Charles Musgrave

Q: What Schools Are Affiliated With Charles Musgrave

Charles Musgrave is affiliated with the following schools: University of Colorado Boulder, University of California, Berkeley, California Institute of Technology, Stanford University, University of Seville, University of Colorado

Charles Musgrave's AcademicInfluence.com Rankings

Charles Musgrave

Chemistry

#2147

World Rank

#3010

Historical Rank

#682

USA Rank

chemistry Degrees

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Chemistry

Charles Musgrave's Degrees

PhD Chemistry Stanford University
Masters Chemistry Stanford University
Bachelors Chemistry University of California, Berkeley

Why Is Charles Musgrave Influential?

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According to Wikipedia, Charles Musgrave is an American chemist, engineer and materials scientist. He won the 1993 Foresight Institute Feynman Prize in Nanotechnology. He earned his Ph.D. at the California Institute of Technology in 1994, his B.S. at the University of California at Berkeley and was a postdoctoral fellow at the Massachusetts Institute of Technology. He previously taught chemical engineering and materials science and engineering at Stanford University and chemistry at Harvard University. He currently teaches at the University of Colorado, Boulder, where he is professor, associate dean for graduate education in the college of engineering and applied science and served as the chair of the department of chemical and biological engineering from 2016 to 2020.

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Charles Musgrave's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Comparison of DFT methods for molecular orbital eigenvalue calculations. (2007) (617)
New tolerance factor to predict the stability of perovskite oxides and halides (2018) (511)
Organocatalyzed atom transfer radical polymerization driven by visible light (2016) (486)
Singlet fission in pentacene through multi-exciton quantum states. (2010) (334)
Efficient Generation of H2 by Splitting Water with an Isothermal Redox Cycle (2013) (272)
Organocatalyzed Atom Transfer Radical Polymerization Using N-Aryl Phenoxazines as Photoredox Catalysts. (2016) (228)
Quantum chemical study of the mechanism of aluminum oxide atomic layer deposition (2002) (170)
Catalyzed dehydrogenation of ammonia-borane by iridium dihydrogen pincer complex differs from ethane dehydrogenation. (2007) (168)
A review and perspective of efficient hydrogen generation via solar thermal water splitting (2016) (167)
Intramolecular Charge Transfer and Ion Pairing in N,N-Diaryl Dihydrophenazine Photoredox Catalysts for Efficient Organocatalyzed Atom Transfer Radical Polymerization. (2017) (157)
Predicting ionic conductivity of solid oxide fuel cell electrolyte from first principles (2005) (155)
Mechanism of homogeneous reduction of CO2 by pyridine: proton relay in aqueous solvent and aromatic stabilization. (2013) (146)
A correlated electron view of singlet fission. (2013) (138)
Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation (2001) (130)
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 (2004) (125)
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry (2018) (118)
Proton transfer reactions on semiconductor surfaces. (2002) (115)
Reactions of methylamines at the Si(100)-2×1 surface (2001) (102)
Charge Storage in Cation Incorporated α-MnO2 (2014) (102)
The role of free N-heterocyclic carbene (NHC) in the catalytic dehydrogenation of ammonia-borane in the nickel NHC system. (2009) (100)
Mechanistic basis for high stereoselectivity and broad substrate scope in the (salen)Co(III)-catalyzed hydrolytic kinetic resolution. (2013) (95)
Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics (2014) (91)
The mechanism of HF/H2O chemical etching of SiO2 (2002) (90)
Oligomerization and autocatalysis of NH2BH2 with ammonia-borane. (2009) (90)
Effect of Surface Deposited Pt on the Photoactivity of TiO2 (2012) (90)
Role of Pyridine as a Biomimetic Organo-Hydride for Homogeneous Reduction of CO2 to Methanol (2014) (85)
