Browsing by Author "Toro Labbé, Alejandro"
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- ItemA DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs(2017) Villegas, Nery Andrés; Toro Labbé, Alejandro; Becerra, Marcos; Real Henríquez, Misael; Mora, José R.; Rincón, Luis
- ItemBinding of Trivalent Arsenic onto the Tetrahedral Au20 and Au19Pt Clusters: Implications in Adsorption and Sensing(2015) Cortes-Arriagada, Diego; Paz Oyarzun, Maria; Sanhueza, Luis; Toro Labbé, Alejandro
- ItemBridging the gap between the topological and orbital description of hydrogen bonding: The case of the formic acid dimer and its sulfur derivatives(2006) Gutiérrez Oliva, Soledad; Joubert, L.; Adamo, C.; Bulat Jara, Felipe Alfonso; Zagal, J.H.; Toro Labbé, Alejandro
- ItemChemical potential and reaction electronic flux in symmetry controlled reactions(2016) Vogt Geisse, Stefan Alexander; Toro Labbé, Alejandro
- ItemCondensation of frontier molecular orbital Fukui functions(2004) Bulat Jara, Felipe Alfonso; Chamorro, E.; Fuentealba, P.; Toro Labbé, Alejandro
- ItemDecomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C-60 and cyclopentadiene(2019) Villegas, Nery Andrés; Poater, Albert; Sola, Miquel.; Schaefer III, Henry F.; Toro Labbé, Alejandro
- ItemElectropolymerization of 3 ',4 '-disubstituted 2,2 ':5 ',2 ''-terthiophene derivatives. A theoretical and photovoltaic characterization(2011) Vélez Cifuentes, Jorge; Gutiérrez Oliva, Soledad; Díaz Alzamora, Fernando Raúl; Valle de la Cortina, María Angélica del; Toro Labbé, Alejandro; Bernede, Jean C.; East, Gaston A.
- ItemFragment chemistry of the hydrogen thioperoxide molecule; energy, chemical potential and hardness(1997) Cárdenas-Jiron, G.I.; Toro Labbé, Alejandro
- ItemINTERNAL-ROTATION SPECTRA OF HONO AND HSSH(1991) Letelier, Ricardo; Toro Labbé, Alejandro; Utreras Diaz, Constantino A.
- ItemIntramolecular interactions along the reaction path of keto-enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses(2004) Hocquet, A.; Toro Labbé, Alejandro; Chermette, H.
- ItemMechanistic details of ethylene polymerization reaction using methallyl nickel(ii) catalysts(2018) Ortega Ulloa, Daniela Elena; Cortés Arriagada, Diego; Toro Labbé, Alejandro
- 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
- ItemStudies on the solvatochromic effect and NLO response in new symmetric bimetallic Rhenium compounds(2020) González Pavez, Iván Alonso; Cortes Arriagada, Diego; Dreyse, Paulina A.; Sanhueza, L.; Crivelli, I.; Ngo, H. M.; Ledoux Rak, I.; Toro Labbé, Alejandro; Maze Ríos, Jerónimo; Loeb Luschow, Bárbara
- ItemStudy of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux(2017) Ortega Moo, Cristin; Durán, Rocio; Herrera Pisani, Bárbara Andrea; Gutiérrez Oliva, Soledad; Toro Labbé, Alejandro; Vargas, Rubicelia
- ItemSymmetry-adapted reaction electronic flux in cycloaddition reactions(2016) Villegas, Nery Andrés; Vogt Geisse, Stefan Alexander; Gutiérrez Oliva, Soledad; Toro Labbé, Alejandro
- ItemThe Influence of the Metal Cations and Microhydration on the Reaction Trajectory of the N3 <-> O2 Thymine Proton Transfer: Quantum Mechanical Study(2017) Šebesta, Filip; Brela, Mateusz Z.; Diaz, Silvia; Miranda, Sebastián; Murray, Jane S.; Gutiérrez Oliva, Soledad; Toro Labbé, Alejandro; Michalak, Artur; Burda, Jaroslav V.
- 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 ANALYSIS OF THE INTERNAL ROTATION AND DETERMINATION OF MOLECULAR-STRUCTURES OF HSSH, HSSF AND FSSF(1990) Cárdenas-Lailhacar, Cristián; Toro Labbé, Alejandro
- ItemTHEORETICAL-ANALYSIS OF THE POTENTIAL FUNCTIONS HINDERING THE INTERNAL-ROTATION OF CHO-SH, CFO-SH AND HO-NO(1988) Toro Labbé, Alejandro
- ItemTheory of one-dimension rotational isomerization: A study of thecis-trans isomerization of HS-NS compared to that of HO-NO(1992) Cárdenas-Jirón, Gloria I.; Letelier, J. R.; Maruani, Jean; Toro Labbé, Alejandro