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- Paula Jaramillo, Patricia PÃ©rez, Renato Contreras, William Tiznado, Patricio Fuentealba
- The journal of physical chemistry. A
- 2006

This work deals with exploring some empirical scales of nucleophilicity. We have started evaluating the experimental indices of nucleophilicity proposed by Legon and Millen on the basis of theâ€¦ (More)

- Paula Jaramillo, Patricia PÃ©rez, Patricio Fuentealba, Sylvio Canuto, Kaline Coutinho
- The journal of physical chemistry. B
- 2009

The energy of the frontier molecular orbitals and reactivity indices such as chemical potential, hardness, and electrophilicity of neutral and charged molecules have been investigated in aqueousâ€¦ (More)

- C. Cardenas, Nataly Rabi, Paul W. Ayers, Christophe Morell, Paula Jaramillo, Patricio Fuentealba
- The journal of physical chemistry. A
- 2009

The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions likeâ€¦ (More)

- Juan Carlos Santos, William Tiznado, Renato Contreras, Patricio Fuentealba
- The Journal of chemical physics
- 2004

The electron localization function (ELF) has been separated in its sigma and pi components. The topological analysis of the new ELFsigma and ELFpi functions has been used to quantify the concept ofâ€¦ (More)

- Eduardo Chamorro, Pratim Kumar Chattaraj, Patricio Fuentealba
- The journal of physical chemistry. A
- 2003

Some exact conditions for the extremals of the electrophilicity index, Ï‰ = Î¼(2)/2Î· (Parr, R. G.; von SzentpÃ¡ly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922), along an arbitrary reaction coordinate,â€¦ (More)

Victor E. Bazterra, 1,2 Ofelia OÃ±a, 2 MarÃa C. Caputo, 2 Marta B. Ferraro, 2 Patricio Fuentealba, 3 and Julio C. Facelli 1,* Center for High Performance Computing, University of Utah, 155 South 1452â€¦ (More)

- RaÃºl Mera-Adasme, Fernando J MendizÃ¡bal, Claudio A Olea-Azar, SebastiÃ¡n Miranda-Rojas, Patricio Fuentealba
- The journal of physical chemistry. A
- 2011

Bond order indexes are useful measures that connect quantum mechanical results with chemical understanding. One of these measures, the natural bond order index, based on the natural resonance theoryâ€¦ (More)

in medium-sized silicon clusters: Si18-Si60 Ofelia OÃ±a, Victor E. Bazterra, MarÃa C. Caputo, Julio C. Facelli, Patricio Fuentealba, and Marta B. Ferraro* Departamento de FÃsica, Facultad de Cienciasâ€¦ (More)

- Eduardo Chamorro, Patricio Fuentealba, Andreas Savin
- Journal of Computational Chemistry
- 2003

The probabilities of finding a certain number of electrons enclosed in a given volume is calculated and discussed for a series of molecules. Two different methodologies to do the partition of theâ€¦ (More)

- William Tiznado, Eduardo Chamorro, Renato Contreras, Patricio Fuentealba
- The journal of physical chemistry. A
- 2005

Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is theâ€¦ (More)