All Stories

  1. Δ-Learning of High-Fidelity Electronic Structure Using Graph Neural Networks with Modified Node-Level Features

    Article • ACS Materials Letters, November 2025, American Chemical Society (ACS)

    Charles Musgrave

  2. Tuning Rashba Splitting for Bright Ground-State Excitons in 2D CsPbBr3 Perovskites through Structural Distortions

    Article • ACS Nano, August 2025, American Chemical Society (ACS)

    Charles Musgrave

  3. A data-driven framework to accelerate the discovery of hybrid cathode materials for metal-based batteries

    Article • Journal of Materials Chemistry A, January 2025, Royal Society of Chemistry

    Charles Musgrave

  4. Prediction of Potential-Dependent Kinetics for the Electrocatalytic Reduction of CO2 to CO over Ti@4N-Gr

    Article • ACS Electrochemistry, November 2024, American Chemical Society (ACS)

    Charles Musgrave

  5. Elucidating the Interplay between Symmetry Distortions in Passivated MAPbI3 and the Rashba Splitting Effect

    Article • ACS Nano, November 2024, American Chemical Society (ACS)

    Charles Musgrave

  6. An updated review and perspective on efficient hydrogen generation via solar thermal water splitting

    Article • Wiley Interdisciplinary Reviews Energy and Environment, July 2024, Wiley

    Charles Musgrave

  7. Computationally Guided Discovery of Mixed Mn/Ni Perovskites for Solar Thermochemical Hydrogen Production at High H2 Conversion

    Article • Chemistry of Materials, May 2024, American Chemical Society (ACS)

    Charles Musgrave

  8. Insights into Electrochemical CO2 Reduction on Metallic and Oxidized Tin Using Grand-Canonical DFT and In Situ ATR-SEIRA Spectroscopy

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

    Charles Musgrave

  9. Mapping the Binary Covalent Alloy Space to Pursue Superior Nitrogen Reduction Reaction Catalysts

    Article • Advanced Energy Materials, May 2024, Wiley

    Charles Musgrave

  10. Tailoring the Near-Surface Environment of Rh Single-Atom Catalysts for Selective CO2 Hydrogenation

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

    Charles Musgrave

  11. Accurate Prediction of HSE06 Band Structures for a Diverse Set of Materials Using Δ-Learning

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

    Charles Musgrave

  12. Revised Nitrogen Reduction Scaling Relations from Potential-Dependent Modeling of Chemical and Electrochemical Steps

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

    Charles Musgrave

  13. Computationally Accelerated Discovery and Experimental Demonstration of High-Performance Materials for Advanced Solar Thermochemical Hydrogen Production

    Article • July 2023, Office of Scientific and Technical Information (OSTI)

    Charles Musgrave

  14. Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory

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

    Charles Musgrave

  15. How the Bioinspired Fe2Mo6S8 Chevrel Breaks Electrocatalytic Nitrogen Reduction Scaling Relations

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

    Charles Musgrave

  16. Ab initio screening of refractory nitrides and carbides for high temperature hydrogen permeation barriers

    Article • Journal of Nuclear Materials, May 2022, Elsevier

    Charles Musgrave

  17. Bond-Valence Parameterization for the Accurate Description of DFT Energetics

    Article • Journal of Chemical Theory and Computation, April 2022, American Chemical Society (ACS)

    Charles Musgrave

  18. A Computational Framework to Accelerate the Discovery of Perovskites for Solar Thermochemical Hydrogen Production: Identification of Gd Perovskite Oxide Redox Mediators

    Article • Advanced Functional Materials, March 2022, Wiley

    Charles Musgrave

  19. Redox Defect Thermochemistry of FeAl2O4 Hercynite in Water Splitting from First-Principles Methods

    Article • Chemistry of Materials, January 2022, American Chemical Society (ACS)

    Charles Musgrave

  20. Predicting Oxygen Off-Stoichiometry and Hydrogen Incorporation in Complex Perovskite Oxides

    Article • Chemistry of Materials, January 2022, American Chemical Society (ACS)

    Charles Musgrave

  21. Surface Hydrides on Fe2P Electrocatalyst Reduce CO2 at Low Overpotential: Steering Selectivity to Ethylene Glycol

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

    Charles Musgrave

  22. Relocation and reinforcement of the adhesive/composite interface with spontaneous amine-peroxide interfacial polymerization

