonical Potential Kinetics

     Article • ACS Applied Materials & Interfaces, November 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

109. 
     Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics

     Article • Journal of the American Chemical Society, October 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

110. 
     Synergic Effects in the Activation of the Sweet Receptor GPCR Heterodimer for Various Sweeteners Predicted Using Molecular Metadynamics Simulations

     Article • Journal of Agricultural and Food Chemistry, October 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

111. 
     Predicted Structure of Fully Activated Tas1R3/1R3′ Homodimer Bound to G Protein and Natural Sugars: Structural Insights into G Protein Activation by a Class C Sweet Taste Homodimer with Natural Sugars

     Article • Journal of the American Chemical Society, September 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

112. 
     Interfacial Interactions in a Model Composite Material: Insights into α → β Phase Transition of the Magnetite Reinforced Poly(Vinylidene Fluoride) Systems by All-Atom Molecular Dynamics Simulation

     Article • The Journal of Physical Chemistry C, September 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

113. 
     Structures and Agonist Binding Sites of Bitter Taste Receptor TAS2R5 Complexed with Gi Protein and Validated against Experiment

     Article • The Journal of Physical Chemistry Letters, September 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

114. 
     Entropic Stabilization of Water at Graphitic Interfaces

     Article • The Journal of Physical Chemistry Letters, September 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

115. 
     Dramatic Change in the Step Edges of the Cu(100) Electrocatalyst upon Exposure to CO: Operando Observations by Electrochemical STM and Explanation Using Quantum Mechanical Calculations

     Article • ACS Catalysis, September 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

116. 
     Models for the behavior of boron carbide in extreme dynamic environments

     Article • Journal of the American Ceramic Society, September 2021, Wiley

     WILLIAM GODDARD

117. 
     Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon

     Article • The Journal of Physical Chemistry C, August 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

118. 
     Rhodium and Iridium Complexes Bearing “Capping Arene” Ligands: Synthesis and Characterization

     Article • Organometallics, August 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

119. 
     Identifying the Imperative Role of Metal–Olefin Interactions in Catalytic C–O Reductive Elimination from Nickel(II)

     Article • ACS Catalysis, August 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

120. 
     Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods

     Article • Journal of the American Chemical Society, July 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

121. 
     Shear induced deformation twinning evolution in thermoelectric InSb

     Article • npj Computational Materials, July 2021, Springer Science + Business Media

     WILLIAM GODDARD

122. 
     Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO2 Reduction to CO Using a Surface Additive

     Article • ACS Catalysis, July 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

123. 
     Role of Ferryl Ion Intermediates in Fast Fenton Chemistry on Aqueous Microdroplets

     Article • Environmental Science & Technology, July 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

124. 
     Predictions of Chemical Shifts for Reactive Intermediates in CO2 Reduction under Operando Conditions

     Article • ACS Applied Materials & Interfaces, June 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

125. 
     Double‐Exchange‐Induced in situ Conductivity in Nickel‐Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution

     Article • Angewandte Chemie, June 2021, Wiley

     WILLIAM GODDARD

126. 
     Double‐Exchange‐Induced in situ Conductivity in Nickel‐Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution

     Article • Angewandte Chemie, June 2021, Wiley

     WILLIAM GODDARD

127. 
     CO 2 reduction on pure Cu produces only H 2 after subsurface O is depleted: Theory and experiment

     Article • Proceedings of the National Academy of Sciences, June 2021, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD, WILLIAM GODDARD

128. 
     Predicted Operando Polymerization at Lithium Anode via Boron Insertion

     Article • ACS Energy Letters, June 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

129. 
     Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation

     Article • The Journal of Chemical Physics, May 2021, American Institute of Physics

     WILLIAM GODDARD

130. 
     Functionalization of RhIII–Me Bonds: Use of “Capping Arene” Ligands to Facilitate Me–X Reductive Elimination

     Article • Organometallics, May 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

131. 
     Mechanistic Studies of Styrene Production from Benzene and Ethylene Using [(η2-C2H4)2Rh(μ-OAc)]2 as Catalyst Precursor: Identification of a Bis-RhI Mono-CuII Complex As the Ca...