Reduction of CO2 to methanol catalyzed by a biomimetic organo-hydride produced from pyridine. (2014) (84)
Atomic layer deposition of hafnium oxide: A detailed reaction mechanism from first principles (2002) (84)
Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide SrxLa1–xMnyAl1–yO3 (2014) (82)
Bistable and photoswitchable states of matter (2018) (82)
Ab Initio Study of Adsorption and Decomposition of NH3 on Si(100)-(2×1) (2000) (78)
A DFT study of the Al2O3 atomic layer deposition on SAMs: Effect of SAM termination (2004) (78)
Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides. (2015) (78)
Mechanisms of LiCoO2 Cathode Degradation by Reaction with HF and Protection by Thin Oxide Coatings. (2015) (77)
A density functional theory study of the nonlocal effects of NH3 adsorption and dissociation on Si(100)-(2×1) (2000) (71)
First-principles calculation of intrinsic defect formation volumes in silicon (2005) (69)
Excited states of methylene from quantum Monte Carlo. (2009) (69)
First-Principles Analysis of Cation Diffusion in Mixed Metal Ferrite Spinels (2016) (67)
Growth of Pt Particles on the Anatase TiO2 (101) Surface (2012) (65)
First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces (2006) (63)
Catalytic dehydrogenation of ammonia borane at Ni monocarbene and dicarbene catalysts. (2009) (62)
Simultaneous two-hydrogen transfer as a mechanism for efficient CO(2) reduction. (2010) (62)
Visible-Light Organic Photocatalysis for Latent Radical-Initiated Polymerization via 2e–/1H+ Transfers: Initiation with Parallels to Photosynthesis (2014) (62)
The Effect of N and B Doping on Graphene and the Adsorption and Migration Behavior of Pt Atoms (2013) (60)
Carbon Dioxide Reduction by Pincer Rhodium η2-Dihydrogen Complexes: Hydrogen-Binding Modes and Mechanistic Studies by Density Functional Theory Calculations (2007) (60)
A Quantum Chemical Study of the Atomic Layer Deposition of Al2O3 Using AlCl3 and H2O as Precursors (2004) (59)
Topological Disorder and Reactivity of Borosilicate Glasses: Quantum Chemical Calculations and 17O and 11B NMR Study (2001) (57)
Competition and selectivity of organic reactions on semiconductor surfaces: reaction of unsaturated ketones on Si(100)-2 x 1 and Ge(100)-2 x 1. (2002) (56)
Adsorption of organic matter at mineral/water interfaces: 7. ATR-FTIR and quantum chemical study of lactate interactions with hematite nanoparticles. (2008) (55)
Predicting the solar thermochemical water splitting ability and reaction mechanism of metal oxides: a case study of the hercynite family of water splitting cycles (2015) (53)
Increasing the Photocatalytic Activity of Anatase TiO2 through B, C, and N Doping (2014) (53)
Roles of the Lewis acid and base in the chemical reduction of CO2 catalyzed by frustrated Lewis pairs. (2013) (53)
The role of decomposition reactions in assessing first-principles predictions of solid stability (2018) (52)
Example of a Thermodynamically Controlled Reaction on a Semiconductor Surface: Acetone on Ge(100)-2 × 1 (2001) (51)
Thermodynamic and kinetic hydricities of metal-free hydrides. (2018) (50)
A Theoretical Study of the Structure and Thermochemistry of 1,3-Butadiene on the Ge/Si(100)-2 × 1 Surface (2000) (49)
Degradation of Ethylene Carbonate Electrolytes of Lithium Ion Batteries via Ring Opening Activated by LiCoO2 Cathode Surfaces and Electrolyte Species. (2016) (49)
In-situ infrared spectroscopy and density functional theory modeling of hafnium alkylamine adsorption on Si-OH and Si-H surfaces (2005) (47)
Inorganic halide double perovskites with optoelectronic properties modulated by sublattice mixing. (2020) (47)
Bulk and surface tunneling hydrogen defects in alumina. (2013) (47)
Catalytic Reduction of CO2 by Renewable Organohydrides. (2015) (45)
Theoretical studies of a hydrogen abstraction tool for nanotechnology (1991) (45)
Mechanism of atomic layer deposition of SiO2 on the silicon (100)-2×1 surface using SiCl4 and H2O as precursors (2002) (45)
Temperature and Pressure Dependence of the Reaction of OH and CO: Master Equation Modeling on a High-Level Potential Energy Surface (2003) (44)