    Article • Dental Materials, December 2021, Elsevier

    Charles Musgrave

  23. Altering Linear Scaling Relationships on Metal Catalysts via Ligand–Adsorbate Hydrogen Bonding

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

    Charles Musgrave

  24. Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory

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

    Charles Musgrave

  25. Visible-Light Photoinitiation of (Meth)acrylate Polymerization with Autonomous Post-conversion

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

    Charles Musgrave

  26. Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides

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

    Charles Musgrave

  27. Kinetics of Hydride Transfer from Catalytic Metal-Free Hydride Donors to CO 2

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

    Charles Musgrave

  28. Computational and Experimental Evaluation of Peroxide Oxidants for Amine–Peroxide Redox Polymerization

    Article • Macromolecules, November 2020, American Chemical Society (ACS)

    Charles Musgrave

  29. Computationally Predicted High-Throughput Free-Energy Phase Diagrams for the Discovery of Solid-State Hydrogen Storage Reactions

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

    Charles Musgrave

  30. Correction to “Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing”

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

    Charles Musgrave

  31. Modified Single Iteration Synchronous-Transit Approach to Bound Diffusion Barriers for Solid-State Reactions

    Article • Journal of Chemical Theory and Computation, August 2020, American Chemical Society (ACS)

    Charles Musgrave

  32. A Synergistic Approach to Unraveling the Thermodynamic Stability of Binary and Ternary Chevrel Phase Sulfides

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

    Charles Musgrave

  33. Stabilizing Hydrogen Adsorption through Theory-Guided Chalcogen Substitution in Chevrel-Phase Mo6X8 (X=S, Se, Te) Electrocatalysts

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

    Charles Musgrave

  34. High-Efficiency Radical Photopolymerization Enhanced by Autonomous Dark Cure

    Article • Macromolecules, July 2020, American Chemical Society (ACS)

    Charles Musgrave

  35. High‐Throughput Analysis of Materials for Chemical Looping Processes

    Article • Advanced Energy Materials, June 2020, Wiley

    Charles Musgrave

  36. Predicting Spinel Disorder and Its Effect on Oxygen Transport Kinetics in Hercynite

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

    Charles Musgrave

  37. Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing

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

    Charles Musgrave

  38. Highly dispersed Co deposited on Al2O3 particles via CoCp2 + H2 ALD

    Article • Nanotechnology, February 2020, Institute of Physics Publishing

    Charles Musgrave

  39. Mn-Based Molecular Catalysts for the Electrocatalytic Disproportionation of CO2 into CO and CO32–

    Article • ACS Catalysis, January 2020, American Chemical Society (ACS)

    Charles Musgrave

  40. Metalloradical intermediates in electrocatalytic reduction of CO2 to CO: Mn versus Re bis-N-heterocyclic carbene pincers

    Article • Dalton Transactions, January 2020, Royal Society of Chemistry

    Charles Musgrave

  41. Nonuniform Growth of Sub-2 Nanometer Atomic Layer Deposited Alumina Films on Lithium Nickel Manganese Cobalt Oxide Cathode Battery Materials

    Article • ACS Applied Nano Materials, October 2019, American Chemical Society (ACS)

    Charles Musgrave

  42. Enhancing Au/TiO2 Catalyst Thermostability and Coking Resistance with Alkyl Phosphonic-Acid Self-Assembled Monolayers

    Article • ACS Applied Materials & Interfaces, October 2019, American Chemical Society (ACS)

    Charles Musgrave

  43. Independent Control of Singlet Oxygen and Radical Generation via Irradiation of a Two-Color Photosensitive Molecule

    Article • Macromolecules, June 2019, American Chemical Society (ACS)

    Charles Musgrave

  44. High-Throughput Equilibrium Analysis of Active Materials for Solar Thermochemical Ammonia Synthesis

    Article • ACS Applied Materials & Interfaces, March 2019, American Chemical Society (ACS)

    Charles Musgrave

  45. Rational Design of Efficient Amine Reductant Initiators for Amine–Peroxide Redox Polymerization

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

    Charles Musgrave

  46. New tolerance factor to predict the stability of perovskite oxides and halides

    Article • Science Advances, February 2019, American Association for the Advancement of Science

    Charles Musgrave

  47. The role of decomposition reactions in assessing first-principles predictions of solid stability

    Article • npj Computational Materials, January 2019, Springer Science + Business Media