     Article • ACS Catalysis, April 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

132. 
     Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method

     Article • The Journal of Physical Chemistry Letters, March 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

133. 
     Diverse Phases of Carbonaceous Materials from Stochastic Simulations

     Article • ACS Nano, March 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

134. 
     Selective Activation of Propane Using Intermediates Generated during Water Oxidation

     Article • Journal of the American Chemical Society, March 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

135. 
     Self‐assembly mechanism of PEG‐b‐PCL and PEG‐b‐PBO‐b‐PCL amphiphilic copolymer micelles in aqueous solution from coarse grain modeling

     Article • Journal of Polymer Science, March 2021, Wiley

     WILLIAM GODDARD

136. 
     Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts – A tribute to Robert Grasselli

     Article • Catalysis Today, March 2021, Elsevier

     WILLIAM GODDARD

137. 
     Hedgehog proteins create a dynamic cholesterol interface

     Article • PLOS One, February 2021, PLOS

     WILLIAM GODDARD

138. 
     Operando Electrochemical Spectroscopy for CO on Cu(100) at pH 1 to 13: Validation of Grand Canonical Potential Predictions

     Article • ACS Catalysis, February 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

139. 
     Spatiotemporal Temperature and Pressure in Thermoplasmonic Gold Nanosphere–Water Systems

     Article • ACS Nano, February 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

140. 
     Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface

     Article • Journal of the American Chemical Society, February 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

141. 
     Reduction of N2 to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics

     Article • The Journal of Physical Chemistry Letters, February 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

142. 
     The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface

     Article • The Journal of Physical Chemistry Letters, January 2021, American Chemical Society (ACS)

     WILLIAM GODDARD

143. 
     Pulse Reverse Protocol for efficient suppression of dendritic micro-structures in rechargeable batteries

     Article • Electrochimica Acta, January 2021, Elsevier

     WILLIAM GODDARD

144. 
     Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics

     Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

     WILLIAM GODDARD

145. 
     Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces

     Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

     WILLIAM GODDARD

146. 
     Predicted structure of fully activated human bitter taste receptor TAS2R4 complexed with G protein and agonists

     Article • QRB Discovery, January 2021, Cambridge University Press

     WILLIAM GODDARD

147. 
     The G protein-first activation mechanism of opioid receptors by Gi protein and agonists

     Article • QRB Discovery, January 2021, Cambridge University Press

     WILLIAM GODDARD

148. 
     Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-LixVOPO4 Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries

     Article • The Journal of Physical Chemistry C, December 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

149. 
     Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis

     Article • ACS Nano, December 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

150. 
     London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers

     Article • The Journal of Physical Chemistry Letters, December 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

151. 
     Correction to “Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp3)–C(sp3) Cross-Coupling”

     Article • Journal of the American Chemical Society, December 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

152. 
     Discovery of Dramatically Improved Ammonia Synthesis Catalysts through Hierarchical High-Throughput Catalyst Screening of the Fe(211) Surface

     Article • Chemistry of Materials, November 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

153. 
     Compressed Intermetallic PdCu for Enhanced Electrocatalysis

     Article • ACS Energy Letters, November 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

154. 
     The Transition Metal Catalyzed [π2s + π2s + σ2s + σ2s] Pericyclic Reaction: Woodward–Hoffmann Rules, Aromaticity, and Electron Flow

     Article • Journal of the American Chemical Society, October 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

155. 
     Sulfated glycans engage the Ang–Tie pathway to regulate vascular development

     Article • Nature Chemical Biology, October 2020, Springer Science + Business Media

     WILLIAM GODDARD

156. 
     New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis

     Article • Topics in Catalysis, September 2020, Springer Science + Business Media

     WILLIAM GODDARD

157. 
     Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor

     Article • Proceedings of the National Academy of Sciences, June 2020, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

158. 
     Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane

     Article • Journal of the American Chemical Society, May 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

159. 
     Synergy between a Silver–Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation

     Article • ACS Applied Materials & Interfaces, May 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

