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Author: anne chaka
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1. Structure and stability of hydrated ß-MnO2 surfaces
Published: 5/9/2012
Authors: Gloria Ann Oxford, Anne Marie Chaka
Abstract: Hydration of the β-MnO2 (110), (100), and (101) surfaces is investigated using a combination of periodic density functional theory and ab initio thermodynamics. Fully hydrated surfaces are found to be significantly more stable than the stoichio ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=910439

2. Density functional theory study of the gamma-MnOOH (010) surface: Response to oxygen and water partial pressures
Published: 11/15/2011
Authors: Gloria Ann Oxford, Anne Marie Chaka
Abstract: Ab initio thermodynamics was combined with density functional theory calculations to identify stable gamma-MnOOH (010) surface terminations in response to varying oxygen and water partial pressures. Within the range of accessible oxygen chemical po ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=908713

3. Simulation approaches for studying the conductance behavior of gold nanowires during tensile deformation.
Published: 9/30/2011
Authors: Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: Under tensile deformation, gold nanowires thin progressively through a series of metastable ordered structures down to a single atom chain. The conductance of these 1D, 2D or 3D evolving self-ordered atomic structures are examined and used as test c ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=907824

4. Electron Transport in Gold Nanowires: Stable 1-, 2- and 3-Dimensional Atomic Structures and Non-Integer Conduction States
Published: 9/14/2011
Authors: Francesca M Tavazza, Douglas T Smith, Lyle E Levine, Jon Robert Pratt, Anne Marie Chaka
Abstract: Experimental conductivity measurements made during highly stable tensile deformation of Au nanowires show a rich variety of behaviors, including non-integer quantum conductance plateaus, transitions and slopes. Using tight binding conductance cal ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906808

5. First Principles Calculations of Clean, Oxidized, and Reduced beta-MnO2 Surfaces
Published: 9/1/2011
Authors: Gloria Ann Oxford, Anne Marie Chaka
Abstract: Stoichiometric and defective terminations of the β-MnO2 (110), (100), and (101) surfaces are investigated as a function of oxygen partial pressure and temperature using ab initio thermodynamics. In agreement with studies on other rutile-type min ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=907825

6. The sixth industrial fluid properties simulation challenge
Published: 7/28/2011
Authors: F Case, Anne Marie Chaka, Jonathan D Moore, Raymond Dale Mountain, Richard Ross, Vincent K Shen, Eric A. Stahlberg
Abstract: The sixth industrial fluid properties simulation challenge was held in 2010. The contestants were challenged to predict mutual solubility in liquid-liquid equilibria (LLE) for the PROGLYDE DMM + water system at various temperatures and atmospheric pr ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=908335

7. Structural changes during the formation of gold single atom chains: stability criteria and electronic structure
Published: 6/17/2010
Authors: Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: Under tensile deformation, Au nanowires (NWs) elongate to form single atom chains via a series of intermediate structural transformations. These intermediate structures are investigated using semistatic density functional theory (DFT), with particu ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=903794

8. An Ultra-Stable Platform for the Study of Single-Atom Chains
Published: 5/16/2010
Authors: Douglas T Smith, Jon Robert Pratt, Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: We describe a surface probe instrument capable of sustaining single-atomic-bond junctions in the electronic quantum-conduction regime for tens of minutes, and present results for Au junctions that can be locked stably in n = 1 and n = 2 quantum con ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=903846

9. Density functional theory study of clean, hydrated, and defective alumina (1-102) surfaces
Published: 4/1/2010
Authors: Sara E. Mason, Christopher R. Iceman, Thomas P. Trainor, Anne Marie Chaka
Abstract: We report an ab initio thermodynamic analysis of the a-Al2O3 (1-102) surface aimed at understanding the experimentally observed terminations over a range of surface preparation conditions, as well as a novel stoichiometric model for the (2x1) surface ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=904117

10. Molecular-level understanding of environmental interfaces using density functional theory modeling
Published: 2/22/2010
Authors: Sara E. Mason, Anne Marie Chaka, Thomas P. Trainor, Christopher Iceman
Abstract: The ability to apply existing density functional theory-based modeling techniques to timely research problems in environmental chemistry is demonstrated by an {\em ab initio} thermodynamics investigation of stable hydrated oxide surface models and a ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=905560



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