    Charles Musgrave

  48. Importance of proton-coupled electron transfer in cathodic regeneration of organic hydrides

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

    Charles Musgrave

  49. Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate

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

    Charles Musgrave

  50. Renewable Hydride Donors for the Catalytic Reduction of CO2: A Thermodynamic and Kinetic Study

    Article • The Journal of Physical Chemistry B, October 2018, American Chemical Society (ACS)

    Charles Musgrave

  51. Dynamic and Responsive DNA-like Polymers

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

    Charles Musgrave

  52. The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry

    Article • Advanced Functional Materials, August 2018, Wiley

    Charles Musgrave

  53. Amine Induced Retardation of the Radical-Mediated Thiol–Ene Reaction via the Formation of Metastable Disulfide Radical Anions

    Article • The Journal of Organic Chemistry, February 2018, American Chemical Society (ACS)

    Charles Musgrave

  54. Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy

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

    Charles Musgrave

  55. Thermodynamic and kinetic hydricities of metal-free hydrides

    Article • Chemical Society Reviews, January 2018, Royal Society of Chemistry

    Charles Musgrave

  56. Controlling the Surface Reactivity of Titania via Electronic Tuning of Self-Assembled Monolayers

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

    Charles Musgrave

  57. Dihydropteridine/Pteridine as a 2H+/2e– Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study

    Article • The Journal of Physical Chemistry B, April 2017, American Chemical Society (ACS)

    Charles Musgrave

  58. Organocatalyzed atom transfer radical polymerization driven by visible light

    Article • Science, March 2016, American Association for the Advancement of Science

    Charles Musgrave

  59. ChemInform Abstract: Catalytic Reduction of CO2by Renewable Organohydrides

    Article • ChemInform, February 2016, Wiley

    Charles Musgrave

  60. First-Principles Analysis of Cation Diffusion in Mixed Metal Ferrite Spinels

    Article • Chemistry of Materials, January 2016, American Chemical Society (ACS)

    Charles Musgrave

  61. Catalytic Reduction of CO2by Renewable Organohydrides

    Article • The Journal of Physical Chemistry Letters, December 2015, American Chemical Society (ACS)

    Charles Musgrave

  62. Mechanisms of LiCoO 2 Cathode Degradation by Reaction with HF and Protection by Thin Oxide Coatings

    Article • ACS Applied Materials & Interfaces, November 2015, American Chemical Society (ACS)

    Charles Musgrave

  63. Mechanism of hydrofluoric acid formation in ethylene carbonate electrolytes with fluorine salt additives

    Article • Journal of Power Sources, November 2015, Elsevier

    Charles Musgrave

  64. Solvent Control of Surface Plasmon-Mediated Chemical Deposition of Au Nanoparticles from Alkylgold Phosphine Complexes

    Article • ACS Applied Materials & Interfaces, June 2015, American Chemical Society (ACS)

    Charles Musgrave

  65. Growth and Characterization of Al 2 O 3 Atomic Layer Deposition Films on sp 2 -Graphitic Carbon Substrates Using NO 2 /Trimethylaluminum Pretreatment

    Article • ACS Applied Materials & Interfaces, June 2015, American Chemical Society (ACS)

    Charles Musgrave

  66. Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides

    Article • The Journal of Physical Chemistry Letters, May 2015, American Chemical Society (ACS)

    Charles Musgrave

  67. A review and perspective of efficient hydrogen generation via solar thermal water splitting

    Article • Wiley Interdisciplinary Reviews Energy and Environment, May 2015, Wiley

    Charles Musgrave

  68. Extracting Kinetic Information from Complex Gas–Solid Reaction Data

    Article • Industrial & Engineering Chemistry Research, April 2015, American Chemical Society (ACS)

    Charles Musgrave

  69. Charge Storage in Cation Incorporated α-MnO 2

    Article • Chemistry of Materials, February 2015, American Chemical Society (ACS)

    Charles Musgrave

  70. Predicting the solar thermochemical water splitting ability and reaction mechanism of metal oxides: a case study of the hercynite family of water splitting cycles

    Article • Energy & Environmental Science, January 2015, Royal Society of Chemistry