160. 
     Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

     Article • Nature Communications, May 2020, Springer Science + Business Media

     WILLIAM GODDARD

161. 
     Use of Ligand Steric Properties to Control the Thermodynamics and Kinetics of Oxidative Addition and Reductive Elimination with Pincer-Ligated Rh Complexes

     Article • Organometallics, May 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

162. 
     Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 Times Better than Pt

     Article • Journal of the American Chemical Society, April 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

163. 
     Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide

     Article • The Journal of Physical Chemistry C, April 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

164. 
     Si-Doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures

     Article • Journal of the American Chemical Society, April 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

165. 
     Effects of Surface Roughness on the Electrochemical Reduction of CO2 over Cu

     Article • ACS Energy Letters, March 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

166. 
     Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating One to Three Metals, with Application to CO2 Reduction Electrocatalysis for the Two-Metal Case

     Article • The Journal of Physical Chemistry Letters, March 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

167. 
     The atomistic level structure for the activated human κ-opioid receptor bound to the full Gi protein and the MP1104 agonist

     Article • Proceedings of the National Academy of Sciences, March 2020, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

168. 
     Permeation of CO2 and N2 through glassy poly(dimethyl phenylene) oxide under steady‐ and presteady‐state conditions

     Article • Journal of Polymer Science, February 2020, Wiley

     WILLIAM GODDARD

169. 
     Synergetic Evolution of Sacrificial Bonds and Strain-Induced Defects Facilitating Large Deformation of the Bi2Te3 Semiconductor

     Article • ACS Applied Energy Materials, February 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

170. 
     Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

     Article • The Journal of Chemical Physics, January 2020, American Institute of Physics

     WILLIAM GODDARD

171. 
     Predicted Optimal Bifunctional Electrocatalysts for the Hydrogen Evolution Reaction and the Oxygen Evolution Reaction Using Chalcogenide Heterostructures Based on Machine Learning Analysis of in Silico Quantum Mechanics Based High Throughput Screening

     Article • The Journal of Physical Chemistry Letters, January 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

172. 
     First-Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase

     Article • The Journal of Physical Chemistry Letters, January 2020, American Chemical Society (ACS)

     WILLIAM GODDARD

173. 
     Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics

     Article • Journal of Catalysis, January 2020, Elsevier

     WILLIAM GODDARD

174. 
     A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles

     Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

     WILLIAM GODDARD

175. 
     The Mechanism of Deformation and Failure of In4Se3 Based Thermoelectric Materials

     Article • ACS Applied Energy Materials, December 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

176. 
     Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

     Article • The Journal of Chemical Physics, October 2019, American Institute of Physics

     Julius Oppenheim, Mohamed Rizk, WILLIAM GODDARD

177. 
     Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries

     Article • Physical Review E, October 2019, American Physical Society (APS)

     WILLIAM GODDARD

178. 
     Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions

     Article • The Journal of Physical Chemistry Letters, October 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

179. 
     Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

     Article • The Journal of Physical Chemistry Letters, September 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

180. 
     Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds

     Article • Proceedings of the National Academy of Sciences, September 2019, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

181. 
     Interfaces and mixing: Nonequilibrium transport across the scales

     Article • Proceedings of the National Academy of Sciences, September 2019, Proceedings of the National Academy of Sciences

     Snezhana Abarzhi, WILLIAM GODDARD

182. 
     CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone

     Article • Journal of the American Chemical Society, September 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

183. 
     Formation of carbon–nitrogen bonds in carbon monoxide electrolysis

     Article • Nature Chemistry, August 2019, Springer Science + Business Media

     WILLIAM GODDARD

184. 
     Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane

     Article • Nature Communications, July 2019, Springer Science + Business Media

     WILLIAM GODDARD

185. 
     Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

     Article • The Journal of Physical Chemistry Letters, July 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

186. 
     Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from Quantum-Mechanics-Based Hierarchical High-Throughput Catalyst Screening

     Article • The Journal of Physical Chemistry C, June 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

187. 
     Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations

     Article • Journal of the American Chemical Society, June 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

