Carlos Cardenas
Carlos Cardenas
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Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential
C Cárdenas, N Rabi, PW Ayers, C Morell, P Jaramillo, P Fuentealba
The Journal of Physical Chemistry A 113 (30), 8660-8667, 2009
Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory
C Cárdenas, PW Ayers, A Cedillo
The Journal of chemical physics 134 (17), 174103, 2011
Should negative electron affinities be used for evaluating the chemical hardness?
C Cárdenas, P Ayers, F De Proft, DJ Tozer, P Geerlings
Physical Chemistry Chemical Physics 13 (6), 2285-2293, 2011
The Fukui potential and the capacity of charge and the global hardness of atoms
C Cárdenas, W Tiznado, PW Ayers, P Fuentealba
The Journal of Physical Chemistry A 115 (11), 2325-2331, 2011
How to compute the Fukui matrix and function for systems with (quasi-) degenerate states
P Bultinck, C Cardenas, P Fuentealba, PA Johnson, PW Ayers
Journal of chemical theory and computation 10 (1), 202-210, 2014
Atomic charges and the electrostatic potential are ill-defined in degenerate ground states
P Bultinck, C Cardenas, P Fuentealba, PA Johnson, PW Ayers
Journal of chemical theory and computation 9 (11), 4779-4788, 2013
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
C Cárdenas, F Heidar-Zadeh, PW Ayers
Physical Chemistry Chemical Physics 18 (36), 25721-25734, 2016
An explicit approach to conceptual density functional theory descriptors of arbitrary order
F Heidar-Zadeh, M Richer, S Fias, RA Miranda-Quintana, M Chan, ...
Chemical Physics Letters 660, 307-312, 2016
How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies
C Cárdenas, PW Ayers
Physical Chemistry Chemical Physics 15 (33), 13959-13968, 2013
Density functional theory of chemical reactivity
P Fuentealba, C Cárdenas
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital‐weighted fukui function
R Pino‐Rios, O Yañez, D Inostroza, L Ruiz, C Cardenas, P Fuentealba, ...
Journal of Computational Chemistry 38 (8), 481-488, 2017
Relationships between the third-order reactivity indicators in chemical density-functional theory
C Cárdenas, E Echegaray, D Chakraborty, JSM Anderson, PW Ayers
The Journal of chemical physics 130 (24), 244105, 2009
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
E Echegaray, C Cárdenas, S Rabi, N Rabi, S Lee, FH Zadeh, ...
Journal of molecular modeling 19 (7), 2779-2783, 2013
On the exponential model for energy with respect to number of electrons
P Fuentealba, C Cárdenas
Journal of molecular modeling 19 (7), 2849-2853, 2013
Symmetric nonlocal weighted density approximations from the exchange-correlation hole of the uniform electron gas
R Cuevas-Saavedra, D Chakraborty, S Rabi, C Cárdenas, PW Ayers
Journal of Chemical Theory and Computation 8 (11), 4081-4093, 2012
The Fukui potential is a measure of the chemical hardness
C Cárdenas
Chemical Physics Letters 513 (1-3), 127-129, 2011
How predictive could alchemical derivatives be?
M Munoz, C Cardenas
Physical Chemistry Chemical Physics 19 (24), 16003-16012, 2017
Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness
C Cárdenas, F De Proft, E Chamorro, P Fuentealba, P Geerlings
The Journal of chemical physics 128 (3), 034708, 2008
Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength
PW Ayers, C Cárdenas
The Journal of Chemical Physics 138 (18), 181106, 2013
Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn–Sham scheme
P Fuentealba, E Chamorro, C Cardenas
International Journal of Quantum Chemistry 107 (1), 37-45, 2007
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