    Charles Musgrave

  71. Electronic and dielectric properties of Ruddlesden–Popper type and Magnéli type SrTiO3

    Article • Computational Materials Science, January 2015, Elsevier

    Charles Musgrave

  72. Sodium Charge Storage in Thin Films of MnO 2 Derived by Electrochemical Oxidation of MnO Atomic Layer Deposition Films

    Article • Journal of The Electrochemical Society, January 2015, The Electrochemical Society

    Charles Musgrave

  73. Increasing the Photocatalytic Activity of Anatase TiO 2 through B, C, and N Doping

    Article • The Journal of Physical Chemistry C, November 2014, American Chemical Society (ACS)

    Charles Musgrave

  74. Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide Sr x La 1– x Mn y Al 1– y O 3

    Article • Chemistry of Materials, November 2014, American Chemical Society (ACS)

    Charles Musgrave

  75. Reduction of CO2 to Methanol Catalyzed by a Biomimetic Organo-Hydride Produced from Pyridine

    Article • Journal of the American Chemical Society, November 2014, American Chemical Society (ACS)

    Charles Musgrave

  76. Visible-Light Organic Photocatalysis for Latent Radical-Initiated Polymerization via 2e–/1H+ Transfers: Initiation with Parallels to Photosynthesis

    Article • Journal of the American Chemical Society, May 2014, American Chemical Society (ACS)

    Charles Musgrave

  77. Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics

    Article • Energy & Environmental Science, January 2014, Royal Society of Chemistry

    Ryan O'Hayre, Charles Musgrave

  78. Evidence for hydrogen two-level systems in atomic layer deposition oxides

    Article • Applied Physics Letters, October 2013, American Institute of Physics

    Charles Musgrave

  79. Mechanistic Basis for High Stereoselectivity and Broad Substrate Scope in the (salen)Co(III)-Catalyzed Hydrolytic Kinetic Resolution

    Article • Journal of the American Chemical Society, October 2013, American Chemical Society (ACS)

    Charles Musgrave

  80. Roles of the Lewis Acid and Base in the Chemical Reduction of CO2 Catalyzed by Frustrated Lewis Pairs

    Article • Inorganic Chemistry, August 2013, American Chemical Society (ACS)

    Charles Musgrave

  81. Bulk and Surface Tunneling Hydrogen Defects in Alumina

    Article • Physical Review Letters, August 2013, American Physical Society (APS)

    Charles Musgrave

  82. Efficient Generation of H2 by Splitting Water with an Isothermal Redox Cycle

    Article • Science, August 2013, American Association for the Advancement of Science

    Charles Musgrave

  83. The Effect of N and B Doping on Graphene and the Adsorption and Migration Behavior of Pt Atoms

    Article • The Journal of Physical Chemistry C, May 2013, American Chemical Society (ACS)

    Charles Musgrave

  84. A Correlated Electron View of Singlet Fission

    Article • Accounts of Chemical Research, February 2013, American Chemical Society (ACS)

    Charles Musgrave

  85. Mechanism of Homogeneous Reduction of CO2 by Pyridine: Proton Relay in Aqueous Solvent and Aromatic Stabilization

    Article • Journal of the American Chemical Society, December 2012, American Chemical Society (ACS)

    Charles Musgrave

  86. Growth of Pt Particles on the Anatase TiO2(101) Surface

    Article • The Journal of Physical Chemistry C, May 2012, American Chemical Society (ACS)

    Charles Musgrave

  87. Effect of Surface Deposited Pt on the Photoactivity of TiO2

    Article • The Journal of Physical Chemistry C, April 2012, American Chemical Society (ACS)

    Charles Musgrave

  88. Theoretical Modeling of ALD Processes

    Article • November 2011, Wiley

    Charles Musgrave

  89. Atomic Layer Deposition of Tantalum Nitride Using A Novel Precursor

    Article • The Journal of Physical Chemistry C, May 2011, American Chemical Society (ACS)

    Charles Musgrave

  90. Reactions of Amino Acids on the Si(100)-2×1 Surface

    Article • The Journal of Physical Chemistry C, March 2011, American Chemical Society (ACS)

    Charles Musgrave

  91. Dynamic Mechanisms for Ammonia Borane Thermolysis in Solvent: Deviation from Gas-Phase Minimum-Energy Pathways

    Article • The Journal of Physical Chemistry Letters, January 2011, American Chemical Society (ACS)

