Charles B. Musgrave - Publications

Affiliations: 
Chemical and Biological Engineering University of Colorado, Boulder, Boulder, CO, United States 
Area:
quantum mechanics, chemical kinetics, and surface and materials chemistry
Website:
http://www.colorado.edu/chbe/charles-b-musgrave

165 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Weerasooriya RB, Gesiorski JL, Alherz A, Ilic S, Hargenrader GN, Musgrave CB, Glusac KD. Kinetics of Hydride Transfer from Catalytic Metal-Free Hydride Donors to CO. The Journal of Physical Chemistry Letters. 2306-2311. PMID 33651629 DOI: 10.1021/acs.jpclett.0c03662  0.64
2021 Musgrave CB, Morozov S, Schinski WL, Goddard WA. Reduction of N to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics. The Journal of Physical Chemistry Letters. 1696-1701. PMID 33560856 DOI: 10.1021/acs.jpclett.0c03467  0.32
2020 Clary JM, Holder AM, Musgrave CB. Computationally Predicted High-Throughput Free-Energy Phase Diagrams for the Discovery of Solid-State Hydrogen Storage Reactions. Acs Applied Materials & Interfaces. PMID 33074642 DOI: 10.1021/acsami.0c13298  0.96
2020 Bartel CJ, Clary JM, Sutton C, Vigil-Fowler D, Goldsmith BR, Holder AM, Musgrave CB. Correction to "Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing". Journal of the American Chemical Society. 142: 17206-17207. PMID 32961054 DOI: 10.1021/jacs.0c08740  0.96
2020 Trottier RM, Millican SL, Musgrave CB. Modified Single Iteration Synchronous-Transit Approach to Bound Diffusion Barriers for Solid-State Reactions. Journal of Chemical Theory and Computation. PMID 32786903 DOI: 10.1021/acs.jctc.0c00552  0.48
2020 Ortiz-Rodríguez JC, Singstock NR, Perryman JT, Hyler FP, Jones SJ, Holder AM, Musgrave CB, Velazquez JM. Stabilizing hydrogen adsorption through theory-guided chalcogen substitution in Chevrel-phase Mo6X8 (X=S, Se, Te) electrocatalysts. Acs Applied Materials & Interfaces. PMID 32667188 DOI: 10.1021/acsami.0c07207  0.96
2020 Trottier RM, Bare ZJ, Millican SL, Musgrave CB. Predicting Spinel Disorder and its Effect on Oxygen Transport Kinetics in Hercynite. Acs Applied Materials & Interfaces. PMID 32364703 DOI: 10.1021/acsami.0c02819  0.48
2020 Bartel CJ, Clary JM, Sutton C, Vigil-Fowler D, Goldsmith BR, Holder AM, Musgrave CB. Inorganic halide double perovskites with optoelectronic properties modulated by sublattice mixing. Journal of the American Chemical Society. PMID 32088953 DOI: 10.1021/jacs.9b12440  0.96
2020 Myren THT, Alherz A, Stinson TA, Huntzinger CG, Lama B, Musgrave CB, Luca OR. Metalloradical intermediates in electrocatalytic reduction of CO to CO: Mn versus Re bis-N-heterocyclic carbene pincers. Dalton Transactions (Cambridge, England : 2003). PMID 31971534 DOI: 10.1039/c9dt04691g  0.64
2020 Clary JM, Van Norman SA, Funke HH, Su D, Musgrave C, Weimer AW. Highly dispersed Co deposited on Al2O3 particles via CoCp2+H2 ALD. Nanotechnology. PMID 31913142 DOI: 10.1088/1361-6528/ab68e1  0.88
2019 Love D, Kim K, Domaille DW, Williams O, Stansbury J, Musgrave C, Bowman C. Catalyst-free, aza-Michael polymerization of hydrazides: polymerizability, kinetics, and mechanistic origin of an α-effect. Polymer Chemistry. 10: 5790-5804. PMID 31749894 DOI: 10.1039/C9PY01199D  0.56
2019 Ilic S, Alherz A, Musgrave CB, Glusac KD. Importance of proton-coupled electron transfer in cathodic regeneration of organic hydrides. Chemical Communications (Cambridge, England). PMID 31020295 DOI: 10.1039/c9cc00928k  0.64
2019 Bartel CJ, Rumptz JR, Weimer AW, Holder AM, Musgrave CB. High-Throughput Equilibrium Analysis of Active Materials for Solar Thermochemical Ammonia Synthesis. Acs Applied Materials & Interfaces. PMID 30920791 DOI: 10.1021/acsami.9b01242  0.96
2019 Kim K, Singstock NR, Childress K, Sinha J, Salazar AM, Whitfield SN, Holder AM, Stansbury JW, Musgrave CB. Rational Design of Efficient Amine Reductant Initiators for Amine-Peroxide Redox Polymerization. Journal of the American Chemical Society. PMID 30915845 DOI: 10.1021/jacs.8b13679  0.96
2019 Bartel CJ, Sutton C, Goldsmith BR, Ouyang R, Musgrave CB, Ghiringhelli LM, Scheffler M. New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances. 5: eaav0693. PMID 30783625 DOI: 10.1126/sciadv.aav0693  0.8
2018 Lim CH, Ilic S, Alherz A, Worrell BT, Bacon SS, Hynes JT, Glusac KD, Musgrave CB. Benzimidazoles as Metal-Free and Renewable Hydrides for CO Reduction to Formate. Journal of the American Chemical Society. PMID 30477302 DOI: 10.1021/jacs.8b09653  0.92