188. 
     DFT Mechanistic Study of Methane Mono-Esterification by Hypervalent Iodine Alkane Oxidation Process

     Article • The Journal of Physical Chemistry C, May 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

189. 
     Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

     Article • Nature Communications, April 2019, Springer Science + Business Media

     WILLIAM GODDARD

190. 
     Effectively Increased Efficiency for Electroreduction of Carbon Monoxide Using Supported Polycrystalline Copper Powder Electrocatalysts

     Article • ACS Catalysis, April 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

191. 
     Initial Steps in Forming the Electrode–Electrolyte Interface: H2O Adsorption and Complex Formation on the Ag(111) Surface from Combining Quantum Mechanics Calculations and Ambient Pressure X-ray Photoelectron Spectroscopy

     Article • Journal of the American Chemical Society, April 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

192. 
     Electrocatalysis at Organic–Metal Interfaces: Identification of Structure–Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces

     Article • Journal of the American Chemical Society, March 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

193. 
     Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β-HMX to δ-HMX

     Article • The Journal of Physical Chemistry C, March 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

194. 
     Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

     Article • Proceedings of the National Academy of Sciences, March 2019, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

195. 
     First principles predicting enhanced ductility of boride carbide through magnesium microalloying

     Article • Journal of the American Ceramic Society, February 2019, Wiley

     WILLIAM GODDARD

196. 
     Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters

     Article • Inorganic Chemistry, February 2019, American Chemical Society (ACS)

     WILLIAM GODDARD

197. 
     Effect of Co doping on mechanism and kinetics of ammonia synthesis on Fe(1 1 1) surface

     Article • Journal of Catalysis, February 2019, Elsevier

     WILLIAM GODDARD

198. 
     Liquid water is a dynamic polydisperse branched polymer

     Article • Proceedings of the National Academy of Sciences, January 2019, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

199. 
     Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics

     Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

     WILLIAM GODDARD

200. 
     Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

     Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

     WILLIAM GODDARD

201. 
     Reply to the ‘Comment on “The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface”’ by A. J. Colussi and S. Enami, Chem. Sci., 2019, 10, DOI: 10.1039/c9sc00991d

     Article • Chemical Science, January 2019, Royal Society of Chemistry

     WILLIAM GODDARD

202. 
     The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface

     Article • Chemical Science, January 2019, Royal Society of Chemistry

     WILLIAM GODDARD

203. 
     The PX Motif of DNA Binds Specifically to Escherichia coli DNA Polymerase I

     Article • Biochemistry, December 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

204. 
     A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials

     Article • Advanced Materials, December 2018, Wiley

     WILLIAM GODDARD

205. 
     Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State

     Article • Journal of the American Chemical Society, December 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

206. 
     Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a “Capping Arene” Ligand: Access to Aerobic Catalysis

     Article • Journal of the American Chemical Society, November 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

207. 
     QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis

     Article • Journal of the American Chemical Society, November 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

208. 
     Polarizable Charge Equilibration Model for Transition-Metal Elements

     Article • The Journal of Physical Chemistry A, November 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

209. 
     Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning

     Article • ACS Energy Letters, November 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

210. 
     Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics

     Article • Journal of the American Chemical Society, November 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

211. 
     The quantum mechanics-based polarizable force field for water simulations

     Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

     WILLIAM GODDARD

212. 
     Analysis of dynamics, stability, and flow fields' structure of an accelerated hydrodynamic discontinuity with interfacial mass flux by a general matrix method

     Article • Physics of Plasmas, November 2018, American Institute of Physics

     Snezhana Abarzhi, WILLIAM GODDARD

213. 
     Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration

     Article • Macromolecules, October 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

214. 
     Neighboring Component Effect in a Tri-stable [2]Rotaxane

     Article • Journal of the American Chemical Society, September 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

215. 
     First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition

     Article • Proceedings of the National Academy of Sciences, September 2018, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

216. 
     Ductile deformation mechanism in semiconductor α-Ag2S

     Article • npj Computational Materials, August 2018, Springer Science + Business Media