    Charles Musgrave

  92. Effects of Water and Formic Acid Adsorption on the Electronic Structure of Anatase TiO2(101)

    Article • The Journal of Physical Chemistry C, January 2011, American Chemical Society (ACS)

    Charles Musgrave

  93. Molecular Layer Deposition of Conductive Hybrid Organic-Inorganic Thin Films Using Diethylzinc and Hydroquinone

    Article • January 2011, The Electrochemical Society

    Charles Musgrave

  94. Simultaneous Two-Hydrogen Transfer as a Mechanism for Efficient CO2 Reduction

    Article • Inorganic Chemistry, August 2010, American Chemical Society (ACS)

    Charles Musgrave

  95. Singlet fission in pentacene through multi-exciton quantum states

    Article • Nature Chemistry, June 2010, Springer Science + Business Media

    Charles Musgrave

  96. Reaction Mechanism, Bonding, and Thermal Stability of 1-Alkanethiols Self-Assembled on Halogenated Ge Surfaces

    Article • Langmuir, April 2010, American Chemical Society (ACS)

    Charles Musgrave

  97. Effect of interface structure on the Ru on HfO2 work function

    Article • Journal of Materials Science, February 2010, Springer Science + Business Media

    Charles Musgrave

  98. Excited states of methylene from quantum Monte Carlo

    Article • The Journal of Chemical Physics, September 2009, American Institute of Physics

    Charles Musgrave

  99. Catalytic Dehydrogenation of Ammonia Borane at Ni Monocarbene and Dicarbene Catalysts

    Article • Inorganic Chemistry, June 2009, American Chemical Society (ACS)

    Charles Musgrave

  100. The Role of Free N‐Heterocyclic Carbene (NHC) in the Catalytic Dehydrogenation of Ammonia–Borane in the Nickel NHC System

    Article • Angewandte Chemie, March 2009, Wiley

    Charles Musgrave

  101. The Role of Free N‐Heterocyclic Carbene (NHC) in the Catalytic Dehydrogenation of Ammonia–Borane in the Nickel NHC System

    Article • Angewandte Chemie, March 2009, Wiley

    Charles Musgrave

  102. Formation of Alkanethiolate Self-Assembled Monolayers at Halide-Terminated Ge Surfaces

    Article • Langmuir, January 2009, American Chemical Society (ACS)

    Charles Musgrave

  103. Oligomerization and Autocatalysis of NH2BH2 with Ammonia−Borane

    Article • Inorganic Chemistry, January 2009, American Chemical Society (ACS)

    Charles Musgrave

  104. Atomic Layer Deposition of Hafnium Oxide from Hafnium Chloride and Water

    Article • Journal of the American Chemical Society, August 2008, American Chemical Society (ACS)

    Charles Musgrave

  105. Adsorption of Organic Matter at Mineral/Water Interfaces: 7. ATR-FTIR and Quantum Chemical Study of Lactate Interactions with Hematite Nanoparticles

    Article • Langmuir, June 2008, American Chemical Society (ACS)

    Charles Musgrave

  106. Quantum dot properties in the multiband envelope-function approximation using boundary conditions based upon first-principles quantum calculations

    Article • Physical Review B, May 2008, American Physical Society (APS)

    Charles Musgrave

  107. Catalyzed Dehydrogenation of Ammonia–Borane by Iridium Dihydrogen Pincer Complex Differs from Ethane Dehydrogenation

    Article • Angewandte Chemie, October 2007, Wiley

    Charles Musgrave

  108. Catalyzed Dehydrogenation of Ammonia–Borane by Iridium Dihydrogen Pincer Complex Differs from Ethane Dehydrogenation

    Article • Angewandte Chemie, October 2007, Wiley

    Charles Musgrave

  109. The role of ammonia in atomic layer deposition of tungsten nitride

    Article • Applied Physics Letters, April 2007, American Institute of Physics

    Charles Musgrave

  110. Attachment of Alanine and Arginine to the Ge(100)-2×1 Surface

    Article • The Journal of Physical Chemistry C, February 2007, American Chemical Society (ACS)

    Charles Musgrave

  111. Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations

    Article • The Journal of Physical Chemistry A, February 2007, American Chemical Society (ACS)

    Charles Musgrave

  112. A Detailed Theoretical Study of the Mechanism and Energetics of Methane to Methanol Conversion by Cisplatin and Catalytica