Solvent Effects on the Intramolecular Charge Transfer Character of N,N-Diaryl Dihydrophenazine Catalysts for Organocatalyzed Atom Transfer Radical Polymerization. (2017) (44)
Atomic layer deposition of hafnium oxide from hafnium chloride and water. (2008) (42)
Quantum chemical study of the elementary reactions in zirconium oxide atomic layer deposition (2002) (42)
Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate. (2018) (42)
Effects of Water and Formic Acid Adsorption on the Electronic Structure of Anatase TiO2(101) (2011) (39)
A quantum chemical study of ZrO2 atomic layer deposition growth reactions on the SiO2 surface (2004) (39)
A Detailed Theoretical Study of the Mechanism and Energetics of Methane to Methanol Conversion by Cisplatin and Catalytica (2007) (39)
Ab initio study of the initial growth mechanism of silicon nitride on Si ( 100 ) − ( 2 × 1 ) using NH 3 (2001) (38)
A quantum chemical study of the self-directed growth mechanism of styrene and propylene molecular nanowires on the silicon (100) 2×1 surface (2002) (38)
A user's guide to the thiol-thioester exchange in organic media: scope, limitations, and applications in material science (2018) (36)
Continuous on-sun solar thermochemical hydrogen production via an isothermal redox cycle (2019) (35)
Homolysis of weak Ti-O bonds: experimental and theoretical studies of titanium oxygen bonds derived from stable nitroxyl radicals. (2005) (34)
Sodium Charge Storage in Thin Films of MnO2 Derived by Electrochemical Oxidation of MnO Atomic Layer Deposition Films (2015) (33)
Surface reaction mechanisms for atomic layer deposition of silicon nitride (2004) (33)
Atomistic mechanism of the initial oxidation of the clean Si(100)-(2×1) surface by O2 and SiO2 decomposition (2002) (33)
Cycloaddition of Cyclopentadiene and Dicyclopentadiene on Si(100)-2×1: Comparison of Monomer and Dimer Adsorption (1999) (32)
Growth and Characterization of Al2O3 Atomic Layer Deposition Films on sp(2)-Graphitic Carbon Substrates Using NO2/Trimethylaluminum Pretreatment. (2015) (32)
Molecular Layer Deposition of Conductive Hybrid Organic-Inorganic Thin Films Using Diethylzinc and Hydroquinone (2011) (31)
Reactions of nitriles at semiconductor surfaces (2003) (31)
Mechanism of hydrofluoric acid formation in ethylene carbonate electrolytes with fluorine salt additives (2015) (31)
Band Diagram and Rate Analysis of Thin Film Spinel LiMn2O4 Formed by Electrochemical Conversion of ALD‐Grown MnO (2016) (30)
Formation of alkanethiolate self-assembled monolayers at halide-terminated Ge surfaces. (2009) (29)
Implications of heterostructural alloying for enhanced piezoelectric performance of (Al,Sc)N (2018) (29)
Competition and selectivity in the reaction of nitriles on ge(100)-2x1. (2003) (28)
First-Principles Investigation of Hydroxylated Monoclinic HfO2 Surfaces (2006) (28)
Extracting Kinetic Information from Complex Gas–Solid Reaction Data (2015) (28)
Dynamic Mechanisms for Ammonia Borane Thermolysis in Solvent: Deviation from Gas-Phase Minimum-Energy Pathways (2011) (26)
Use of quantum methods for a consistent approach to combustion modelling: hydrocarbon bond dissociation energies. (2001) (26)
Evidence for hydrogen two-level systems in atomic layer deposition oxides (2013) (24)
Independent Control of Singlet Oxygen and Radical Generation via Irradiation of a Two-Color Photosensitive Molecule (2019) (24)
Atomic Layer Deposition of HfO 2 Using Alkoxides as Precursors (2004) (23)
Quantum Chemical Study of Zirconium Oxide Deposition on the Si(100)−(2×1) Surface (2003) (23)
Amine Induced Retardation of the Radical-Mediated Thiol-Ene Reaction via the Formation of Metastable Disulfide Radical Anions. (2018) (23)
Dynamic and Responsive DNA-like Polymers. (2018) (22)
Theoretical study of the chemical vapor deposition of (100) silicon from silane (2001) (22)
Atomic Layer Deposition of Tantalum Nitride Using A Novel Precursor (2011) (22)
Indirect adsorbate-adsorbate interactions mediated through the surface electronic structure of the Si(100) surface. (2004) (21)
Reaction mechanism, bonding, and thermal stability of 1-alkanethiols self-assembled on halogenated Ge surfaces. (2010) (21)
