Browsing by Author "Toro Labbé, Alejandro"
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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
- ItemA detailed analysis of the mechanism of a carbocationic triple shift rearrangement(2015) Ortega Ulloa, Daniela Elena; Gutiérrez Oliva, Soledad; Tantillo, Dean J.; Toro Labbé, Alejandro
- ItemA Detailed Look at the Reaction Mechanisms of Substituted Carbenes with Water(2013) Gómez, Sara; Guerra, Doris; López, José G.; Toro Labbé, Alejandro; Restrepo, Albeiro
- 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
- ItemA Family of Ir(III) Complexes with High Nonlinear Optical Response and Their Potential Use in Light-Emitting Devices(2015) Loeb Luschow, Bárbara; Gonzalez, Ivan A.; Cortes Arriagada, Diego; Dreyse, Paulina A.; Caramori, Stefano; Ledoux Rak, Isabelle; Andrade, Daniel; Brito, Ivan; Soto Arriaza, Marco; Toro Labbé, Alejandro; Sanhueza Vega, Luis
- ItemA MODEL POTENTIAL FOR THE INTERNAL-ROTATION OF NEIGHBORING RINGS OF BITHIOPHENE AND BIPYRROLE(1995) Padilla Campos, L.; Toro Labbé, Alejandro
- ItemA MODEL POTENTIAL FOR THE INTERNAL-ROTATION OF NITROSYL HYPERFLUORITE - A COMPARATIVE-ANALYSIS OF DIFFERENT THEORETICAL METHODS(1994) Cárdenas-Jirón, Gloria I.; Toro Labbé, Alejandro
- ItemA molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines : a [4+1] cycloaddition reaction(2019) Ríos Gutiérrez, Mar; Domingo, Luis R.; Rojas Guerrero, René; Toro Labbé, Alejandro; Pérez, Patricia
- ItemA molecular model potential study of the HOMO-LUMO gap in a low-dimensional crystal(1999) Letelier, J.R.; Toro Labbé, Alejandro; Chiu, Y.-N.
- ItemA MOLECULAR-DYNAMICS STUDY OF THE THERMODYNAMICS OF LIQUID ETHANE(1989) Lustig, Rolf; Toro Labbé, Alejandro; Steele, William A.
- ItemA new perspective on chemical and physical processes: the reaction force(2007) Toro Labbé, Alejandro; Gutiérrez Oliva, Soledad; Murray, J.S.; Politzer, P.
- ItemA noteworthy feature of bond dissociation/formation reactions(2007) Politzer, Peter; Murray, Jane S.; Lane, Pat; Toro Labbé, Alejandro
- ItemA Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction?(2012) Morell, Christophe; Herrera Pisani, Bárbara Andrea; Gutiérrez Oliva, Soledad; Ceron, Maria-Luisa; Grand, Andre; Toro Labbé, Alejandro
- ItemA SEMIANALYTIC APPROACH TO THERMODYNAMIC PROPERTIES OF ETHANE IN THE LIQUID-PHASE AND IN THE LIQUID GAS PHASE-TRANSITION REGIONS(1991) Benavides, M.P.; Toro Labbé, Alejandro
- ItemA semiquantitative description of electrostatics and polarization substituent effects: Gas-phase acid-base equilibria as test cases(2000) Perez, P.; Toro Labbé, Alejandro; Contreras, R.
- ItemA statistical thermodynamics view of electron density polarisation : application to chemical selectivity(2020) Guegan, F.; Tognetti, V.; Martínez Araya, Jorge Ignacio; Chermette, H.; Merzoud, L.; Toro Labbé, Alejandro; Morell, C.
- ItemA theoretical analysis of the Kohn-Sham and Hartree-Fock orbitals and their use in the determination of electronic properties(2003) Zevallos Dávila, Jenny Janet; Toro Labbé, Alejandro
- ItemA theoretical procedure to determine interaction energies in complex systems: application to the oxygen-iron tetraazaporphyrin interaction(1999) Aguirre, M.J.; Cárdenas-Jirón, G.I.; Toro Labbé, Alejandro; Zagal, J.H.
- ItemA THEORETICAL SPECTROSCOPIC STUDY OF THE (A)OVER-TILDE1AU(S1)[-XOVER-TILDE-ASTERISK-1AG(S0), N-]PI-ASTERISK TRANSITION IN BIACETYL, (CH3CO)2(1994) Senent, M.L.; Moule, D.C.; Smeyers, Y.G.; Toro Labbé, Alejandro; Peqalver, F.J.
- ItemA theoretical study of conducting oligomeric systems: The conceptual DFT perspective(2006) Moncada, Jose Luis; Toro Labbé, Alejandro