Browsing by Author "76d08097-39ee-48d2-aae6-a809f6777fc9"
Now showing items 1-5 of 5
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Contreras Ramos, Renato; Safont, V. S.; Pérez, Patricia; Andrés, J.; Moliner, V.; Tapia, O. (Elsevier, 1998)Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN ⇔ MNC, for M = H, Li and Na systems. A molecular ...
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Domingo, L. R.; Pérez, Patricia; Contreras Ramos, Renato (2005)The regioselective [2+2] cycloaddition of a substituted benzyne possessing a fused four-membered ring to a ketene acetal has been theoretically studied. This cycloaddition presents a two-step mechanism that is initiated ...
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Yepes, Diana; Valenzuela, Joel; Martínez-Araya, Jorge I.; Pérez, Patricia; Jaque, Pablo (Royal Society of Chemistry, 2019)In this paper, we assess the performance of 24 density functional theory (DFT) based methods classified into 5 categories (GGA, MGGA, HGGA, HMGGA and DHGGA) in predicting reaction energetics, transition state geometries, ...
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Pérez, Patricia; Simón-Manso, Y.; Aizman, Arie; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (2000)Electronic substituent effects may be rationalized in terms of Hammett- like linear relationships between global energy-dependent quantities and local electronic descriptors of reactivity. These linear relationships are ...
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Contreras Ramos, Renato; Safont, Vincent S.; Andrés, J.; Pérez, Patricia; Aizman, Arie; Tapia, O. (Springer New York LLC, 1998)© Springer-Verlag 1998. Recently, the proton affinity (PA) of ozone was experimentally determined by Cacace and Speranza [Science (1994) 265: 208] using a bracketing technique that involved the proton transfer (PT) reactions: ...