    Article • Organometallics, January 2007, American Chemical Society (ACS)

    Charles Musgrave

  113. Carbon Dioxide Reduction by Pincer Rhodium η2-Dihydrogen Complexes:  Hydrogen-Binding Modes and Mechanistic Studies by Density Functional Theory Calculations

    Article • Organometallics, December 2006, American Chemical Society (ACS)

    Charles Musgrave, Dr Etsuko Fujita

  114. First-Principles Investigation of Hydroxylated Monoclinic HfO2 Surfaces

    Article • Chemistry of Materials, July 2006, American Chemical Society (ACS)

    Charles Musgrave

  115. Density Functional Theory Calculations of Ti−TEMPO Complexes:  Influence of Ancillary Ligation on the Strength of the Ti−O Bond

    Article • Organometallics, June 2006, American Chemical Society (ACS)

    Charles Musgrave

  116. Non-growth ligand exchange reactions in atomic layer deposition of HfO2

    Article • Chemical Physics Letters, April 2006, Elsevier

    Charles Musgrave

  117. First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces

    Article • Physical Review B, March 2006, American Physical Society (APS)

    Charles Musgrave

  118. First-principles calculation of free Si(100) surface impurity enrichment

    Article • Applied Physics Letters, November 2005, American Institute of Physics

    Charles Musgrave

  119. Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces

    Article • Langmuir, November 2005, American Chemical Society (ACS)

    Charles Musgrave

  120. First-principles calculation of intrinsic defect formation volumes in silicon

    Article • Physical Review B, November 2005, American Physical Society (APS)

    Charles Musgrave

  121. Predicting ionic conductivity of solid oxide fuel cell electrolyte from first principles

    Article • Journal of Applied Physics, November 2005, American Institute of Physics

    Charles Musgrave

  122. A chemical mechanism for nitrogen incorporation into HfO2 ALD films using ammonia and alkylamide as precursors

    Article • Surface Science, October 2005, Elsevier

    Charles Musgrave

  123. In-Situ Infrared Spectroscopy and Density Functional Theory Modeling of Hafnium Alkylamine Adsorption on Si−OH and Si−H Surfaces

    Article • Chemistry of Materials, September 2005, American Chemical Society (ACS)

    Charles Musgrave

  124. Atomic layer deposition of high-κ dielectrics on nitrided silicon surfaces

    Article • Applied Physics Letters, May 2005, American Institute of Physics

    Charles Musgrave

  125. Atomic layer deposition of hafnium nitrides using ammonia and alkylamide precursors

    Article • Chemical Physics Letters, May 2005, Elsevier

    Charles Musgrave

  126. Initial Nitridation of the Ge(100)-2 × 1 Surface by Ammonia

    Article • Langmuir, April 2005, American Chemical Society (ACS)

    Charles Musgrave

  127. Homolysis of Weak Ti−O Bonds:  Experimental and Theoretical Studies of Titanium Oxygen Bonds Derived from Stable Nitroxyl Radicals

    Article • Journal of the American Chemical Society, February 2005, American Chemical Society (ACS)

    Charles Musgrave

  128. Quantum Chemistry Based Statistical Mechanical Model of Hydrogen Desorption from Si(100)-2 × 1, Ge(100)-2 × 1, and SiGe Alloy Surfaces

    Article • The Journal of Physical Chemistry B, November 2004, American Chemical Society (ACS)

    Charles Musgrave

  129. Adsorption of organic matter at mineral/water interfaces: I. ATR-FTIR spectroscopic and quantum chemical study of oxalate adsorbed at boehmite/water and corundum/water interfaces

    Article • Geochimica et Cosmochimica Acta, November 2004, Elsevier

    Charles Musgrave

  130. Atomic Layer Deposition of HfO2 Using Alkoxides as Precursors

    Article • The Journal of Physical Chemistry B, August 2004, American Chemical Society (ACS)

    Charles Musgrave

  131. Initial Oxidation and Hydroxylation of the Ge(100)-2×1 Surface by Water and Hydrogen Peroxide

    Article • Langmuir, August 2004, American Chemical Society (ACS)

    Charles Musgrave

  132. Surface reaction mechanisms for atomic layer deposition of silicon nitride

    Article • Surface Science, May 2004, Elsevier

    Charles Musgrave

  133. A Density Functional Theory Study on the Effect of Ge Alloying on Hydrogen Desorption from SiGe Alloy Surfaces

    Article • The Journal of Physical Chemistry B, April 2004, American Chemical Society (ACS)

