Search Results - "Goddard, W.A."

Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru):  Application to Direct Methanol Fuel Cells by Kua, Jeremy, Goddard, William A

“…Using first principles quantum mechanics [nonlocal density functional theory (B3LYP)], we calculated the 13 most likely intermediate species for methanol…”
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Ultra-elastic and inelastic impact of Cu nanoparticles by Han, L.B., An, Q., Luo, S.N., Goddard, W.A.

“…The degree of elasticity for the impact of a particle with a rigid wall is normally characterized with the restitution parameter, R. We examine such impact…”
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Molecular basis for the interplay of apoptosis and proliferation mediated by Bcl-xL:Bim interactions by Edderkaoui, M, Abrol, R, Lee, P, Goddard, W.A, Pandol, S.J

“…Methods: We applied structural analysis and computational modeling of the inter-residue interactions at the Bcl-xL:Bim protein-protein interface to predict and…”
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Thermochemistry of silicic acid deprotonation: comparison of gas-phase and solvated DFT calculations to experiment by Sefcik, J, Goddard, W.A

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Gas phase and surface kinetic processes in polycrystalline silicon hot-wire chemical vapor deposition by Holt, J.K, Swiatek, M, Goodwin, D.G, Muller, R.P, Goddard, W.A, Atwater, Harry A

“…Experiments and numerical simulations have been conducted to determine critical parameters for growth of polycrystalline silicon via hot-wire chemical vapor…”
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Pathway of in situ polymerization of 1,3-dioxolane in LiPF6 electrolyte on Li metal anode by Xie, M., Wu, Y., Liu, Y., Yu, P.P., Jia, R., Goddard, W.A., Cheng, T.

“…Although the lithium metal battery has been considered to be one of the most promising candidates to facilitate high-density energy storage, the practical…”
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Superlubricity and tribochemistry of polyhydric alcohols by Matta, C., Joly-Pottuz, L., De Barros Bouchet, M. I., Martin, J. M., Kano, M., Zhang, Qing, Goddard, W. A.

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Calcium chloride adsorption at liquid-liquid interfaces: A molecular dynamics simulation study by Khiabani, N.P., Bahramian, A., Chen, P., Pourafshary, P., Goddard, W.A., Ejtehadi, M.R.

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Linear Artificial Molecular Muscles by Liu, Yi, Flood, Amar H, Bonvallet, Paul A, Vignon, Scott A, Northrop, Brian H, Tseng, Hsian-Rong, Jeppesen, Jan O, Huang, Tony J, Brough, Branden, Baller, Marko, Magonov, Sergei, Solares, Santiago D, Goddard, William A, Ho, Chih-Ming, Stoddart, J. Fraser

“…Two switchable, palindromically constituted bistable [3]rotaxanes have been designed and synthesized with a pair of mechanically mobile rings encircling a…”
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A virtual test facility for simulating the dynamic response of materials by Aivazis, M., Goddard, W.A., Meiron, D., Ortiz, M., Pool, J., Shepherd, J.

“…The goal of the Caltech Center is to construct a virtual test facility (VTF): a problem solving environment for full 3D parallel simulation of the dynamic…”
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Faster initiating olefin metathesis catalysts from introducing double bonds into cyclopropyl, cyclobutyl and cyclopentyl derivatives of Hoveyda-Grubbs precatalysts by Trzaskowski, B., Goddard, W.A., Grela, K.

“…[Display omitted] We have used the M06-D3 flavor of density functional theory (DFT) to investigate the structures and free energies of initiation for a series…”
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The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study by Chakraborty, Debashis, Muller, Richard P, Dasgupta, Siddharth, Goddard, William A

“…Gas phase hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is a relatively stable molecule which releases a large amount of energy upon decomposition. Although…”
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Poly(amidoamine) Dendrimers:  A New Class of High Capacity Chelating Agents for Cu(II) Ions by Diallo, Mamadou S, Balogh, Lajos, Shafagati, Abdul, Johnson, James H, Goddard, William A, Tomalia, Donald A

“…This communication describes preliminary results of an experimental investigation of the binding of Cu(II) ions to poly(amidoamine) (PAMAM) dendrimers in…”
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Crystal Structures and Properties of Nylon Polymers from Theory by Dasgupta, Siddharth, Hammond, Willis B, Goddard, William A

“…A complete force field (MSXX) for simulation of all nylon polymers is derived from ab initio quantum calculations. Special emphasis is given to the accuracy of…”
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Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines by Ramachandran, Sunder, Tsai, Bao-Liang, Blanco, Mario, Chen, Huey, Tang, Yongchun, Goddard, William A

“…Some of the most effective corrosion inhibitors for oil field pipeline applications are the oleic imidazoline (OI) class of molecules. However, the mechanism…”
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Valence-bond charge-transfer model for nonlinear optical properties of charge-transfer organic molecules by Lu, D., Chen, G., Goddard, W.A. III, Perry, J.W.

“…The nonlinear optical properties of charge-transfer organic materials are discussed in the framework of a simple valence-bond charge-transfer model. This model…”
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A Radically Configurable Six-State Compound by Barnes, Jonathan C., Fahrenbach, Albert C., Cao, Dennis, Dyar, Scott M., Frasconi, Marco, Giesener, Marc A., Benítez, Diego, Tkatchouk, Ekaterina, Chernyashevskyy, Oleksandr, Shin, Weon Ho, Li, Hao, Sampath, Srinivasan, Stern, Charlotte L., Sarjeant, Amy A., Hartlieb, Karel J., Liu, Zhichang, Carmieli, Raanan, Botros, Youssry Y., Choi, Jang Wook, Slawin, Alexandra M. Z., Ketterson, John B., Wasielewski, Michael R., Goddard, William A., Stoddart, J. Fraser

“…Most organic radicals possess short lifetimes and quickly undergo dimerization or oxidation. Here, we report on the synthesis by radical templation of a class…”
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Copolymerization Studies of Vinyl Chloride and Vinyl Acetate with Ethylene Using a Transition-Metal Catalyst by Boone, Harold W, Athey, Phillip S, Mullins, Michael J, Philipp, Dean, Muller, Richard, Goddard, William A

“…Since the advent of Ziegler−Natta polymerization of ethylene, attempts have been made to extend coordination polymerization to commercially important monomers…”
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Methane partial oxidation in iron zeolites: theory versus experiment by Knops-Gerrits, P.P., Goddard, W.A.

“…The conversion of methane to methanol over zeolitic α-oxygen sites has been demonstrated using Fe-ZSM-5. To discriminate between mono- and poly-nuclear active…”
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Ab Initio Quantum Mechanical Study of the Structures and Energies for the Pseudorotation of 5‘-Dehydroxy Analogues of 2‘-Deoxyribose and Ribose Sugars by Brameld, Ken A, Goddard, William A

“…We have used ab initio quantum mechanical (QM) methods to determine the potential energy of pseudorotation for…”
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