     WILLIAM GODDARD

217. 
     Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields

     Article • Proceedings of the National Academy of Sciences, August 2018, Proceedings of the National Academy of Sciences

     Snezhana Abarzhi, WILLIAM GODDARD

218. 
     In Silico Optimization of Organic–Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution

     Article • The Journal of Physical Chemistry C, August 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

219. 
     First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

     Article • Proceedings of the National Academy of Sciences, August 2018, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

220. 
     Free Energy Landscape of Sodium Solvation into Graphite

     Article • The Journal of Physical Chemistry C, July 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

221. 
     Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products

     Article • Journal of the American Chemical Society, July 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

222. 
     Mixed-Valence Superstructure Assembled from a Mixed-Valence Host–Guest Complex

     Article • Journal of the American Chemical Society, June 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

223. 
     Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

     Article • Journal of the American Chemical Society, May 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

224. 
     Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates

     Article • The Journal of Physical Chemistry Letters, May 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

225. 
     Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

     Article • Proceedings of the National Academy of Sciences, May 2018, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

226. 
     In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction

     Article • Journal of the American Chemical Society, May 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

227. 
     Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

     Article • Journal of the American Chemical Society, April 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

228. 
     Mechanism of Hydrocarbon Functionalization by an Iodate/Chloride System: The Role of Ester Protection

     Article • ACS Catalysis, March 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

229. 
     pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics

     Article • Macromolecules, March 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

230. 
     Grain Boundaries Softening Thermoelectric Oxide BiCuSeO

     Article • ACS Applied Materials & Interfaces, February 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

231. 
     Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide

     Article • ACS Applied Materials & Interfaces, January 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

232. 
     Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic–Inorganic Perovskites

     Article • Journal of the American Chemical Society, January 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

233. 
     Structure and Properties of Boron-Very-Rich Boron Carbides: B12 Icosahedra Linked through Bent CBB Chains

     Article • The Journal of Physical Chemistry C, January 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

234. 
     Tellurium: Fast Electrical and Atomic Transport along the Weak Interaction Direction

     Article • Journal of the American Chemical Society, January 2018, American Chemical Society (ACS)

     WILLIAM GODDARD

235. 
     Asymmetric twins in boron rich boron carbide

     Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

     WILLIAM GODDARD

236. 
     Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

     Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

     WILLIAM GODDARD

237. 
     Ordered three-fold symmetric graphene oxide/buckled graphene/graphene heterostructures on MgO(111) by carbon molecular beam epitaxy

     Article • Journal of Materials Chemistry C, January 2018, Royal Society of Chemistry

     WILLIAM GODDARD

238. 
     Predicted detonation properties at the Chapman–Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics

     Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

     WILLIAM GODDARD

239. 
     Reaction mechanisms and sensitivity of silicon nitrocarbamate and related systems from quantum mechanics reaction dynamics

     Article • Journal of Materials Chemistry A, January 2018, Royal Society of Chemistry

     WILLIAM GODDARD

240. 
     The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

     Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

     WILLIAM GODDARD

241. 
     The 3D Structure of Human DP Prostaglandin G-Protein-Coupled Receptor Bound to Cyclopentanoindole Antagonist, Predicted Using the DuplexBiHelix Modification of the GEnSeMBLE Method

     Article • Journal of Chemical Theory and Computation, December 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

242. 
     Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth

     Article • Proceedings of the National Academy of Sciences, December 2017, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

243. 
     Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides

     Article • ACS Applied Materials & Interfaces, November 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

244. 
     The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges

     Article • The Journal of Physical Chemistry C, October 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

245. 
     Dual-Phase Mechanism for the Catalytic Conversion of n-Butane to Maleic Anhydride by the Vanadyl Pyrophosphate Heterogeneous Catalyst

     Article • The Journal of Physical Chemistry C, October 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

246. 
     Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold–Iron Core–Shell Nanoparticles

     Article • Journal of the American Chemical Society, October 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

247. 
     Correction to Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents

     Article • ACS Catalysis, September 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

248. 
     Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst

     Article • Inorganic Chemistry, September 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

249. 
     Mechanical-Bond-Protected, Air-Stable Radicals

     Article • Journal of the American Chemical Society, September 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

