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
242 2009 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
100 2017 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
91 2011 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), 2011
90 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
81 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
73 2014 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
69 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
68 2016 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
64 2013 Density functional theory of chemical reactivity P Fuentealba, C Cárdenas
55 2015 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
53 2013 Additive manufacturing in armor and military applications: research, materials, processing technologies, perspectives, and challenges HA Colorado, CA Cardenas, EI Gutierrez-Velazquez, JP Escobedo, ...
Journal of Materials Research and Technology 27, 3900-3913, 2023
50 2023 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), 2009
50 2009 How predictive could alchemical derivatives be? M Muñoz, C Cárdenas
Physical Chemistry Chemical Physics 19 (24), 16003-16012, 2017
49 2017 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, 2779-2783, 2013
48 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
48 2012 The Fukui potential is a measure of the chemical hardness C Cárdenas
Chemical Physics Letters 513 (1-3), 127-129, 2011
44 2011 Magnon valley Hall effect in R Hidalgo-Sacoto, RI Gonzalez, EE Vogel, S Allende, JD Mella, ...
Physical Review B 101 (20), 205425, 2020
42 2020 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), 2008
42 2008 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
41 2007 
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