Search Results - "Phelps, Donald K"

Density Functional Theory Calculations of the Energetics and Kinetics of Jet Fuel Autoxidation Reactions by Zabarnick, Steven, Phelps, Donald K

“…Density functional theory calculations of the energetics and kinetics of important reactions for jet fuel oxidation are reported. The B3LYP functional along…”
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First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface by Yamada, Takahiro, Phelps, Donald K., van Duin, Adri C. T.

“…Detailed formaldehyde adsorption and dissociation reactions on Fe(100) surface were studied using first principle calculations and molecular dynamics (MD)…”
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Multispectroscopic (FTIR, XPS, and TOFMS−TPD) Investigation of the Core−Shell Bonding in Sonochemically Prepared Aluminum Nanoparticles Capped with Oleic Acid by Lewis, William K, Rosenberger, Andrew T, Gord, Joseph R, Crouse, Christopher A, Harruff, Barbara A, Fernando, K. A. Shiral, Smith, Marcus J, Phelps, Donald K, Spowart, Jonathon E, Guliants, Elena A, Bunker, Christopher E

“…Organically capped metal nanoparticles are an attractive alternative to more conventional oxide-passivated materials, due to the lower reaction temperatures…”
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Development of an advanced, thermally stable, coal-based jet fuel by Balster, Lori M., Corporan, Edwin, DeWitt, Matthew J., Edwards, J. Timothy, Ervin, Jamie S., Graham, John L., Lee, Seong-Young, Pal, Sibtosh, Phelps, Donald K., Rudnick, Leslie R., Santoro, Robert J., Schobert, Harold H., Shafer, Linda M., Striebich, Richard C., West, Zachary J., Wilson, Geoffrey R., Woodward, Roger, Zabarnick, Steven

“…A candidate coal-based jet fuel that would serve the dual purpose of providing propulsion energy and excellent heat-sink capabilities was produced at…”
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Spontaneous Hydrogen Generation from Organic-Capped Al Nanoparticles and Water by Bunker, Christopher E, Smith, Marcus J, Fernando, K. A. Shiral, Harruff, Barbara A, Lewis, William K, Gord, Joseph R, Guliants, Elena A, Phelps, Donald K

“…The development of technologies that would lead toward the adoption of a hydrogen economy requires readily available, safe, and environmentally friendly access…”
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Compatibility of DiEGME and TriEGME Fuel System Icing Inhibitor Additives with BMS 10-39 Aircraft Tank Topcoat Material by Zabarnick, Steven, Adams, Ryan, West, Zachary, DeWitt, Matthew J, Shafer, Linda, Striebich, Richard, Delaney, Charles L, Phelps, Donald K

“…In recent years, the fuel system icing inhibitor (FSII) diethylene glycol monomethyl ether (DiEGME) has been implicated in an increasing incidence of peeling…”
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Theoretical studies of viral capsid proteins by Phelps, Donald K, Speelman, Brent, Post, Carol Beth

“…Recent results in structural biology and increases in computer power have prompted initial theoretical studies on capsids of nonenveloped icosahedral viruses…”
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Solvent dynamical effects in electron transfer: some predicted modifications in the presence of reactant vibrational activation and comparisons with experiment by Phelps, Donald K, Weaver, Michael J

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Solvent dynamical effects in electron transfer: electrochemical-exchange kinetics of sesquibicyclic hydrazines as a probe of coupled vibrational activation by Phelps, Donald K, Ramm, Michael T, Wang, Yichun, Nelsen, Stephen F, Weaver, Michael J

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Nonlocal electrostatic effects on electron-transfer activation energies: some consequences for and comparisons with electrochemical and homogeneous-phase kinetics by Phelps, Donald K, Kornyshev, A. A, Weaver, Michael J

“…The combined role of field penetration into the metal electrode and solvent spatial correlations (nonlocal electrostatics) upon the outer-shell free energy of…”
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Effects of donor-acceptor electronic interactions on the rates of gas-phase metallocene electron-exchange reactions by Phelps, Donald K, Gord, James R, Freiser, Ben S, Weaver, Michael J

“…Rate constants for electron self-exchange, k{sub ex}, of five cobaltocenium-cobaltocene and ferrocenium-ferrocene couples in the gas phase have been measured…”
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A Novel Basis for Capsid Stabilization by Antiviral Compounds by Phelps, Donald K., Post, Carol Beth

“…Picornaviruses are inactivated by a family of hydrophobic drugs that bind at an internal site in the viral capsid and inhibit viral uncoating. A basis for the…”
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Molecular dynamics investigation of the effect of an antiviral compound on human rhinovirus by PHELPS, DONALD K., POST, CAROL BETH

“…The factors that influence the enhanced stability observed experimentally of human rhinovirus 14 (HRV14) upon binding a hydrophobic antiviral drug have been…”
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Influence of an antiviral compound on the temperature dependence of viral protein flexibility and packing: a molecular dynamics study by Phelps, D K, Rossky, P J, Post, C B

“…The antiviral activity of compounds that bind an internal pocket of picornaviruses is due in part to stabilization of the protein capsid and inhibition of the…”
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Influence of an antiviral compound on the temperature dependence of viral protein flexibility and packing: a molecular dynamics study 1 1Edited by B. Honig by Phelps, Donald K., Rossky, Peter J., Post, Carol B.

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Tissue-specific differences in accumulation of stress proteins in Mytilus edulis exposed to a range of copper concentrations by Sanders, B M, Martin, L S, Howe, S R, Nelson, W G, Hegre, E S, Phelps, D K

“…This study examines the expression and accumulation of two major stress proteins, stress70 and chaperonin60 (cpn60), in the gill and mantle of blue mussels,…”
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