Non-growth ligand exchange reactions in atomic layer deposition of HfO2 (2006) (21)
Controlling the Surface Reactivity of Titania via Electronic Tuning of Self-Assembled Monolayers (2017) (20)
Adatom surface diffusion of catalytic metals on the anatase TiO2(101) surface. (2017) (19)
DFT Study of the Adsorption of Chlorosilanes on the Si(100)-2 × 1 Surface (2001) (18)
Nonuniform Growth of Sub-2 Nanometer Atomic Layer Deposited Alumina Films on Lithium Nickel Manganese Cobalt Oxide Cathode Battery Materials (2019) (18)
The role of ammonia in atomic layer deposition of tungsten nitride (2007) (18)
A shock tube study of the reaction NH2 + CH4 → NH3 + CH3 and comparison with transition state theory (2003) (18)
Atomic layer deposition of high-κ dielectrics on nitrided silicon surfaces (2005) (17)
Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces (2005) (17)
Aluminum Nitride Hydrolysis Enabled by Hydroxyl-Mediated Surface Proton Hopping. (2016) (17)
Mn-Based Molecular Catalysts for the Electrocatalytic Disproportionation of CO2 into CO and CO32– (2020) (17)
Enhancing Au/TiO2 Catalyst Thermostability and Coking Resistance with Alkyl Phosphonic-Acid Self-Assembled Monolayers. (2019) (17)
Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides. (2021) (16)
Stabilizing hydrogen adsorption through theory-guided chalcogen substitution in Chevrel-phase Mo6X8 (X=S, Se, Te) electrocatalysts. (2020) (16)
The surface-radical-surface-olefin recombination step for CVD growth of diamond. Calculation of the rate constant from first principles (1995) (16)
Rational Design of Efficient Amine Reductant Initiators for Amine-Peroxide Redox Polymerization. (2019) (15)
High-Throughput Equilibrium Analysis of Active Materials for Solar Thermochemical Ammonia Synthesis. (2019) (15)
Density functional theory calculations of Ti-TEMPO complexes : Influence of ancillary ligation on the strength of the Ti-O bond (2006) (14)
Rapid Growth of Crystalline Mn5O8 by Self-Limited Multilayer Deposition using Mn(EtCp)2 and O3. (2016) (14)
Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy. (2018) (14)
A theoretical study of the chemical vapor deposition of (100) diamond: An explanation for the slow growth of the (100) surface (2000) (14)
Initial nitridation of the Ge(100)-2 x 1 surface by ammonia. (2005) (14)
Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory (2021) (13)
Electronic and dielectric properties of Ruddlesden–Popper type and Magnéli type SrTiO3 (2015) (13)
Density Functional Theory Study of Atomic Nitrogen on the Si(100)−(2 × 1) Surface (2002) (13)
Reactions of Amino Acids on the Si(100)-2×1 Surface (2011) (13)
Renewable Hydride Donors for the Catalytic Reduction of CO2: A Thermodynamic and Kinetic Study. (2018) (13)
Surface Hydrides on Fe2P Electrocatalyst Reduce CO2 at Low Overpotential: Steering Selectivity to Ethylene Glycol. (2021) (12)
Attachment of Alanine and Arginine to the Ge(100)-2×1 Surface (2007) (12)
Kinetics of Hydride Transfer from Catalytic Metal-Free Hydride Donors to CO2. (2021) (10)
Dihydropteridine/Pteridine as a 2H+/2e- Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study. (2017) (10)
Atomic layer deposition of hafnium nitrides using ammonia and alkylamide precursors (2005) (10)
High-Efficiency Radical Photopolymerization Enhanced by Autonomous Dark Cure (2020) (10)
Particle atomic layer deposition of alumina for sintering yttria‐stabilized cubic zirconia (2018) (10)
Quantum Chemistry Based Statistical Mechanical Model of Hydrogen Desorption from Si(100)-2 × 1, Ge(100)-2 × 1, and SiGe Alloy Surfaces (2004) (10)
Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis (2017) (10)
Role of Ferryl Ion Intermediates in Fast Fenton Chemistry on Aqueous Microdroplets. (2021) (10)
High‐Throughput Analysis of Materials for Chemical Looping Processes (2020) (10)
Metalloradical intermediates in electrocatalytic reduction of CO2 to CO: Mn versus Re bis-N-heterocyclic carbene pincers. (2020) (9)
Nanostructured mullite steam oxidation resistant coatings for silicon carbide deposited via atomic layer deposition (2018) (9)
