Browsing by Author "Toro Labbé, Alejandro"
Now showing items 21-27 of 27
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Cerón, Maria Luisa; Herrera, Barbara; Araya, Paulo; Gracia, Francisco; Toro Labbé, Alejandro (2011)A theoretical study of methanol decomposition using a model representing the initial step of the reaction CH 3 OH + CuO → CH 2 O + H 2 O + Cu is presented. Theoretical calculations using B3LYP/6-31 G along with Lanl2DZ ...
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Bock, Charles W.; Toro Labbé, Alejandro (1991)A systematic investigation of the international rotation of glyoxal (OHC-CHO), fluoroglyoxal (OHC - CFO), chloroglyoxal (OHC-CClO), oxalylfluoride (OFC-CFO) and oxalyl chloride (OClC-CClO) is presented. A new partition for ...
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Chamorro, Eduardo; Toro Labbé, Alejandro; Fuentealba Rosas, Patricio (2002)The intramolecular proton-transfer reactions in some thiooxalic acid derivatives HY - C(=O)-C(=S)-XH, (1) X=O, Y=O; (2) X=O, Y=S; (3) X=S, Y=S, have been studied in the gas-phase at the B3LYP/6-311+G(d,p) level of theory. ...
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Padilla-Campos, Luis; Toro Labbé, Alejandro (Elsevier, 1997)We present a theoretical study of the diffusion of Li, Na and K on a Cu(111) surface. Various diffusional paths are identified and characterized in terms of kinetic parameters such as diffusion constants and activation ...
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Cadet, Jean; Grand, André; Morell, Christophe; Letelier, Jorge R.; Moncada, José Luis; Toro Labbé, Alejandro (2003)Emphasis was placed in the present work on a density functional theory and Hartree-Fock study of the internal rotation of the hydroxylic group of the enol form of guanine. This was achieved by monitoring the behavior of ...
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Cárdenas Jirón, G. I.; Letelier, J. R.; Maruani, Jean; Toro Labbé, Alejandro (Kluwer Academic Publishers, 1992)A theoretical approach, in which the potential functions representing rotational isomerization processes are expressed in terms of linear combinations of local potentials, is presented. Partitioning the torsional potential ...
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Chattaraj, Pratim K.; Fuentealba Rosas, Patricio; Jaque, Pablo; Toro Labbé, Alejandro (American Chemical Society, 1999)Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen persulfide (HSSH), and ethylene (C2H4) are studied using ab initio ...