Browsing by Author "Jaque Olmedo, Pablo César"
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- ItemA computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs(2015) Perez, P.; Yepes, D.; Jaque Olmedo, Pablo César; Chamorro, E.; Domingo, L.; Rojas Guerrero, René; Toro Labbé, Alejandro
- ItemAnalyzing Kullback-Leibler information profiles: an indication of their chemical relevance(2009) Borgoo, Alex; Jaque Olmedo, Pablo César; Toro Labbé, Alejandro; Van Alsenoy, Christian; Geerlings, Paul
- ItemCharacterization of copper clusters through the use of density functional theory reactivity descriptors(2002) Jaque Olmedo, Pablo César; Toro Labbé, Alejandro
- ItemConnection between the average local ionization energy and the Fukui function(2005) Toro Labbé, Alejandro; Jaque Olmedo, Pablo César; Murray, J.S.; Politzer, P.
- ItemElectronic activity in chelotropic and cycloaddition reactions(2012) Correa Correa, José Vicente; Jaque Olmedo, Pablo César; Geerlings, Paul; Toro Labbé, Alejandro
- ItemFine structure in the transition region: reaction force analyses of water-assisted proton transfers(2013) Yepes, Diana; Murray, Jane S.; Santos, Juan Carlos; Toro Labbé, Alejandro; Politzer, Peter; Jaque Olmedo, Pablo César
- ItemNew imidoyl-indazole platinum (II) complexes as potential anticancer agents: Synthesis, evaluation of cytotoxicity, cell death and experimentaltheoretical DNA interaction studies(2017) Cabrera Caballero, Alan Raúl; Espinosa Bustos, Christian Marcelo; Faundez, Mario; Meléndez Rojel, Jaime Gumercindo; Jaque Olmedo, Pablo César; Daniliuc, Constantin G.; Aguirre Ducler, Adam Jesús; Rojas Guerrero, René; Salas Sánchez, Cristián Osvaldo
- ItemNucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives(2009) Correa Correa, José Vicente; Jaque Olmedo, Pablo César; Oláh, Julianna; Toro Labbé, Alejandro; Geerlings, Paul
- ItemOxidation Potential of Thiophene Oligomers : Theoretical and Experimental Approach(2011) Camarada Uribe, María Belén Monserrat; Jaque Olmedo, Pablo César; Díaz Alzamora, Fernando Raúl; Valle Delaware la Cortina, María Angélica del
- ItemPolarizability of neutral copper clusters(2014) Jaque Olmedo, Pablo César; Toro Labbé, Alejandro
- ItemReaction force analysis of the effect of Mg(II) on the 1,3 intramolecular hydrogen transfer in thymine(2006) Rincón, Elizabeth; Jaque Olmedo, Pablo César; Toro Labbé, Alejandro
- ItemReaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction(2008) Jaque Olmedo, Pablo César; Toro Labbé, Alejandro; Politzer, Peter; Geerlings, Paul
- ItemRegaining the Woodward-Hoffmann rules for chelotropic reactions via conceptual DFT(2010) Jaque Olmedo, Pablo César; Correa Correa, José Vicente; De Proft, Frank; Toro Labbé, Alejandro; Geerlings, Paul
- ItemRegioselectivity of Radical Additions to Substituted Alkenes : Insight from Conceptual Density Functional Theory(2010) De Vleeschouwer, Freija; Jaque Olmedo, Pablo César; Geerlings, Paul; Toro Labbé, Alejandro; De Proft, Frank
- ItemStructural effects of amphiphilic block copolymers on the gold nanoplates synthesis. Experimental and theoretical study(2011) Saldías, César; Leiva Campusano, Ángel; Quezada, Camilo; Jaque Olmedo, Pablo César; Gargallo Gómez, Ligia Teresita; Radić Foschino, Deodato D.
- ItemSynthesis, in vitro evaluation and molecular docking of a new class of indolylpropyl benzamidopiperazines as dual AChE and SERT ligands for Alzheimer's disease(2020) Rodríguez Lavado, J.; Gallardo Garrido, C.; Mallea, M.; Bustos, V.; Osorio, R.; Hodar Salazar, M.; Chung, Hery; Araya Maturana, Ramiro; Lorca, M.; Pessoa Mahana, Carlos David; Mella Raipán, Jaime Alberto; Saitz Barría, Claudio Antonio; Jaque Olmedo, Pablo César; Reyes Parada, M.; Iturriaga Vásquez, P.; Pessoa Mahana, Hernán
- ItemThe formation of neutral copper clusters from experimental binding energies and reactivity descriptors(2004) Jaque Olmedo, Pablo César; Toro Labbé, Alejandro
- ItemThe reaction force : three key points along an intrinsic reaction coordinate(2005) Politzer, Peter; Toro Labbé, Alejandro; Gutiérrez Oliva, Soledad; Herrera Pisani, Bárbara Andrea; Jaque Olmedo, Pablo César; Concha, Mónica C.; Murray, Jane S.
- ItemTheoretical characterization of first and second generation Grubbs catalysts in styrene cross-metathesis reactions : Insights from conceptual DFT(2016) Paredes Gil, Katherine; Jaque Olmedo, Pablo César
- ItemTheoretical study of the double proton transfer in the CHX-XH center dot center dot center dot CHX-XH (X = O, S) complexes(2000) Jaque Olmedo, Pablo César; Toro Labbé, Alejandro