First-Principles Investigation of the Structure, Energetics, and Electronic Properties of Ru/HfO2 Interfaces (2007) (9)
Theoretical study of the Cl-passivated Si(111) surface (1999) (9)
Hessian biased force field for polysilane polymers (1995) (9)
Atomic layer deposited boron nitride nanoscale films act as high temperature hydrogen barriers (2021) (8)
Importance of proton-coupled electron transfer in cathodic regeneration of organic hydrides. (2019) (8)
First-principles calculation of free Si(100) surface impurity enrichment (2005) (7)
A Density Functional Theory Study on the Effect of Ge Alloying on Hydrogen Desorption from SiGe Alloy Surfaces. (2004) (7)
The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry (2018) (7)
New Al-Ni-Ge contacts on GaAs: Their structure and electrical properties (1988) (7)
Precursors For Atomic Layer Deposition Of High-k Dielectrics SECTION 7 (2004) (7)
Oxidation kinetics of hercynite spinels for solar thermochemical fuel production (2020) (7)
Catalyst-free, aza-Michael polymerization of hydrazides: polymerizability, kinetics, and mechanistic origin of an α-effect. (2019) (6)
A chemical mechanism for nitrogen incorporation into HfO2 ALD films using ammonia and alkylamide as precursors (2005) (6)
Atomic layer deposition of tungsten nitride films as protective barriers to hydrogen (2020) (6)
Initial oxidation and hydroxylation of the Ge(100)-2 x 1 surface by water and hydrogen peroxide. (2004) (6)
Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production (2021) (6)
Predicting Spinel Disorder and its Effect on Oxygen Transport Kinetics in Hercynite. (2020) (6)
Solvent Control of Surface Plasmon-Mediated Chemical Deposition of Au Nanoparticles from Alkylgold Phosphine Complexes. (2015) (5)
Noncovalent Immobilization of Pentamethylcyclopentadienyl Iridium Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation (2021) (5)
Calculating Cumulene/Poly-yne Isomerization Energies (2004) (5)
A Synergistic Approach to Unraveling the Thermodynamic Stability of Binary and Ternary Chevrel Phase Sulfides (2020) (5)
Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory (2022) (5)
Computationally Predicted High-Throughput Free-Energy Phase Diagrams for the Discovery of Solid-State Hydrogen Storage Reactions. (2020) (5)
Effects of Surface Functionalization on Titanium Dioxide Atomic Layer Deposition on Ge Surfaces (2009) (5)
Quantum dot properties in the multiband envelope-function approximation using boundary conditions based upon first-principles quantum calculations (2008) (5)
Modeling Copper Diffusion in Silicon Oxide, Nitride, and Carbide (2002) (5)
Hydrogen abstraction from a diamond(111) surface in a uniform electric field (1999) (5)
Predicting Oxygen Off-Stoichiometry and Hydrogen Incorporation in Complex Perovskite Oxides (2022) (4)
Bond-Valence Parameterization for the Accurate Description of DFT Energetics. (2022) (4)
Determining Michael Acceptor Reactivity from Kinetic, Mechanistic, and Computational Analysis for the Base-catalyzed Thiol-Michael Reaction. (2021) (4)
Templated Growth of Metastable Polymorphs on Amorphous Substrates with Seed Layers (2020) (4)
Computational and Experimental Evaluation of Peroxide Oxidants for Amine-Peroxide Redox Polymerization. (2020) (4)
How the Bioinspired Fe2Mo6S8 Chevrel Breaks Electrocatalytic Nitrogen Reduction Scaling Relations. (2022) (4)
Computational and Experimental Evaluation of Peroxide Oxidants for Amine-Peroxide Redox Polymerization. (2020) (4)
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 Catalyst (2021) (4)
Manganese Catalyzed Partial Oxidation of Light Alkanes (2022) (4)
Catalytic Reduction of CO2 by Renewable Organohydrides (2016) (4)
Publisher Correction: Bistable and photoswitchable states of matter (2018) (3)
Altering Linear Scaling Relationships on Metal Catalysts via Ligand–Adsorbate Hydrogen Bonding (2021) (3)
The effect of ultrathin ALD films on the oxidation kinetics of SiC in high-temperature steam (2019) (3)
Effect of interface structure on the Ru on HfO2 work function (2010) (3)
