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- Publications
- Influence
Electron and Hydride Addition to Gold(I) Thiolate Oligomers: Implications for Gold–Thiolate Nanoparticle Growth Mechanisms
- Brian M Barngrover, C. Aikens
- Chemistry
- 11 April 2011
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
Oxidation of gold clusters by thiols.
- Brian M Barngrover, C. Aikens
- Chemistry, Medicine
- The journal of physical chemistry. A
- 14 June 2013
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 of… Expand
The golden pathway to thiolate-stabilized nanoparticles: following the formation of gold(I) thiolate from gold(III) chloride.
- Brian M Barngrover, C. Aikens
- Chemistry, Medicine
- Journal of the American Chemical Society
- 24 July 2012
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
Incremental binding energies of gold(I) and silver(I) thiolate clusters.
- Brian M Barngrover, C. Aikens
- Chemistry, Medicine
- The journal of physical chemistry. A
- 26 September 2011
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 chain… Expand
NONLIN: Software for Earthquake Engineering Education
- F. Charney, Brian M Barngrover
- Computer Science
- 21 May 2004
TLDR
Prediction of nonradical Au(0)-containing precursors in nanoparticle growth processes.
- Brian M Barngrover, Timothy J Manges, C. Aikens
- Chemistry, Medicine
- The journal of physical chemistry. A
- 22 January 2015
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
Theoretical examination of solvent and R group dependence in gold thiolate nanoparticle synthesis.
- Suzanne M. Neidhart, Brian M Barngrover, C. Aikens
- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 11 March 2015
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 of… Expand
Theoretical investigation of the growth mechanism of gold thiolate nanoparticles
- Brian M Barngrover
- Chemistry
- 24 March 2015
Computational Investigation of the Preferred Binding Modes of N2O in Group 8 Metal Complexes.
- Kylie Fields, Brian M Barngrover, J. B. Gary
- Chemistry, Medicine
- Inorganic chemistry
- 25 November 2020
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 reported… Expand
A topological isomer of the Au25(SR)18- nanocluster.
- M. F. Matus, S. Malola, Emily Kinder Bonilla, Brian M Barngrover, C. Aikens, H. Häkkinen
- Materials Science, Medicine
- Chemical communications
- 16 June 2020
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 reactive… Expand