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Author: carlos gonzalez

Displaying records 11 to 20 of 46 records.
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11. Rapid Fixation of Methylene Chloride By a Macrocyclic Amine
Published: 3/1/2005
Authors: J C Lee, Keith J Stanger, Bruce C Noll, Carlos A Gonzalez, M Marquez, Bradley D Smith
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831957

12. A Quasimolecular Approach to the Conductance of Molecule-Metal Junctions: Theory and Application to Voltage-Induced Conductance Switching
Published: 12/1/2004
Authors: Carlos A Gonzalez, Y Simon-Manso, J Batteas, M Marquez, M Ratner, V Mujica
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831927

13. Direct Combined ab Initio/Transition State Theory Study of the Kinetics of the Abstraction Reactions of Halogenated Methanes With Hydrogen Atoms
Published: 11/1/2004
Authors: F Louis, Carlos A Gonzalez, J P Sawerysyn
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831940

14. Electrostatics for Exploring the Nature of the Hydrogen Bonding in Poly-ethylene Oxide Hydration
Published: 2/1/2004
Authors: Y Aray, M Marquez, J Rodriguez, D Vega, Y Simon-Manso, S Coll, Carlos A Gonzalez, D A Weitz
Abstract: Poly-ethylene oxide (PEO) is a nonionic surfactant of great scientific and technological interest for a wide variety of applications, many of which depend upon the properties of the polymer in aqueous solution. [1] It is commonly used as lubricants, ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831917

15. Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals
Published: 11/1/2003
Authors: F Louis, Carlos A Gonzalez, J P Sawerysyn
Abstract: The oxidation of carbon monoxide by ClO radicals was studied by ab initio molecular orbital theory calculations. Geometry optimizations and vibrational frequencies were computed using two methods: Moller-Plesset second-order perturbation theory (MP ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831915

16. Evaluation of the Hartree-Fock Dispersion (HFD) Model as Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters: Comparison of the HFD and MP2 Intermolecular Potentials
Published: 11/1/2003
Authors: Carlos A Gonzalez, E C Lim
Abstract: The performance of the Hartree-Fock dispersion (HFD) model for aromatic clusters has been evaluated by comparing the HFD/6-31G intermolecular potentials with the MP2/6-31G potentials for dimers of four aromatic hydrocarbons (benzene, naphthalene, ant ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831911

17. Chlorination Chemistry 4. Ab Initio Study of the Addition, Metathesis, and Isomerization Channels Governing the Reaction of Chlorine Atom with Propargyl Chloride
Published: 6/1/2002
Authors: Jeffrey W Hudgens, Carlos A Gonzalez
Abstract: Highly correlated ab initio molecular orbital calculations have been used to map out the potential energy surface corresponding to the reaction of Cl + propargyl chloride (C^d3^H^d3^Cl) in the gas phase. Nine transition state structures governing th ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831764

18. Chlorination Chemistry. 3. Ab Initio Study of the Reaction of Chlorine Atom with Allene
Published: 2/2/2002
Authors: Jeffrey W Hudgens, Carlos A Gonzalez
Abstract: Highly correlated ab initio molecular orbital calculations have been used to map out the potential energy surface of the Cl + allene reaction in the gas phase. Seven transition state structures governing the mechanism of the title reaction were compu ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831765

19. General Expression for the Effective Mass in the One-Dimensional Treatment of Tunneling Corrections
Published: 12/1/2001
Authors: Carlos A Gonzalez, Thomas C Allison, F Louis
Abstract: A simple and general formalism for the claculation of the effective mass necessary for the computation of tunneling corrections by simple one-dimensional models is presented. It is shown that this formalism does not require a priory assumptions rega ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831703

20. Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Moeller-Plesset Geometries
Published: 11/1/2001
Authors: Carlos A Gonzalez, Thomas C Allison, E C Lim
Abstract: The equilibrium structures of small microclusters of benezene were computed by a simple Hartree-Fock-dispersion (HFD) model, in which an ab initio SCF calculation is supplemented by an empirical expression for the dispersion energy. The minimum ener ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831709



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