A Computational Framework to Accelerate the Discovery of Perovskites for Solar Thermochemical Hydrogen Production: Identification of Gd Perovskite Oxide Redox Mediators (2022) (3)
Immobilization of “Capping Arene” Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation (2021) (3)
Boron Diffusion Mechanism in Silicon Oxide Using AB Initio Methods (2000) (3)
Rhodium and Iridium Complexes Bearing “Capping Arene” Ligands: Synthesis and Characterization (2021) (3)
Functionalization of RhIII–Me Bonds: Use of “Capping Arene” Ligands to Facilitate Me–X Reductive Elimination (2021) (3)
Mechanism of Pseudocapacitive Charge Storage in MnO2 (2014) (2)
A Modified Single Iteration Synchronous-Transit Approach to Bound Diffusion Barriers for Solid State Reactions. (2020) (2)
Theoretical Modeling of ALD Processes (2012) (2)
Ab initio Screening of Refractory Nitrides and Carbides for High Temperature Hydrogen Permeation Barriers (2022) (2)
Kinetic lattice Monte Carlo simulations of processes on the silicon (100) surface (2003) (2)
High-Throughput Screening to Predict Highly Active Dual-Atom Catalysts for Electrocatalytic Reduction of Nitrate to Ammonia (2022) (1)
Coloration of Plastics, with special reference to Polyolefins (2008) (1)
Green hydrogen production using a cobalt ferrite based hercynite solar thermal water splitting cycle (2012) (1)
Experimental and Theoretical Comparison of Potential-dependent Methylation on Chemically Exfoliated WS2 and MoS2. (2022) (1)
A quantum chemical study of ZrO 2 atomic layer deposition growth reactions on the SiO 2 surface (2004) (1)
Highly dispersed Co deposited on Al2O3 particles via CoCp2 + H2 ALD (2020) (1)
Predictive energetic tuning of C-Nucleophiles for the electrochemical capture of carbon dioxide (2022) (1)
Solid‐state sintering of core‐shell ceramic powders fabricated by particle atomic layer deposition (2020) (1)
Wurtzite materials in alloys of rock salt compounds (2020) (1)
The effect of an electric field on the chemical vapour deposition of (100) diamond (2001) (1)
Photo-activated dark curing of dimethacrylates (2017) (1)
Improved Tolerance Factor for Classifying the Formability of Perovskite Oxides and Halides (2018) (1)
Dark-curing photoinitiators that extend the cure depth in composite materials (2019) (1)
Machine Learning the Gibbs Energies of Inorganic Crystalline Solids (2018) (1)
Density functional theory study of the geometry, energetics, and reconstruction process of Si111 surfaces. (2005) (1)
Reduction of N2 to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics. (2021) (1)
Electronic Coupling of Organics to Semiconductors Through Quantum Resonance (2005) (0)
Computational analysis of amine activators in amine-peroxide redox polymerization (2018) (0)
Relocation and reinforcement of the adhesive/composite interface with spontaneous amine-peroxide interfacial polymerization. (2021) (0)
DFT Simulations of the Growth of Thin Films on Si and Ge (2005) (0)
S0884291419004023 972..980 (2020) (0)
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry (2018) (0)
Band-Diagram Framework for Materials Development in Cation Intercalation Charge Storage (2016) (0)
Invited) Unified Band Diagram Framework for the Development of Cation Intercalation Materials for Next Generation Batteries (2017) (0)
X-ray absorption spectroscopy insights on the structure anisotropy and charge transfer in Chevrel Phase chalcogenides. (2022) (0)
Effect of Applied Potential on Metal Surfaces: Surface Energy, Wulff Shape and Charge Distribution (2022) (0)
Density Functional Theory Simulations of Atomic Layer Deposition of HfO2 (2005) (0)
Visible-Light Photoinitiation of (Meth)acrylate Polymerization with Autonomous Post-conversion. (2021) (0)
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 (2022) (0)
Ab initio mechanism for singlet fission in acene solar cells through dark states (2010) (0)
Screening Binary Redox Pairs for Solar Thermochemical Ammonia Synthesis Using Machine Learned Predictions of Gibbs Formation Energies at Finite Temperatures (2017) (0)
Correction to “Immobilization of ‘Capping Arene’ Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation” (2022) (0)
