1. A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs1. Issue 16 (28th April 2015) Authors: Pérez, Patricia; Yepes, Diana; Jaque, Pablo; Chamorro, Eduardo; Domingo, Luis R.; Rojas, Rene S.; Toro-Labbé, Alejandro Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 16(2015) Page Start: 10715 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A detailed analysis of the mechanism of a carbocationic triple shift rearrangement. Issue 15 (21st April 2015) Authors: Ortega, Daniela E.; Gutiérrez-Oliva, Soledad; Tantillo, Dean J.; Toro-Labbé, Alejandro Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 15(2015) Page Start: 9771 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. A statistical thermodynamics view of electron density polarisation: application to chemical selectivity. Issue 41 (19th October 2020) Authors: Guégan, Frédéric; Tognetti, Vincent; Martínez-Araya, Jorge I.; Chermette, Henry; Merzoud, Lynda; Toro-Labbé, Alejandro; Morell, Christophe Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 41(2020) Page Start: 23553 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. A theoretical investigation of the removal of methylated arsenic pollutants with silicon doped graphene. Issue 34 (18th March 2016) Authors: Cortés-Arriagada, Diego; Toro-Labbé, Alejandro Journal: RSC advances Issue: Volume 6:Issue 34(2016) Page Start: 28500 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. About the electronic and photophysical properties of iridium(iii)-pyrazino[2, 3-f][1, 10]-phenanthroline based complexes for use in electroluminescent devices. Issue 2 (9th October 2015) Authors: Cortés-Arriagada, Diego; Sanhueza, Luis; González, Iván; Dreyse, Paulina; Toro-Labbé, Alejandro Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 2(2016) Page Start: 726 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations. Issue 6 (19th December 2016) Authors: Cortés-Arriagada, Diego; Villegas-Escobar, Nery; Miranda-Rojas, Sebastián; Toro-Labbé, Alejandro Journal: Physical chemistry chemical physics Issue: Volume 19:Issue 6(2017) Page Start: 4179 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions. Issue 27 (21st July 2015) Authors: Inostroza-Rivera, Ricardo; Yahia-Ouahmed, Meziane; Tognetti, Vincent; Joubert, Laurent; Herrera, Bárbara; Toro-Labbé, Alejandro Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 27(2015) Page Start: 17797 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation. Issue 13 (17th March 2017) Authors: Vogt-Geisse, Stefan; Mata, Ricardo A.; Toro-Labbé, Alejandro Journal: Physical chemistry chemical physics Issue: Volume 19:Issue 13(2017) Page Start: 8989 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Improving As(iii) adsorption on graphene based surfaces: impact of chemical doping1. Issue 18 (14th May 2015) Authors: Cortés-Arriagada, Diego; Toro-Labbé, Alejandro Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 18(2015) Page Start: 12056 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Mapping experimental and theoretical reactivity descriptors of fe macrocyclic complexes deposited on graphite or on multi walled carbon nanotubes for the oxidation of thiols: Thioglycolic acid oxidation. (20th September 2021) Authors: Matute, Ricardo A.; Toro-Labbé, Alejandro; Oyarzún, María P.; Ramirez, Sara; Ortega, Daniela E.; Oyarce, Karina; Silva, Nataly; Zagal, José H. Journal: Electrochimica acta Issue: Volume 391(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