    Charles Musgrave

  134. A Quantum Chemical Study of the Atomic Layer Deposition of Al2O3 Using AlCl3 and H2O as Precursors

    Article • The Journal of Physical Chemistry B, April 2004, American Chemical Society (ACS)

    Charles Musgrave

  135. Calculating Cumulene/Poly-yne Isomerization Energies

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Charles Musgrave

  136. A quantum chemical study of ZrO2 atomic layer deposition growth reactions on the SiO2 surface

    Article • Surface Science, February 2004, Elsevier

    Charles Musgrave

  137. A DFT Study of the Al2O3 Atomic Layer Deposition on SAMs:  Effect of SAM Termination

    Article • Chemistry of Materials, February 2004, American Chemical Society (ACS)

    Charles Musgrave

  138. Indirect adsorbate–adsorbate interactions mediated through the surface electronic structure of the Si(100) surface

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Charles Musgrave

  139. Reactions of Nitriles at Semiconductor Surfaces

    Article • The Journal of Physical Chemistry B, October 2003, American Chemical Society (ACS)

    Charles Musgrave

  140. Quantum Chemical Study of Zirconium Oxide Deposition on the Si(100)−(2×1) Surface

    Article • The Journal of Physical Chemistry B, August 2003, American Chemical Society (ACS)

    Charles Musgrave

  141. Kinetic lattice Monte Carlo simulations of processes on the silicon (100) surface

    Article • Physica E Low-dimensional Systems and Nanostructures, July 2003, Elsevier

    Charles Musgrave

  142. Reactions of Cyclic Aliphatic and Aromatic Amines on Ge(100)-2×1 and Si(100)-2×1

    Article • The Journal of Physical Chemistry B, May 2003, American Chemical Society (ACS)

    Charles Musgrave

  143. Competition and Selectivity in the Reaction of Nitriles on Ge(100)−2×1

    Article • Journal of the American Chemical Society, April 2003, American Chemical Society (ACS)

    Charles Musgrave

  144. Temperature and pressure dependence of the reaction of OH and CO: Master equation modeling on a high‐level potential energy surface

    Article • International Journal of Chemical Kinetics, January 2003, Wiley

    Charles Musgrave

  145. A shock tube study of the reaction NH2 + CH4 → NH3 + CH3 and comparison with transition state theory

    Article • International Journal of Chemical Kinetics, January 2003, Wiley

    Charles Musgrave

  146. Atomic layer deposition of hafnium oxide: A detailed reaction mechanism from first principles

    Article • The Journal of Chemical Physics, August 2002, American Institute of Physics

    Charles Musgrave

  147. Quantum chemical study of the elementary reactions in zirconium oxide atomic layer deposition

    Article • Applied Physics Letters, July 2002, American Institute of Physics

    Charles Musgrave

  148. Competition and Selectivity of Organic Reactions on Semiconductor Surfaces:  Reaction of Unsaturated Ketones on Si(100)-2×1 and Ge(100)-2×1

    Article • Journal of the American Chemical Society, July 2002, American Chemical Society (ACS)

    Charles Musgrave

  149. A quantum chemical study of the self-directed growth mechanism of styrene and propylene molecular nanowires on the silicon (100) 2×1 surface

    Article • The Journal of Chemical Physics, June 2002, American Institute of Physics

    Charles Musgrave

  150. Quantum chemical study of the mechanism of aluminum oxide atomic layer deposition

    Article • Applied Physics Letters, May 2002, American Institute of Physics

    Charles Musgrave

  151. Atomistic mechanism of the initial oxidation of the clean Si(100)-(2×1) surface by O2 and SiO2 decomposition

    Article • The Journal of Chemical Physics, April 2002, American Institute of Physics

    Charles Musgrave

  152. Proton Transfer Reactions on Semiconductor Surfaces

    Article • Journal of the American Chemical Society, March 2002, American Chemical Society (ACS)

    Charles Musgrave

  153. Mechanism of atomic layer deposition of SiO2 on the silicon (100)-2×1 surface using SiCl4 and H2O as precursors

    Article • Journal of Applied Physics, March 2002, American Institute of Physics

    Charles Musgrave

  154. Density Functional Theory Study of Atomic Nitrogen on the Si(100)−(2 × 1) Surface

    Article • The Journal of Physical Chemistry B, February 2002, American Chemical Society (ACS)

