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You searched on: 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

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 ...

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 ...

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 ...

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

26. Fundamental properties of parametric functionals in quantum chemistry
Published: 3/12/2001
Authors: F. Ruette, Carlos A Gonzalez, A. Octavio, M. Sanchez

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

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.

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 ...

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

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