2018 Mavila S, Worrell BT, Culver HR, Goldman TM, Wang C, Lim CH, Domaille DW, Pattanayak S, McBride MK, Musgrave CB, Bowman CN. Dynamic and Responsive DNA-like Polymers. Journal of the American Chemical Society. PMID 30351134 DOI: 10.1021/jacs.8b09105  0.92
2018 Bartel CJ, Millican SL, Deml AM, Rumptz JR, Tumas W, Weimer AW, Lany S, Stevanović V, Musgrave CB, Holder AM. Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry. Nature Communications. 9: 4168. PMID 30301890 DOI: 10.1038/s41467-018-06682-4  0.96
2018 Alherz A, Lim CH, Kuo YC, Lehman P, Cha JN, Hynes JT, Musgrave CB. Renewable Hydride Donors for the Catalytic Reduction of CO: A Thermodynamic and Kinetic Study. The Journal of Physical Chemistry. B. PMID 30290115 DOI: 10.1021/acs.jpcb.8b08536  0.92
2018 Worrell BT, McBride MK, Lyon GB, Cox LM, Wang C, Mavila S, Lim CH, Coley HM, Musgrave CB, Ding Y, Bowman CN. Publisher Correction: Bistable and photoswitchable states of matter. Nature Communications. 9: 3204. PMID 30087353 DOI: 10.1038/s41467-018-05789-y  0.92
2018 Worrell BT, McBride MK, Lyon GB, Cox LM, Wang C, Mavila S, Lim CH, Coley HM, Musgrave CB, Ding Y, Bowman CN. Bistable and photoswitchable states of matter. Nature Communications. 9: 2804. PMID 30022053 DOI: 10.1038/s41467-018-05300-7  0.92
2018 Ilic S, Alherz A, Musgrave CB, Glusac KD. Thermodynamic and kinetic hydricities of metal-free hydrides. Chemical Society Reviews. PMID 29543931 DOI: 10.1039/C7CS00171A  0.64
2018 Love DM, Kim K, Goodrich JT, Fairbanks BD, Worrell BT, Stoykovich MP, Musgrave CB, Bowman CN. Amine Induced Retardation of the Radical-Mediated Thiol-Ene Reaction via the Formation of Metastable Disulfide Radical Anions. The Journal of Organic Chemistry. PMID 29390175 DOI: 10.1021/acs.joc.8b00143  0.64
2017 Alherz A, Lim CH, Hynes JT, Musgrave CB. Predicting Hydride Donor Strength Via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy. The Journal of Physical Chemistry. B. PMID 29251933 DOI: 10.1021/acs.jpcb.7b12093  0.92
2017 Lim CH, Holder AM, Hynes JT, Musgrave CB. Dihydropteridine/Pteridine as a 2H(+)/2e(-) Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study. The Journal of Physical Chemistry. B. PMID 28375636 DOI: 10.1021/acs.jpcb.7b01224  0.96
2017 Alghannam A, Muhich CL, Musgrave CB. Adatom surface diffusion of catalytic metals on the anatase TiO2(101) surface. Physical Chemistry Chemical Physics : Pccp. PMID 28124047 DOI: 10.1039/c6cp08789b  1
2016 Lim CH, Ryan MD, McCarthy BG, Theriot JC, Sartor SM, Damrauer NH, Musgrave CB, Miyake GM. Intramolecular Charge Transfer and Ion Pairing in N,N-Diaryl Dihydrophenazine Photoredox Catalysts for Efficient Organocatalyzed Atom Transfer Radical Polymerization. Journal of the American Chemical Society. PMID 27973788 DOI: 10.1021/jacs.6b11022  0.92
2016 Tebbe JL, Fuerst TF, Musgrave CB. Degradation of Ethylene Carbonate Electrolytes of Lithium Ion Batteries via Ring Opening Activated by LiCoO2 Cathode Surfaces and Electrolyte Species. Acs Applied Materials & Interfaces. PMID 27610630 DOI: 10.1021/acsami.6b06157  0.96
2016 Pearson RM, Lim CH, McCarthy BG, Musgrave CB, Miyake GM. Organocatalyzed Atom Transfer Radical Polymerization Using N-Aryl Phenoxazines as Photoredox Catalysts. Journal of the American Chemical Society. PMID 27554292 DOI: 10.1021/jacs.6b08068  0.92
2016 Young MJ, Hare CD, Cavanagh AS, Musgrave CB, George SM. Rapid Growth of Crystalline Mn5O8 by Self-Limited Multilayer Deposition using Mn(EtCp)2 and O3. Acs Applied Materials & Interfaces. PMID 27351207 DOI: 10.1021/acsami.6b04529  1
2016 Bartel CJ, Muhich CL, Weimer AW, Musgrave CB. Aluminum nitride hydrolysis enabled by hydroxyl-mediated surface proton hopping. Acs Applied Materials & Interfaces. PMID 27341277 DOI: 10.1021/acsami.6b04375  1
2016 Theriot JC, Lim CH, Yang H, Ryan MD, Musgrave CB, Miyake GM. Organocatalyzed atom transfer radical polymerization driven by visible light. Science (New York, N.Y.). PMID 27033549 DOI: 10.1126/science.aaf3935  1
2016 Muhich CL, Aston VJ, Trottier RM, Weimer AW, Musgrave CB. First-Principles Analysis of Cation Diffusion in Mixed Metal Ferrite Spinels Chemistry of Materials. 28: 214-226. DOI: 10.1021/acs.chemmater.5b03911  1
2015 Lim CH, Holder AM, Hynes JT, Musgrave CB. Catalytic Reduction of CO2 by Renewable Organohydrides. The Journal of Physical Chemistry Letters. 6: 5078-5092. PMID 26722706 DOI: 10.1021/acs.jpclett.5b01827  1
2015 Tebbe JL, Holder AM, Musgrave CB. Mechanisms of LiCoO2 Cathode Degradation by Reaction with HF and Protection by Thin Oxide Coatings. Acs Applied Materials & Interfaces. 7: 24265-78. PMID 26455367 DOI: 10.1021/acsami.5b07887  1
