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Author: carlos gonzalez

Displaying records 21 to 30 of 46 records.
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21. Atomic orbital participation on a chemical bond through a binding energy partitioning scheme
Published: 8/6/2001
Authors: F. Ruette, Carlos A Gonzalez, M. Sanchez
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906918

22. Reaction Kinetics in Ionic Liquids: Pulse Radiolysis Studies of 1-Butyl-3-Methylimidazolium Salts
Published: 8/1/2001
Authors: D Behar, Carlos A Gonzalez, Pedatsur Neta
Abstract: Radiolysis of liquid 1-butyl-3-methylimidazolium (BMI^u+^) salts leads to formation of several species with similar absorption spectra. To identify and characterize these species, experiments were carried out with BMI^u+^ in solution under various c ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831708

23. Computational Study of the Reactions of Methane with XO Radicals (X = F, Cl, or Br): Implications in Combustion Chemistry
Published: 5/1/2001
Authors: F Louis, Thomas C Allison, Carlos A Gonzalez, J P Sawerysyn
Abstract: Theoretical calculations were carried out on the H-atom abstraction reaction from methane by XO (X = F, Cl or Br) radicals attack. Geometry optimizations and vibrational frequency calculations were performed using three methods: Moller-Plesset seco ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831648

24. Growth and Characterization of Large Area Cu(In, Ga) Se^d2^ Films
Published: 5/1/2001
Authors: A M Hermann, Carlos A Gonzalez, P A Ramakrishnan, Davor Balzar, C H Marshall, J N Hilfiker, T Tiwald
Abstract: Large area thin films of Cu(In,Ga)Se^d2^ (CIGS) were grown by sequential sputtering. Photovoltaic cells have been fabricated using these films and the performance bias been characterized. The effect of annealing conditions (temperature and duration ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=851299

25. Ab Initio Study of the Intermolecular Interactions in Small Benzene Clusters: The Equilibrium Structures of Trimer, Tetramer, and Pentamer
Published: 3/15/2001
Authors: Carlos A Gonzalez, E C Lim
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906692

26. Fundamental properties of parametric functionals in quantum chemistry
Published: 3/12/2001
Authors: F. Ruette, Carlos A Gonzalez, A. Octavio, M. Sanchez
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906892

27. An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 3. Kinetic Parameters Predictions for the Potential Halon Replacements CH^d2^FBr, CHFBr^d2^, CHFClBr, CHCl^d2^Br, and CHClBr^d2^
Published: 3/1/2001
Authors: F Louis, Carlos A Gonzalez, Robert Elliott Huie, Michael John Kurylo III
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906730

28. Quantum Chemistry
Published: 3/1/2001
Author: Carlos A Gonzalez
Abstract: In this short essay, the current status of quantum chemistry as well as the future challenges this discipline have to face in order to become a useful tool in the investigation of large-scale chemical problems is presented.
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831695

29. An Ab Initio Study of the Kinetics of the Reactions of Halomethanes With the Hydroxyl Radical. 2. A Comparison Between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes
Published: 9/1/2000
Authors: F Louis, Carlos A Gonzalez, Robert Elliott Huie, Michael John Kurylo III
Abstract: Ab initio calculations have been performed for the H-atom abstraction reactions from a series of halogenated methanes by the hydroxyl radical. Geometry optimization and vibrational frequency calculations were performed for reactants, transition stat ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831565

30. Electronic spectra and photophysics of the two stable conformers of anthracene dimer: evaluation of an ab initio structure prediction
Published: 5/26/2000
Authors: Carlos A Gonzalez, E C Lim
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906694



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