Publications

Displaying 1 - 25 of 100

Ab Initio Study of the Reactions Between a Series of Substituted Singlet Nitrenium Ions and Water

October 12, 2021

Author(s)

A A. Restrepo-Cossio, M Marquez, F Mari, Carlos A. Gonzalez

Highly correlated ab initio molecular orbital calculations have been used to study the energetics and mechanisms governing the reactions of a series of substituted singlet nitrenium ions ( 1[R-N-H] +, R=H, Cl, F, CN and Me) and water in gas phase and in

Comparative Ab initio Treatment (Hartree-Fock, Density-Functional Theory, MP2 and Quadratic Configuration Interactions) of the Cycloaddition of Phosphorus Ylides with Formaldehyde

October 12, 2021

Author(s)

A A. Restrepo-Cossio, Carlos A. Gonzalez, F Mari

In this study we describe the results of the application of several ab initio methods to the reactions of four unstabilized ylides (H[d3]P=CH[d2], H[d2]MeP=CH[d2], HMe[d2]P=CH[d2] and Me[d3]P=CH[d2]) with formaldehyde to form their respective

Electronic Structure Effects on the Formation and the Stability of Suspended Transition Metal Monatomic Chains

October 12, 2021

Author(s)

A Hasmy, Luis C. Rincon, R M. Hernandez, V Mujica, M Marquez, Carlos A. Gonzalez

In spite of the intense research activities devoted to the study of the achieved thinner wire (a suspended linear monatomic chain (1-19)), the high stability and the linear structure that this chain exhibits still remain a mysterious(11; 12). Moreover, the

Electronic Structure Rearrangements as a Source of Negative Differential Resistance in Molecules

October 12, 2021

Author(s)

Y Simon-Manso, Carlos A. Gonzalez, V Mujica, Y Aray, M Ratner

A qualitative explanation for the experimentally observed negative differential resistance (NDR) in current-voltage characteristics of molecule-metal tunneling junctions is provided. The model is based in DFT calculations of the electronic structure of

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

Theoretical Evidence for C-F Bond Activation by a Fluoro-calix[4]Pyrrole-tert-Amine Macrocycle

October 12, 2021

Author(s)

Fredrik Haeffner, M Marquez, Carlos A. Gonzalez

Density Functional Theory as well as highly correlated ab initio molecular orbital theory was used to explore the possibility of activating C-F bonds in fluoroalkanes by organic macrocyles. The results indicate that the reaction between fluoro-calix[4

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

Opportunities for National Metrology Institutes and Reference Material Producers to Ensure Global Food Safety: A Companion Report

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

Visual Mass-Spec Share (vMS-Share): A New Public Web-Based Mass Spectrometry Visualization and Data Mining Repository

March 21, 2019

Author(s)

Niksa Blonder, Benjamin C. Orsburn, Josip Blonder, Carlos A. Gonzalez

Herein we introduce the Visual Mass-Spec Share (vMS-Share), a new public mass spectrometric (MS) repository and data mining website/resource freely accessible at https://vmsshare.nist.gov. vMS-Share is a webbased application developed for instant

Exploring the Borderland between Physics and Chemistry: Theoretical Methods in the Study of Atomic Clusters

December 10, 2010

Author(s)

Yamil Simon, Carlos A. Gonzalez, Patricio Fuentealba

Experimental and theoretical studies of atomic clusters have proven to be a challenging research theme, but also one of great practical importance in developing new technologies [1 and references therein]. The physical and chemical properties of atomic

Ionic Hydrogen bond Networks and Ion Solvation 1. An Efficient Monte Carlo / Quantum Mechanical Method for Structural Search and Energy Computation: Ammonium / Water

February 25, 2009

Author(s)

Yi-Lei Zhao, Michael Mautner, Carlos A. Gonzalez

Hydrogen bond networks about solvated ions can form many alternative structures, requiring extensive conformational searches with accurate but affordable energy computation. Combining Monte Carlo searches with the OPLS-AA force field plus geometry

Identification of Active Sites of Biomolecules II: Saccharide and Transition Metal ion in Aqueous Solution

February 23, 2009

Author(s)

Orkid Coskuner, Denis E. Bergeron, Luis C. Rincon, Jeffrey W. Hudgens, Carlos A. Gonzalez

We discuss the coordination mechanism of FeIII and methyl-a-mannopyranoside in aqueous solution using a recently presented integrated approach comprising ab initio electronic structure calculations, molecular dynamics simulations, and mass spectrometric

Phosphine Polymerization by Nitric Oxide: Experimental Characterization and Theoretical Predictions of Mechanism

December 22, 2008

Author(s)

Yi-Lei Zhao, Jason W. Flora, Stephen Garrison, Carlos A. Gonzalez, K. N. Houk, Manuel Marquez

A yellow solid material [PxHy] has been obtained in the reaction of phosphine (PH3) and nitric oxide (NO) at room temperature, and characterized by TGA-MS and ATR-FTIR, along with the previous SEM and X-ray fluorescence spectroscopy. In this work using

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