Sigma–pi separation of the electron localization function and aromaticity JC Santos, W Tiznado, R Contreras, P Fuentealba The Journal of chemical physics 120 (4), 1670-1673, 2004 | 263 | 2004 |
Understanding and using the electron localization function P Fuentealba, E Chamorro, JC Santos Theoretical and computational chemistry 19, 57-85, 2007 | 201 | 2007 |
An aromaticity scale based on the topological analysis of the electron localization function including σ and π contributions JC Santos, J Andres, A Aizman, P Fuentealba Journal of chemical theory and computation 1 (1), 83-86, 2005 | 195 | 2005 |
Borazine: to be or not to be aromatic R Islas, E Chamorro, J Robles, T Heine, JC Santos, G Merino Structural Chemistry 18, 833-839, 2007 | 194 | 2007 |
A theoretical study on the reaction mechanism for the Bergman cyclization from the perspective of the electron localization function and catastrophe theory JC Santos, J Andres, A Aizman, P Fuentealba, V Polo The Journal of Physical Chemistry A 109 (16), 3687-3693, 2005 | 68 | 2005 |
An electron localization function study of the trimerization of acetylene: Reaction mechanism and development of aromaticity JC Santos, V Polo, J Andrés Chemical physics letters 406 (4-6), 393-397, 2005 | 65 | 2005 |
Aromaticity and electronic structure of silabenzenes. Possible existence of a new cluster Si6Li6 JC Santos, P Fuentealba Chemical physics letters 443 (4-6), 439-442, 2007 | 62 | 2007 |
The Markovnikov regioselectivity rule in the light of site activation models A Aizman, R Contreras, M Galván, A Cedillo, JC Santos, E Chamorro The Journal of Physical Chemistry A 106 (34), 7844-7849, 2002 | 38 | 2002 |
Scrutiny of the HSAB principle in some representative acid− base reactions PK Chattaraj, B Gómez, E Chamorro, J Santos, P Fuentealba The Journal of Physical Chemistry A 105 (38), 8815-8820, 2001 | 38 | 2001 |
Fine structure in the transition region: reaction force analyses of water-assisted proton transfers D Yepes, JS Murray, JC Santos, A Toro-Labbé, P Politzer, P Jaque Journal of molecular modeling 19, 2689-2697, 2013 | 35 | 2013 |
A theoretical scale for pericyclic and pseudopericyclic reactions E Chamorro, R Notario, JC Santos, P Perez Chemical physics letters 443 (1-3), 136-140, 2007 | 35 | 2007 |
Theoretical analysis based on X–H bonding strength and electronic properties in red-and blue-shifting hydrogen-bonded X–H⋯ π complexes O Donoso-Tauda, P Jaque, JC Santos Physical Chemistry Chemical Physics 13 (4), 1552-1559, 2011 | 33 | 2011 |
Theoretical Aspects of Chemical Reactivity P Fuentealba, E Chamorro, JC Santos Elsevier 19, 57, 2007 | 30 | 2007 |
Electrophilicity and spin polarization of simple substituted silylenes E Chamorro, JC Santos, CA Escobar, P Pérez Chemical physics letters 431 (1-3), 210-215, 2006 | 30 | 2006 |
Topological analysis of the electron localization function applied to the study of the [1, 3] sigmatropic shift of fluorine in 3-fluorpropene E Chamorro, JC Santos, B Gómez, R Contreras, P Fuentealba The Journal of Chemical Physics 114 (1), 23-34, 2001 | 28 | 2001 |
The bonding nature of some simple sigmatropic transition states from the topological analysis of the electron localization function E Chamorro, JC Santos, B Gómez, R Contreras, P Fuentealba The Journal of Physical Chemistry A 106 (47), 11533-11539, 2002 | 27 | 2002 |
Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites JC Santos, R Contreras, E Chamorro, P Fuentealba The Journal of chemical physics 116 (10), 4311-4316, 2002 | 25 | 2002 |
Structure and stability of Si6Li6: Aromaticity vs polarizability JC Santos, M Contreras, G Merino Chemical Physics Letters 496 (1-3), 172-174, 2010 | 21 | 2010 |
Structure and stability of the Si4Lin (n= 1–7) binary clusters E Osorio, V Villalobos, JC Santos, KJ Donald, G Merino, W Tiznado Chemical Physics Letters 522, 67-71, 2012 | 19 | 2012 |
Theoretical characterization of linear [n]-ladderanes and some isomers JC Santos, P Fuentealba Chemical physics letters 377 (3-4), 449-454, 2003 | 19 | 2003 |