2015 Deml AM, Holder AM, O'Hayre RP, Musgrave CB, Stevanović V. Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides. The Journal of Physical Chemistry Letters. 6: 1948-53. PMID 26263275 DOI: 10.1021/acs.jpclett.5b00710  0.96
2015 Muhich CL, Qiu J, Holder AM, Wu YC, Weimer AW, Wei WD, McElwee-White L, Musgrave CB. Solvent Control of Surface Plasmon-Mediated Chemical Deposition of Au Nanoparticles from Alkylgold Phosphine Complexes. Acs Applied Materials & Interfaces. 7: 13384-94. PMID 26036274 DOI: 10.1021/acsami.5b01918  1
2015 Young MJ, Musgrave CB, George SM. Growth and Characterization of Al2O3 Atomic Layer Deposition Films on sp(2)-Graphitic Carbon Substrates Using NO2/Trimethylaluminum Pretreatment. Acs Applied Materials & Interfaces. 7: 12030-7. PMID 25965097 DOI: 10.1021/acsami.5b02167  1
2015 Young MJ, Neuber M, Cavanagh AC, Sun H, Musgrave CB, George SM. Sodium charge storage in thin films of MnO2 derived by electrochemical oxidation of MnO atomic layer deposition films Journal of the Electrochemical Society. 162: A2753-A2761. DOI: 10.1149/2.0671514jes  1
2015 Muhich CL, Ehrhart BD, Witte VA, Miller SL, Coker EN, Musgrave CB, Weimer AW. Predicting the solar thermochemical water splitting ability and reaction mechanism of metal oxides: A case study of the hercynite family of water splitting cycles Energy and Environmental Science. 8: 3687-3699. DOI: 10.1039/c5ee01979f  1
2015 Muhich CL, Weston KC, Arifin D, Mcdaniel AH, Musgrave CB, Weimer AW. Extracting kinetic information from complex gas-solid reaction data Industrial and Engineering Chemistry Research. 54: 4113-4122. DOI: 10.1021/ie503894f  1
2015 Young MJ, Holder AM, George SM, Musgrave CB. Charge storage in cation incorporated α-MnO2 Chemistry of Materials. 27: 1172-1180. DOI: 10.1021/cm503544e  1
2015 Deml AM, Holder AM, O'Hayre RP, Musgrave CB, Stevanovi? V. Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides Journal of Physical Chemistry Letters. 6: 1948-1953. DOI: 10.1021/acs.jpclett.5b00710  1
2015 Tebbe JL, Fuerst TF, Musgrave CB. Mechanism of hydrofluoric acid formation in ethylene carbonate electrolytes with fluorine salt additives Journal of Power Sources. 297: 427-435. DOI: 10.1016/j.jpowsour.2015.07.104  1
2015 Muhich CL, Ehrhart BD, Al-Shankiti I, Ward BJ, Musgrave CB, Weimer AW. A review and perspective of efficient hydrogen generation via solar thermal water splitting Wiley Interdisciplinary Reviews: Energy and Environment. DOI: 10.1002/wene.174  1
2014 Lim CH, Holder AM, Hynes JT, Musgrave CB. Reduction of CO2 to methanol catalyzed by a biomimetic organo-hydride produced from pyridine. Journal of the American Chemical Society. 136: 16081-95. PMID 25323134 DOI: 10.1021/ja510131a  1
2014 Aguirre-Soto A, Lim CH, Hwang AT, Musgrave CB, Stansbury JW. Visible-light organic photocatalysis for latent radical-initiated polymerization via 2e⁻/1H⁺ transfers: initiation with parallels to photosynthesis. Journal of the American Chemical Society. 136: 7418-27. PMID 24786755 DOI: 10.1021/ja502441d  1
2014 Deml AM, Stevanovi? V, Muhich CL, Musgrave CB, O'Hayre R. Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics Energy and Environmental Science. 7: 1996-2004. DOI: 10.1039/c3ee43874k  1
2014 Muhich CL, Westcott JY, Fuerst T, Weimer AW, Musgrave CB. Increasing the photocatalytic activity of anatase TiO2 through B, C, and N doping Journal of Physical Chemistry C. 118: 27415-27427. DOI: 10.1021/jp508882m  1
2014 Deml AM, Stevanovi? V, Holder AM, Sanders M, Ohayre R, Musgrave CB. Tunable oxygen vacancy formation energetics in the complex perovskite oxide SrxLa1-xMnyAl1- yO3 Chemistry of Materials. 26: 6595-6602. DOI: 10.1021/cm5033755  1
2014 Guan L, Li M, Li X, Feng L, Teng F, Liu B, Wei Z, Musgrave CB. Electronic and dielectric properties of Ruddlesden-Popper type and Magnéli type SrTiO3 Computational Materials Science. 96: 223-228. DOI: 10.1016/j.commatsci.2014.09.026  1
2013 Ford DD, Nielsen LP, Zuend SJ, Musgrave CB, Jacobsen EN. Mechanistic basis for high stereoselectivity and broad substrate scope in the (salen)Co(III)-catalyzed hydrolytic kinetic resolution. Journal of the American Chemical Society. 135: 15595-608. PMID 24041239 DOI: 10.1021/ja408027p  1
2013 Holder AM, Osborn KD, Lobb CJ, Musgrave CB. Bulk and surface tunneling hydrogen defects in alumina. Physical Review Letters. 111: 065901. PMID 23971589 DOI: 10.1103/PhysRevLett.111.065901  1
2013 Lim CH, Holder AM, Hynes JT, Musgrave CB. Roles of the Lewis acid and base in the chemical reduction of CO2 catalyzed by frustrated Lewis pairs. Inorganic Chemistry. 52: 10062-6. PMID 23941178 DOI: 10.1021/ic4013729  1