    Charles Musgrave

  155. Modeling Copper Diffusion in Silicon Oxide, Nitride, and Carbide

    Article • MRS Proceedings, January 2002, Springer Science + Business Media

    Charles Musgrave

  156. The mechanism of HF/H2O chemical etching of SiO2

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    Charles Musgrave

  157. Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation

    Article • The Journal of Chemical Physics, December 2001, American Institute of Physics

    Charles Musgrave

  158. Theoretical study of the chemical vapor deposition of (100) silicon from silane

    Article • December 2001, American Physical Society (APS)

    Charles Musgrave

  159. Topological Disorder and Reactivity of Borosilicate Glasses:  Quantum Chemical Calculations and 17O and 11B NMR Study

    Article • The Journal of Physical Chemistry B, November 2001, American Chemical Society (ACS)

    Charles Musgrave

  160. Example of a Thermodynamically Controlled Reaction on a Semiconductor Surface:  Acetone on Ge(100)-2 × 1

    Article • The Journal of Physical Chemistry B, November 2001, American Chemical Society (ACS)

    Charles Musgrave

  161. Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies

    Article • Faraday Discussions, November 2001, Royal Society of Chemistry

    Charles Musgrave

  162. DFT Study of the Adsorption of Chlorosilanes on the Si(100)-2 × 1 Surface

    Article • The Journal of Physical Chemistry B, November 2001, American Chemical Society (ACS)

    Charles Musgrave

  163. Ab initio study of the initial growth mechanism of silicon nitride on Si ( 100 ) − ( 2 × 1 ) using NH 3

    Article • October 2001, American Physical Society (APS)

    Charles Musgrave

  164. The effect of an electric field on the chemical vapour deposition of (100) diamond

    Article • Nanotechnology, August 2001, Institute of Physics Publishing

    Charles Musgrave

  165. Reactions of methylamines at the Si(100)-2×1 surface

    Article • The Journal of Chemical Physics, June 2001, American Institute of Physics

    Charles Musgrave

  166. Effect of a Methyl-Protecting Group on the Adsorption of Pyrrolidine on Si(100)-2 × 1

    Article • The Journal of Physical Chemistry B, March 2001, American Chemical Society (ACS)

    Charles Musgrave

  167. Use of Quantum Methods with Transition State Theory:  Application to H-Atom Metathesis Reactions

    Article • The Journal of Physical Chemistry A, January 2001, American Chemical Society (ACS)

    Charles Musgrave

  168. A density functional theory study of the nonlocal effects of NH3 adsorption and dissociation on Si(100)-(2×1)

    Article • Surface Science, December 2000, Elsevier

    Charles Musgrave

  169. A theoretical study of the chemical vapor deposition of (100) diamond: An explanation for the slow growth of the (100) surface

    Article • The Journal of Chemical Physics, November 2000, American Institute of Physics

    Charles Musgrave

  170. Ab Initio Study of Adsorption and Decomposition of NH3 on Si(100)-(2×1)

    Article • The Journal of Physical Chemistry B, February 2000, American Chemical Society (ACS)

    Charles Musgrave

  171. A Theoretical Study of the Structure and Thermochemistry of 1,3-Butadiene on the Ge/Si(100)-2 × 1 Surface

    Article • The Journal of Physical Chemistry A, November 1999, American Chemical Society (ACS)

    Charles Musgrave

  172. Cycloaddition of Cyclopentadiene and Dicyclopentadiene on Si(100)-2×1:  Comparison of Monomer and Dimer Adsorption

    Article • The Journal of Physical Chemistry B, July 1999, American Chemical Society (ACS)

    Charles Musgrave

  173. Theoretical study of the Cl-passivated Si(111) surface

    Article • Surface Science, June 1999, Elsevier

    Charles Musgrave

  174. The surface-radical-surface-olefin recombination step for CVD growth of diamond. Calculation of the rate constant from first principles

    Article • Chemical Physics Letters, December 1995, Elsevier

    Charles Musgrave

  175. Hessian biased force field for polysilane polymers

    Article • The Journal of Physical Chemistry B, September 1995, American Chemical Society (ACS)

    Charles Musgrave