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Publications

Search Publications by

Carlos A. Gonzalez (Fed)

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Displaying 1 - 25 of 50

Systematic Study of Cancellation of Errors in the Benzene Dimer Interaction Energy

October 12, 2021
Author(s)
Ines Gonzalez, Stephen L. Garrison, M Marquez, Carlos A. Gonzalez, E C. Lim
We present a broadly applicable method or diagnostic for the appropriateness of the counterpoise correction and illustrate its value via calculations on the benzene dimer. The results also explain the fortuitous cancellation of errors that led to good

Harnessing Measurement Science to Advance Food Safety

April 15, 2020
Author(s)
Melissa M. Phillips, David M. Bunk, Carlos A. Gonzalez, Scott A. Jackson, Leah R. Kauffman, Katrice A. Lippa, Catherine A. Rimmer, Stephen Semancik, Michael R. Winchester, Laura J. Wood

Crystal Asymmetry Induces Single-Atom Chain Formation in Gold Nanowires

October 16, 2008
Author(s)
Francesca Tavazza, A Hasmy, Lyle E. Levine, Anne M. Chaka, Luis C. Rincon, M Marquez, Carlos A. Gonzalez
We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that the chain formation

Ligand Exchange Reactions in the Formation of Diphosphine-Protected Gold Clusters

August 14, 2008
Author(s)
Denis E. Bergeron, Orkid Coskuner, Jeffrey W. Hudgens, Carlos A. Gonzalez
Electrospray ionization mass spectrometry is employed to study the formation of L3- and L5-protected gold clusters (L3 = 1,3-Bis(diphenylphosphino)propane; L5 = 1,5-Bis(diphenylphosphino)pentane), and it is found that molecular complexes in which Au+ is

Glycosidic Linkage Conformation of Methyl-alpha-Mannopyranoside

July 31, 2008
Author(s)
Orkid Coskuner, Denis E. Bergeron, Luis C. Rincon, Jeffrey W. Hudgens, Carlos A. Gonzalez
We study the preferred conformation of the glycosidic linkage of methyl--mannopyranoside in the gas phase and in aqueous solution. Results obtained utilizing Car Parrinello molecular dynamics (CPMD) simulations are compared to those obtained from

Extended Huckel Tight-Binding Approach to Electronic Excitations

July 25, 2008
Author(s)
Luis C. Rincon, Anwar Hasmy-Aguilar, Carlos A. Gonzalez, Rafael Almeida
In this work we propose the application of a self-consistent Extended Huckel Tight Binding method in the computation of the absorption optical spectrum of molecules within the linear response time dependent Density Functional formalism. The Extended Huckel

Impact of Swapping Ethyl for Phenyl Groups on Diphosphine-Protected Undecagold

September 1, 2007
Author(s)
Justin Golightly, Lin Gao, A W. Castleman, Denis E. Bergeron, Jeffrey W. Hudgens, Rudolph Magyar, Carlos A. Gonzalez
1,3-Bis(diethylphosphino)propane (depp) protected gold clusters are synthesized and studied via electrospray ionization mass spectrometry. An undecagold cluster, [Au11(depp)4Cl2]+, is observed under soft ionization conditions, and is found to persist in

N-Nitrosation of Amines by NO 2 and NO: A Theoretical Study

March 22, 2007
Author(s)
Yi-Lei Zhao, Stephen L. Garrison, Carlos A. Gonzalez, William D. Thweatt, M Marquez
Gas-phase nitrosation implies an alternative non-ionic pathway different from the nitrosonium-nitrosation by acidification of nitrite. Electronic structure calculations discussed in this work suggest a free radical mechanism, in which NO2 abstracts a

Rapid Fixation of Methylene Chloride By a Macrocyclic Amine

March 1, 2005
Author(s)
J C. Lee, Keith J. Stanger, Bruce C. Noll, Carlos A. Gonzalez, M Marquez, Bradley D. Smith
A simple macrocyclic amine is alkylated by methylene chloride to give a quaternary ammonium chloride salt. When methylene chloride is the solvent, the reaction exhibits pseudo first order kinetics, and the reaction half-life at 25.0 C is 2.0 minutes. The