2013 Muhich CL, Evanko BW, Weston KC, Lichty P, Liang X, Martinek J, Musgrave CB, Weimer AW. Efficient generation of H2 by splitting water with an isothermal redox cycle. Science (New York, N.Y.). 341: 540-2. PMID 23908235 DOI: 10.1126/science.1239454  1
2013 Zimmerman PM, Musgrave CB, Head-Gordon M. A correlated electron view of singlet fission. Accounts of Chemical Research. 46: 1339-47. PMID 23427823 DOI: 10.1021/ar3001734  1
2013 Lim CH, Holder AM, Musgrave CB. Mechanism of homogeneous reduction of CO2 by pyridine: proton relay in aqueous solvent and aromatic stabilization. Journal of the American Chemical Society. 135: 142-54. PMID 23214714 DOI: 10.1021/ja3064809  1
2013 Khalil MS, Stoutimore MJA, Gladchenko S, Holder AM, Musgrave CB, Kozen AC, Rubloff G, Liu YQ, Gordon RG, Yum JH, Banerjee SK, Lobb CJ, Osborn KD. Evidence for hydrogen two-level systems in atomic layer deposition oxides Applied Physics Letters. 103. DOI: 10.1063/1.4826253  1
2013 Muhich CL, Westcott JY, Morris TC, Weimer AW, Musgrave CB. The effect of N and B doping on graphene and the adsorption and migration behavior of Pt atoms Journal of Physical Chemistry C. 117: 10523-10535. DOI: 10.1021/jp401665r  1
2013 Lim CH, Holder A, Musgrave CB. Mechanistic studies of the catalytic reduction of CO2 to methanol Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 2: 716.  1
2012 Zhou Y, Muhich CL, Neltner BT, Weimer AW, Musgrave CB. Growth of Pt particles on the anatase TiO 2 (101) surface Journal of Physical Chemistry C. 116: 12114-12123. DOI: 10.1021/jp302273m  1
2012 Muhich CL, Zhou Y, Holder AM, Weimer AW, Musgrave CB. Effect of surface deposited Pt on the photoactivity of TiO 2 Journal of Physical Chemistry C. 116: 10138-10149. DOI: 10.1021/jp301862m  1
2012 Musgrave CB. Theoretical Modeling of ALD Processes Atomic Layer Deposition of Nanostructured Materials. 1-21. DOI: 10.1002/9783527639915.ch1  1
2012 Muhich C, Evanko B, Liang X, Lichty P, Arafin D, Weston K, Musgrave C, Weimer A. Green hydrogen production using a cobalt ferrite based hercynite solar thermal water splitting cycle World Renewable Energy Forum, Wref 2012, Including World Renewable Energy Congress Xii and Colorado Renewable Energy Society (Cres) Annual Conferen. 1: 627-638.  1
2011 Yoon B, Lee Y, Derk A, Musgrave CB, George SM. Molecular layer deposition of conductive hybrid organic-inorganic thin films using diethylzine and hydroquinone Ecs Transactions. 33: 191-195. DOI: 10.1149/1.3565514  1
2011 Zimmerman PM, Zhang Z, Musgrave CB. Dynamic mechanisms for ammonia borane thermolysis in solvent: Deviation from gas-phase minimum-energy pathways Journal of Physical Chemistry Letters. 2: 276-281. DOI: 10.1021/jz101629d  1
2011 Ardalan P, Dupont G, Musgrave CB. Reactions of amino acids on the Si(100)-2 × 1 surface Journal of Physical Chemistry C. 115: 7477-7486. DOI: 10.1021/jp1114702  1
2011 Miller KL, Musgrave CB, Falconer JL, Medlin JW. Effects of water and formic acid adsorption on the electronic structure of anatase TiO2(101) Journal of Physical Chemistry C. 115: 2738-2749. DOI: 10.1021/jp109014a  1
2011 Somani S, Mukhopadhyay A, Musgrave C. Atomic layer deposition of tantalum nitride using a novel precursor Journal of Physical Chemistry C. 115: 11507-11513. DOI: 10.1021/jp1059374  1
2011 Ryland SM, Holder AM, Musgrave CB. Theoretical investigation of conductive polymers deposited by molecular layer deposition for organic photovoltaics Acs National Meeting Book of Abstracts 1
2011 Lim CH, Bianco R, Hay PJ, Hynes JT, Musgrave CB. Ab Initio study of a Lewis acid as an effective homogeneous catalyst for the reduction of CO 2 to CH 3OH by ammonia borane Acs National Meeting Book of Abstracts 1
2011 Zhang Z, Cui Y, Zimmerman P, Musgrave C. Multiple-exicton generation in quantum dots, an ab initio study Acs National Meeting Book of Abstracts 1
2010 Zimmerman PM, Zhang Z, Musgrave CB. Simultaneous two-hydrogen transfer as a mechanism for efficient CO(2) reduction. Inorganic Chemistry. 49: 8724-8. PMID 20804148 DOI: 10.1021/ic100454z  1
2010 Zimmerman PM, Zhang Z, Musgrave CB. Singlet fission in pentacene through multi-exciton quantum states. Nature Chemistry. 2: 648-52. PMID 20651727 DOI: 10.1038/nchem.694  1
2010 Ardalan P, Sun Y, Pianetta P, Musgrave CB, Bent SF. Reaction mechanism, bonding, and thermal stability of 1-alkanethiols self-assembled on halogenated Ge surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 8419-29. PMID 20433151 DOI: 10.1021/la904864c  1