Bistable and photoswitchable states of matter (2018) (0)
Ir-Pincer dihydrogen complex catalyzed dehydrogenation of ammonia-borane differs from ethane dehydrogenation (2007) (0)
Diazaphospholenes as reducing agents: a thermodynamic and electrochemical DFT study. (2021) (0)
Electrochemical hydrogenation and hydrogen evolution on carbon nanotubes (2009) (0)
Computational Design of Organic Photocatalysis (2018) (0)
Photocatalytic Bionanomaterial for Renewable Energy (2018) (0)
Molecular mechanics and ab initio simulations of silicon (111) surface reconstructions, semiconductors and semiconductor superlattices, H abstraction for nanotechnology, polysilane, and growth of CVD diamond (1995) (0)
S0884291419004023 1..9 (2020) (0)
Finding Patterns, Correlations, and Descriptors in Materials Data Using Subgroup Discovery and Compressed Sensing (2018) (0)
In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support. (2023) (0)
A study of glassy behavior in amorphous dielectrics using GHz frequency superconducting resonators (2011) (0)
Singlet Fission and Multi-Exciton Generation in Organic Systems (2012) (0)
Kinetics of Hydride Transfer from Metal-Free Hydride Donors to CO2 (2020) (0)
Effect of Surface Functionalization on TiO2 ALD on Ge(100) (2009) (0)
Effect of Applied Potential on the Surface Energy, Wulff Shape and Charge Distribution of Metal Surfaces (2022) (0)
Near-Isothermal Doped-Hercynite Redox Cycle for Solar-Thermal Water Splitting (2015) (0)
THEORETICAL INVESTIGATION OF CONDUCTIVE POLYMERS DEPOSITED BY MOLECULAR LAYER DEPOSITION FOR ORGANIC PHOTOVOLTAICS (2011) (0)
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 (2022) (0)
Electronic and optical properties for nanostructures, monolayers, superlattices and clusters (1993) (0)
Technologies Office Multi-Year Research, Development, and Demonstration Plan: (S) High-Temperature Robust Materials (T) Coupling Concentrated Solar Energy and Thermochemical Cycles (U) Concentrated Solar Energy Capital Cost (2014) (0)
1 Theoretical Modeling of ALD Processes (2011) (0)
DFT Molecular Dynamics Simulations of Gas-Surface Interactions in the ALD of HfO2 with HfCl4 and water (2006) (0)
Correction to "Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing". (2020) (0)
Hydrolysis protection and sintering of aluminum nitride powders with yttria nanofilms (2022) (0)
Atomic Layer Deposition of AlOx for Metal-AlOx-Metal Trilayers and Resonators (2011) (0)
In‐Operando synchrotron experiments of flash sintering carried out in current rate mode (2023) (0)
DFT Study of Amino Acids on Si Surface for Hybrid Organic-Semiconductor and Protein-Semiconductor Structures (2005) (0)
Multiple-exicton generation in quantum dots, an ab initio study (2011) (0)
(Invited) Needed Research Focus for Achieving Cost-Effective and Reliable Solar-Thermal Water Splitting (2015) (0)
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The Molecular Foundry : Knowledge-Based User Facility for Nanoscale Science (2013) (0)
Publisher Correction: Bistable and photoswitchable states of matter (2018) (0)
Hydrodynamics Change Tafel Slopes in Electrochemical CO2 Reduction on Copper (2023) (0)
Bringing about change. (2006) (0)
Quantum methods for prototyping both nanodevice properties and fabrication (2002) (0)
Dataset of theoretical multinary perovskite oxides (2023) (0)
Predictive energetic tuning of quinoid O-nucleophiles for the electrochemical capture of carbon dioxide (2022) (0)
Alloying behavior of wide band gap alkaline-earth chalcogenides. (2020) (0)
Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry (2023) (0)
Impact of Pretreatment and Thiol Modifiers on the Partial Oxidation of Glutaraldehyde Using Pd/Al2O3 (2023) (0)
(Invited) Rapid Computational Screening of Materials for Water Splitting Using Ab Initio and Machine Learned Models: Thermodynamic and Kinetics of Solar Thermal H2 generation (2017) (0)
Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon (1999) (0)
Accelerated Discovery of Advanced RedOx Materials for Solar Thermal Water Splitting to Produce Renewable Hydrogen (2015) (0)

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