250. 
     Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

     Article • Journal of the American Chemical Society, August 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

251. 
     Ductility in Crystalline Boron Subphosphide (B12P2) for Large Strain Indentation

     Article • The Journal of Physical Chemistry C, July 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

252. 
     Multilayer Two-Dimensional Water Structure Confined in MoS2

     Article • The Journal of Physical Chemistry C, July 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

253. 
     Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles

     Article • The Journal of Physical Chemistry Letters, July 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

254. 
     Subsurface oxide plays a critical role in CO 2 activation by Cu(111) surfaces to form chemisorbed CO 2 , the first step in reduction of CO 2

     Article • Proceedings of the National Academy of Sciences, June 2017, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

255. 
     Cu metal embedded in oxidized matrix catalyst to promote CO 2 activation and CO dimerization for electrochemical reduction of CO 2

     Article • Proceedings of the National Academy of Sciences, June 2017, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

256. 
     Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface

     Article • ACS Energy Letters, May 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

257. 
     Probing the C–O Bond-Formation Step in Metalloporphyrin-Catalyzed C–H Oxygenation Reactions

     Article • ACS Catalysis, May 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

258. 
     Improved Ductility of B12 Icosahedra-based Superhard Materials through Icosahedral Slip

     Article • The Journal of Physical Chemistry C, May 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

259. 
     Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb3

     Article • Chemistry of Materials, April 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

260. 
     Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

     Article • The Journal of Chemical Physics, March 2017, American Institute of Physics

     WILLIAM GODDARD

261. 
     Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

     Article • The Journal of Chemical Physics, March 2017, American Institute of Physics

     WILLIAM GODDARD

262. 
     Nanotwins soften boron-rich boron carbide (B13C2)

     Article • Applied Physics Letters, March 2017, American Institute of Physics

     WILLIAM GODDARD

263. 
     Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane

     Article • Journal of the American Chemical Society, March 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

264. 
     Size-Matched Radical Multivalency

     Article • Journal of the American Chemical Society, March 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

265. 
     Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe

     Article • Chemistry of Materials, February 2017, American Chemical Society (ACS)

     WILLIAM GODDARD

266. 
     Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists

     Article • Proceedings of the National Academy of Sciences, February 2017, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

267. 
     Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

     Article • Proceedings of the National Academy of Sciences, February 2017, Proceedings of the National Academy of Sciences

     WILLIAM GODDARD

268. 
     Atomic H-Induced Mo2C Hybrid as an Active and Stable Bifunctional Electrocatalyst

     Article • ACS Nano, January 2017, American Chemical Society (ACS)

     Prof. James M Tour, WILLIAM GODDARD

269. 
     Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds

     Article • Journal of Materials Chemistry A, January 2017, Royal Society of Chemistry

     Prof G Jeffrey Snyder, WILLIAM GODDARD

270. 
     Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells

     Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

     WILLIAM GODDARD

271. 
     Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts

     Article • Energy & Environmental Science, January 2017, Royal Society of Chemistry

     WILLIAM GODDARD

272. 
     The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory

     Article • Dalton Transactions, January 2017, Royal Society of Chemistry

     WILLIAM GODDARD

273. 
     The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface

     Article • Journal of the American Chemical Society, December 2016, American Chemical Society (ACS)

     WILLIAM GODDARD

274. 
     Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)

     Article • Journal of the American Chemical Society, December 2016, American Chemical Society (ACS)

     WILLIAM GODDARD

275. 
     Nucleation of Graphene Layers on Magnetic Oxides: Co3O4(111) and Cr2O3(0001) from Theory and Experiment

     Article • The Journal of Physical Chemistry Letters, December 2016, American Chemical Society (ACS)

     WILLIAM GODDARD

276. 
     Computational Design of a Pincer Phosphinito Vanadium ((OPO)V) Propane Monoxygenation Homogeneous Catalyst Based on the Reduction-Coupled Oxo Activation (ROA) Mechanism

     Article • ACS Catalysis, December 2016, American Chemical Society (ACS)

     WILLIAM GODDARD