2010 Mukhopadhyay AB, Sanz JF, Musgrave CB. Effect of interface structure on the Ru on HfO2 work function Journal of Materials Science. 45: 4924-4928. DOI: 10.1007/s10853-010-4274-1  1
2010 Zimmerman PM, Zhang Z, Musgrave CB. Ab initio mechanism for singlet fission in acene solar cells through dark states Acs National Meeting Book of Abstracts 1
2009 Zimmerman PM, Toulouse J, Zhang Z, Musgrave CB, Umrigar CJ. Excited states of methylene from quantum Monte Carlo. The Journal of Chemical Physics. 131: 124103. PMID 19791848 DOI: 10.1063/1.3220671  1
2009 Zimmerman PM, Paul A, Musgrave CB. Catalytic dehydrogenation of ammonia borane at Ni monocarbene and dicarbene catalysts. Inorganic Chemistry. 48: 5418-33. PMID 19456138 DOI: 10.1021/ic900417z  1
2009 Zimmerman PM, Paul A, Zhang Z, Musgrave CB. The role of free N-heterocyclic carbene (NHC) in the catalytic dehydrogenation of ammonia-borane in the nickel NHC system. Angewandte Chemie (International Ed. in English). 48: 2201-5. PMID 19204967 DOI: 10.1002/anie.200803211  1
2009 Ardalan P, Musgrave CB, Bent SF. Formation of alkanethiolate self-assembled monolayers at halide-terminated Ge surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 2013-25. PMID 19152272 DOI: 10.1021/la803468e  1
2009 Zimmerman PM, Paul A, Zhang Z, Musgrave CB. Oligomerization and autocatalysis of NH2BH2 with ammonia-borane. Inorganic Chemistry. 48: 1069-81. PMID 19125668 DOI: 10.1021/ic801731s  1
2009 Ardalan P, Musgrave CB, Bent SF. Effects of surface functionalization on titanium dioxide atomic layer deposition on Ge surfaces Ecs Transactions. 25: 131-139.  1
2009 Zhang Z, Zimmerman P, Musgrave CB. Electrochemical hydrogenation and hydrogen evolution on carbon nanotubes Acs National Meeting Book of Abstracts 1
2008 Mukhopadhyay AB, Musgrave CB, Fdez Sanz J. Atomic layer deposition of hafnium oxide from hafnium chloride and water. Journal of the American Chemical Society. 130: 11996-2006. PMID 18698777 DOI: 10.1021/ja801616u  1
2008 Ha J, Hyun Yoon T, Wang Y, Musgrave CB, Brown GE. Adsorption of organic matter at mineral/water interfaces: 7. ATR-FTIR and quantum chemical study of lactate interactions with hematite nanoparticles. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 6683-92. PMID 18522441 DOI: 10.1021/la800122v  1
2008 Flory CA, Musgrave CB, Zhang Z. Quantum dot properties in the multiband envelope-function approximation using boundary conditions based upon first-principles quantum calculations Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.205312  1
2007 Paul A, Musgrave CB. Catalyzed dehydrogenation of ammonia-borane by iridium dihydrogen pincer complex differs from ethane dehydrogenation. Angewandte Chemie (International Ed. in English). 46: 8153-6. PMID 17886331 DOI: 10.1002/anie.200702886  1
2007 Zhang G, Musgrave CB. Comparison of DFT methods for molecular orbital eigenvalue calculations. The Journal of Physical Chemistry. A. 111: 1554-61. PMID 17279730 DOI: 10.1021/jp061633o  1
2007 Mukhopadhyay AB, Musgrave CB. The role of ammonia in atomic layer deposition of tungsten nitride Applied Physics Letters. 90. DOI: 10.1063/1.2721118  1
2007 Huang KW, Han JH, Musgrave CB, Fujita E. Carbon dioxide reduction by pincer rhodium η2-dihydrogen complexes: Hydrogen-binding modes and mechanistic studies by density functional theory calculations Organometallics. 26: 508-513. DOI: 10.1021/om060797o  1
2007 Paul A, Musgrave CB. A detailed theoretical study of the mechanism and energetics of methane to methanol conversion by cisplatin and catalytica Organometallics. 26: 793-809. DOI: 10.1021/om060465j  1
2007 Mukhopadhyay AB, Sanz JF, Musgrave CB. First-principles investigation of the structure, energetics, and electronic properties of Ru/HfO 2 interfaces Journal of Physical Chemistry C. 111: 9203-9210. DOI: 10.1021/jp0684325  1
2007 Filler MA, Musgrave CB, Bent SF. Carbon-oxygen coupling in the reaction of formaldehyde on Ge(100)-2×1 Journal of Physical Chemistry C. 111: 1739-1746. DOI: 10.1021/jp064820v  1
2007 Ardalan P, Davani N, Musgrave CB. Attachment of alanine and arginine to the Ge(100)-2 × 1 surface Journal of Physical Chemistry C. 111: 3692-3699. DOI: 10.1021/jp0647131  1
2007 Paul A, Musgrave CB, Zimmerman P. Ir-Pincer dihydrogen complex catalyzed dehydrogenation of ammonia-borane differs from ethane dehydrogenation Acs National Meeting Book of Abstracts 1
2006 Mukhopadhyay AB, Sanz JF, Musgrave CB. First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.115330  1
