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Electron and Hydride Addition to Gold(I) Thiolate Oligomers: Implications for Gold–Thiolate Nanoparticle Growth Mechanisms
Electron and hydride addition to Au(I):SR oligomers is investigated using density functional theory. Cyclic and chain-like clusters are examined in this work. Dissociation to Au– ions and Aun(SR)n+1–Expand
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Oxidation of gold clusters by thiols.
The formation of gold-thiolate nanoparticles via oxidation of gold clusters by thiols is examined in this work. Using the BP86 density functional with a triple ζ basis set, the adsorption ofExpand
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The golden pathway to thiolate-stabilized nanoparticles: following the formation of gold(I) thiolate from gold(III) chloride.
Pathways for the formation of gold thiolate complexes from gold(III) chloride precursors AuCl(4)(-) and AuCl(3) are examined. This work demonstrates that two distinct reaction pathways are possible;Expand
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Incremental binding energies of gold(I) and silver(I) thiolate clusters.
Density functional theory is used to find incremental fragmentation energy, overall dissociation energy, and average monomer fragmentation energy of cyclic gold(I) thiolate clusters and anionic chainExpand
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NONLIN: Software for Earthquake Engineering Education
NONLIN is a computer program that has been specifically designed to enhance learning in graduate university classes and continuing education seminars that cover subjects related to structu ral dynamics and earthquake engineering. Expand
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Prediction of nonradical Au(0)-containing precursors in nanoparticle growth processes.
This density functional theory (DFT) investigation examines the formation of nonradical Au(0) species from the reduction of Au(I) species. The Au(I) complexes of interest are AuCl2(-), AuBr2(-),Expand
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Theoretical examination of solvent and R group dependence in gold thiolate nanoparticle synthesis.
The growth of gold thiolate nanoparticles can be affected by the solvent and the R group on the ligand. In this work, the difference between methanol and benzene solvents as well as the effect ofExpand
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Computational Investigation of the Preferred Binding Modes of N2O in Group 8 Metal Complexes.
Nitrous oxide (N2O) is a potentially important oxidant for green chemistry applications but thus far has shown limited examples as a ligand for transition metal complexes. Given the lack of reportedExpand
A topological isomer of the Au25(SR)18- nanocluster.
Energetically low-lying structural isomers of the much-studied thiolate-protected gold cluster Au25(SR)18- are discovered from extensive (80 ns) molecular dynamics (MD) simulations using the reactiveExpand