2006 Huang KW, Han JH, Musgrave CB, Waymouth RM. Density functional theory calculations of Ti - TEMPO complexes: Influence of ancillary ligation on the strength of the Ti - O bond Organometallics. 25: 3317-3323. DOI: 10.1021/om060148c  1
2006 Mukhopadhyay AB, Sanz JF, Musgrave CB. First-principles investigation of hydroxylated monoclinic HfO 2 surfaces Chemistry of Materials. 18: 3397-3403. DOI: 10.1021/cm060679r  1
2006 Mukhopadhyay AB, Musgrave CB. Non-growth ligand exchange reactions in atomic layer deposition of HfO 2 Chemical Physics Letters. 421: 215-220. DOI: 10.1016/j.cplett.2006.01.057  1
2006 Paul A, Musgrave CB. A detailed theoretical study of the mechanism and energetics of methane to methanol conversion by cis-platin and catalytica Aiche Annual Meeting, Conference Proceedings 1
2006 Han J, Huang KW, Waymouth RM, Paul A, Musgrave CB. Ab initio molecular design of catalysts for ethylene and styrene polymerization and methane to methanol conversion Aiche Annual Meeting, Conference Proceedings 1
2005 Solares SD, Dasgupta S, Schultz PA, Kim YH, Musgrave CB, Goddard WA. Density functional theory study of the geometry, energetics, and reconstruction process of Si111 surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 12404-14. PMID 16343021 DOI: 10.1021/la052029s  1
2005 Mui C, Musgrave CB. Initial nitridation of the Ge(100)-2 x 1 surface by ammonia. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 5230-2. PMID 15896076 DOI: 10.1021/la0470840  1
2005 Huang KW, Han JH, Cole AP, Musgrave CB, Waymouth RM. Homolysis of weak Ti-O bonds: experimental and theoretical studies of titanium oxygen bonds derived from stable nitroxyl radicals. Journal of the American Chemical Society. 127: 3807-16. PMID 15771515 DOI: 10.1021/ja044512f  1
2005 Centoni SA, Sadigh B, Gilmer GH, Lenosky TJ, Díaz De La Rubia T, Musgrave CB. First-principles calculation of intrinsic defect formation volumes in silicon Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/PhysRevB.72.195206  1
2005 Centoni SA, Sadigh B, Gilmer GH, De La Rubia TD, Musgrave CB. First-principles calculation of free Si(100) surface impurity enrichment Applied Physics Letters. 87: 1-3. DOI: 10.1063/1.2138811  1
2005 Pornprasertsuk R, Ramanarayanan P, Musgrave CB, Prinz FB. Predicting ionic conductivity of solid oxide fuel cell electrolyte from first principles Journal of Applied Physics. 98. DOI: 10.1063/1.2135889  1
2005 Xu Y, Musgrave CB. Atomic layer deposition of high- κ dielectrics on nitrided silicon surfaces Applied Physics Letters. 86: 1-3. DOI: 10.1063/1.1922080  1
2005 Kelly MJ, Han JH, Musgrave CB, Parsons GN. In-situ infrared spectroscopy and density functional theory modeling of hafnium alkylamine adsorption on Si-OH and Si-H surfaces Chemistry of Materials. 17: 5305-5314. DOI: 10.1021/cm051064h  1
2005 Xu Y, Musgrave CB. A chemical mechanism for nitrogen incorporation into HfO2 ALD films using ammonia and alkylamide as precursors Surface Science. 591: L280-L285. DOI: 10.1016/j.susc.2005.06.032  1
2005 Xu Y, Musgrave CB. Atomic layer deposition of hafnium nitrides using ammonia and alkylamide precursors Chemical Physics Letters. 407: 272-275. DOI: 10.1016/j.cplett.2005.03.084  1
2005 Mukhopadhyay A, Musgrave CB. Chemical mechanisms of contamination in atomic layer deposition of Hfo-¬2 Aiche Annual Meeting, Conference Proceedings. 5162.  1
2005 Dupont G, Zhang G, Musgrave C. Organic functionalization of semiconductors using amino acids; quantum resonance coupling Aiche Annual Meeting, Conference Proceedings. 548.  1
2004 Mui C, Bent SF, Musgrave CB. A Density Functional Theory Study on the Effect of Ge Alloying on Hydrogen Desorption from SiGe Alloy Surfaces. The Journal of Physical Chemistry. B. 108: 6336-50. PMID 18950120 DOI: 10.1021/jp037948a  1
2004 Mui C, Senosiain JP, Musgrave CB. Initial oxidation and hydroxylation of the Ge(100)-2 x 1 surface by water and hydrogen peroxide. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 7604-9. PMID 15323508 DOI: 10.1021/la0498410  1
2004 Widjaja Y, Musgrave CB. Indirect adsorbate-adsorbate interactions mediated through the surface electronic structure of the Si(100) surface. The Journal of Chemical Physics. 120: 1555-9. PMID 15268282 DOI: 10.1063/1.1631932  1
2004 Mui C, Bent SF, Musgrave CB. Quantum chemistry based statistical mechanical model of hydrogen desorption from Si(100)-2 × 1, Ge(100)-2 × 1, and SiGe alloy surfaces Journal of Physical Chemistry B. 108: 18243-18253. DOI: 10.1021/jp0379493  1
2004 Mui C, Musgrave CB. Atomic layer deposition of HfO 2 using alkoxides as precursors Journal of Physical Chemistry B. 108: 15150-15164. DOI: 10.1021/jp037507r  1
2004 Pomerantz AE, Han JH, Musgrave CB. Calculating cumulene/poly-yne isomerization energies Journal of Physical Chemistry A. 108: 4030-4035. DOI: 10.1021/jp0372744  1
2004 Xu Y, Musgrave CB. A DFT Study of the Al2O3 Atomic Layer Deposition on SAMs: Effect of SAM Termination Chemistry of Materials. 16: 646-653. DOI: 10.1021/cm035009p  1
2004 Mui C, Widjaja Y, Kang JK, Musgrave CB. Surface reaction mechanisms for atomic layer deposition of silicon nitride Surface Science. 557: 159-170. DOI: 10.1016/j.susc.2004.03.029  1
2004 Han JH, Gao G, Widjaja Y, Garfunkel E, Musgrave CB. A quantum chemical study of ZrO2 atomic layer deposition growth reactions on the SiO2 surface Surface Science. 550: 199-212. DOI: 10.1016/j.susc.2003.12.030  1
2004 Yoon TH, Johnson SB, Musgrave CB, Brown GE. 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 Geochimica Et Cosmochimica Acta. 68: 4505-4518. DOI: 10.1016/j.gca.2004.04.025  1
2004 Heyman A, Musgrave CB. A quantum chemical study of the atomic layer deposition of Al 2O 3 using AlCl 3 and H 2O as precursors Journal of Physical Chemistry B. 108: 5718-5725.  1
2003 Filler MA, Mui C, Musgrave CB, Bent SF. Competition and selectivity in the reaction of nitriles on ge(100)-2x1. Journal of the American Chemical Society. 125: 4928-36. PMID 12696912 DOI: 10.1021/ja027887e  1
2003 Akis R, Ferry DK, Musgrave CB. Kinetic lattice Monte Carlo simulations of processes on the silicon (100) surface Physica E: Low-Dimensional Systems and Nanostructures. 19: 183-187. DOI: 10.1016/S1386-9477(03)00331-X  1
2003 Senosiain JP, Musgrave CB, Golden DM. Temperature and pressure dependence of the reaction of OH and CO: Master equation modeling on a high-level potential energy surface International Journal of Chemical Kinetics. 35: 464-474. DOI: 10.1002/kin.10144  1
2003 Song S, Golden DM, Hanson RK, Bowman CT, Senosiain JP, Musgrave CB, Friedrichs G. A shock tube study of the reaction NH2 + CH4 → NH3 + CH3 and comparison with transition state theory International Journal of Chemical Kinetics. 35: 304-309. DOI: 10.1002/kin.10131  1
2003 Mui C, Filler MA, Bent SF, Musgrave CB. Reactions of nitriles at semiconductor surfaces Journal of Physical Chemistry B. 107: 12256-12267.  1
2003 Widjaja Y, Han JH, Musgrave CB. Quantum chemical study of zirconium oxide deposition on the Si(100)-(2×1) surface Journal of Physical Chemistry B. 107: 9319-9324.  1
2003 Wang GT, Mui C, Tannaci JF, Filler MA, Musgrave CB, Bent SF. Reactions of cyclic aliphatic and aromatic amines on Ge(100)-2×1 and Si(100)-2×1 Journal of Physical Chemistry B. 107: 4982-4996.  1
2002 Wang GT, Mui C, Musgrave CB, Bent SF. 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. Journal of the American Chemical Society. 124: 8990-9004. PMID 12137555 DOI: 10.1021/ja026330w  1
2002 Mui C, Han JH, Wang GT, Musgrave CB, Bent SF. Proton transfer reactions on semiconductor surfaces. Journal of the American Chemical Society. 124: 4027-38. PMID 11942841 DOI: 10.1021/ja0171512  1
2002 Widjaja Y, Musgrave CB. Atomic layer deposition of hafnium oxide: A detailed reaction mechanism from first principles Journal of Chemical Physics. 117: 1931-1934. DOI: 10.1063/1.1495847  1
2002 Widjaja Y, Musgrave CB. Quantum chemical study of the elementary reactions in zirconium oxide atomic layer deposition Applied Physics Letters. 81: 304-306. DOI: 10.1063/1.1490415  1
2002 Kang JK, Musgrave CB. A quantum chemical study of the self-directed growth mechanism of styrene and propylene molecular nanowires on the silicon (100) 2×1 surface Journal of Chemical Physics. 116: 9907-9913. DOI: 10.1063/1.1476005  1
2002 Widjaja Y, Musgrave CB. Quantum chemical study of the mechanism of aluminum oxide atomic layer deposition Applied Physics Letters. 80: 3304-3306. DOI: 10.1063/1.1473237  1
2002 Widjaja Y, Musgrave CB. Atomistic mechanism of the initial oxidation of the clean Si(100)-(2×1) surface by O2 and SiO2 decomposition Journal of Chemical Physics. 116: 5774-5780. DOI: 10.1063/1.1456036  1
2002 Kang JK, Musgrave CB. Mechanism of atomic layer deposition of SiO 2 on the silicon (100)-2×1 surface using SiCl 4 and H 2O as precursors Journal of Applied Physics. 91: 3408-3414. DOI: 10.1063/1.1436294  1
2002 Kang JK, Musgrave CB. The mechanism of HF/H2O chemical etching of SiO2 Journal of Chemical Physics. 116: 275-280. DOI: 10.1063/1.1420729  1
2002 Widjaja Y, Heyman A, Musgrave CB. Density functional theory study of atomic nitrogen on the Si(100)-(2 × 1) surface Journal of Physical Chemistry B. 106: 2643-2648. DOI: 10.1021/jp013335r  1
2001 Senosiain JP, Han JH, Musgrave CB, Golden DM. Use of quantum methods for a consistent approach to combustion modelling: hydrocarbon bond dissociation energies. Faraday Discussions. 173-89; discussion 2. PMID 11877990  1
2001 Widjaja Y, Musgrave CB. Ab initio study of the initial growth mechanism of silicon nitride on Si(100)-(2 × 1) using NH3 Physical Review B - Condensed Matter and Materials Physics. 64: 2053031-2053039. DOI: 10.1103/PhysRevB.64.205303  1
2001 Kang JK, Musgrave CB. The effect of an electric field on the chemical vapour deposition of (100) diamond Nanotechnology. 12: 258-264. DOI: 10.1088/0957-4484/12/3/310  1
2001 Kang JK, Musgrave CB. Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation Journal of Chemical Physics. 115: 11040-11051. DOI: 10.1063/1.1415079  1
2001 Mui C, Wang GT, Bent SF, Musgrave CB. Reactions of methylamines at the Si(100)-2×1 surface Journal of Chemical Physics. 114: 10170-10180. DOI: 10.1063/1.1370056  1
2001 Wang GT, Mui C, Musgrave CB, Bent SF. Example of a thermodynamically controlled reaction on a semiconductor surface: Acetone on Ge(100)-2 × 1 Journal of Physical Chemistry B. 105: 12559-12565. DOI: 10.1021/jp013058o  1
2001 Lee SK, Musgrave CB, Zhao P, Stebbins JF. Topological disorder and reactivity of borosilicate glasses: Quantum chemical calculations and 17O and 11B NMR study Journal of Physical Chemistry B. 105: 12583-12595. DOI: 10.1021/jp012119f  1
2001 Hall MA, Mui C, Musgrave CB. DFT study of the adsorption of chlorosilanes on the Si(100)-2 × 1 surface Journal of Physical Chemistry B. 105: 12068-12075. DOI: 10.1021/jp0118874  1
2001 Jeung KK, Musgrave CB. Theoretical study of the chemical vapor deposition of (100) silicon from silane Physical Review B - Condensed Matter and Materials Physics. 64: 2453301-24533011.  1
2001 Senosiain JP, Han JH, Musgrave CB, Golden DM. Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies Faraday Discussions. 119: 173-189.  1
2001 Wang GT, Mui C, Musgrave CB, Bent SF. Effect of a methyl-protecting group on the adsorption of pyrrolidine on Si(100)-2 × Journal of Physical Chemistry B. 105: 3295-3299.  1
2001 Senosiain JP, Musgrave CB, Golden DM. Use of quantum methods with transition state theory: Application to H-atom metathesis reactions Journal of Physical Chemistry A. 105: 1669-1675.  1
2000 Kang JK, Musgrave CB. A theoretical study of the chemical vapor deposition of (100) diamond: An explanation for the slow growth of the (100) surface The Journal of Chemical Physics. 113: 7582-7587. DOI: 10.1063/1.1311976  0.2
2000 Widjaja Y, Musgrave CB. Density functional theory study of the nonlocal effects of NH3 adsorption and dissociation on Si(100)-(2×1) Surface Science. 469: 9-20. DOI: 10.1016/S0039-6028(00)00810-4  1
2000 Zubkov V, Senosiain JP, Aronowitz S, Sukharev V, Musgrave CB. Boron diffusion mechanism in silicon oxide using AB initio methods Materials Research Society Symposium - Proceedings. 610: B5.11.1-B5.11.6.  1
2000 Mui C, Bent SF, Musgrave CB. A theoretical study of the structure and thermochemistry of 1,3-butadiene on the Ge/Si(100)-2 × 1 surface Journal of Physical Chemistry A. 104: 2457-2462.  1
2000 Widjaja Y, Mysinger MM, Musgrave CB. Ab Initio Study of Adsorption and Decomposition of NH3 on Si(100)-(2×1) Journal of Physical Chemistry B. 104: 2527-2533.  1
1999 Ricca A, Musgrave CB. Theoretical study of the Cl-passivated Si(111) surface Surface Science. 430: 116-125. DOI: 10.1016/S0039-6028(99)00407-0  1
1999 Ricca A, Bauschlicher CW, Kang JK, Musgrave CB. Hydrogen abstraction from a diamond (111) surface in a uniform electric field Surface Science. 429: 199-205. DOI: 10.1016/S0039-6028(99)00377-5  1
1999 Wang GT, Mui C, Musgrave CB, Bent SF. Cycloaddition of Cyclopentadiene and Dicyclopentadiene on Si(100)-2x1: Comparison of Monomer and Dimer Adsorption Journal of Physical Chemistry B. 103: 6803-6808.  1
1995 Musgrave CB, Harris SJ, Goddard WA. The surface-radical-surface-olefin recombination step for CVD growth of diamond. Calculation of the rate constant from first principles Chemical Physics Letters. 247: 359-365. DOI: 10.1016/S0009-2614(95)01243-5  1
1995 Musgrave CB, Dasgupta S, Goddard WA. Hessian biased force field for polysilane polymers Journal of Physical Chemistry. 99: 13321-13333.  1
1991 Musgrave CB, Perry JK, Merkle RC, Goddard WA. Theoretical studies of a hydrogen abstraction tool for nanotechnology Nanotechnology. 2: 187-195. DOI: 10.1088/0957-4484/2/4/004  1
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