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Associate researchers

Carlos Cárdenas Valencia

Phone(s): (56-2) 9787161 , (56-2) 9787161 (Fax)
Departamento de Física, Facultad de Ciencias, Universidad de Chile.
Las Palmeras 3425, Ñuñoa, Santiago, Chile.

Professional Degree

  • Ph. D on Molecular Physical Chemistry summa cum laude Department of Chemistry. Universidad Andrés Bello, Santiago. Chile. 2004-2007.
  • Degree in Mechanical Engineering Emphasis in Materials Science. Graduation with highest honors Material Science School. Faculty of Mines. Universidad Nacional de Colombia, Medellín. Colombia. 2003.

National and International Committees and Honors

  • Postdoctoral Fellowship. Department of Chemistry McMaster University and Sharcnet . April 2008- March 2010.
  • Department Fellowship. Universidad Andrés Bello. March 2004- March 2008.
  • Conicyt Grant for doctoral studies. Chile government. 2005.


  1. R.I. González, J. Mella, P. Díaz, S. Allende, E.E. Vogel, C. Cárdenas, F. Munoz
    Hematene: a 2D magnetic material in van der Waals or non-van der Waals heterostructures
    2D Mater. 6 (2019) 045002
  2. C. Aliaga, P. Fuentealba, F. Muñoz, C. Pastenes, M.C. Rezende, E. Spodine, C. Cárdenas
    Interaction of Nitroxide Radicals with an Au8 Nanostructure: Theoretical and Calorimetric Studies
    J. Phys. Chem. C 2019, 123, 21713−21720
  3. E. Tangarife, R.I. Gonzalez, C. Cardenas, E.M. Bringa, F. Munoz
    Molecular simulations of carbon allotropes in processes with creation and destruction of chemical bonds
    Carbon 144 (2019) 177-184
  4. A. Echeverria, C. Cárdenas, M. Calatayud, C.Z. Hadad, T. Gómez
    Theoretical analysis of the adsorption of ammonia–borane and their dehydrogenation products on the (001) surface of TiC and ZrC
    Surface Science 680 (2019) 95-106

  1. C. Cárdenas, M. Muñoz, J. Contreras, P.W. Ayers, T. Gómez, P. Fuentealba
    Understanding Chemical Reactivity in Extended Systems: Exploring Models of Chemical Softness in Carbon Nanotubes
    Acta Phys. -Chim. Sin. 2018, 34(6), 631-638

  1. J. Contreras-García, C. Cárdenas
    On understanding the chemical origin of band gaps
    J Mol Model (2017), 23: 271
  2. R.A. Miranda-Quintana, Taewon David Kim, C. Cárdenas, P.W. Ayers
    The HSAB principle from a finite-temperature grand-canonical perspective
    Theor Chem Acc (2017) 136: 135
  3. M. Muñoz, C. Cárdenas
    How predictive could alchemical derivatives be?
    Phys. Chem. Chem. Phys., 2017,19, 16003-16012 | Published 30 May
  4. R. Pino-Rios, O. Yanez, D. Inostroza, L. Ruiz, C. Cardenas, P. Fuentealba, W. Tiznado
    Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
    Journal of Computational Chemistry 2017, 38, 481–488 | Published 27 Jan

  1. C. Cardenas, F. Heidar-Zadeh, P. Ayers
    Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
    Phys. Chem. Chem. Phys., 2016,18, 25721-25734; Published 28 Sep 2016
  2. F. Heidar-Zadeh, M. Richer, S. Fias, R.A. Miranda-Quintana, M. Chan, M. Franco-Pérez, C.E. González-Espinoza, T. David Kim, C. Lanssens, A.H.G. Patel, X. Derrick Yang, E. Vöhringer-Martínez, C. Cárdenas, T. Verstraelen, P.W. Ayers
    An explicit approach to conceptual density functional theory descriptors of arbitrary order
    Chemical Physics Letters Volume 660 (2016) 307–312; Published 1 Sep 2016
  3. D. Inostroza, C. Cárdenas, P. Fuentealba
    A numerical study of the Lieb–Thirring kinetic energy lower bound
    Molecular Physics 114(7-8):1-6 ; Published 17 April 2016
  4. R. Donoso, J. Rössler, S. Llano-Gil, P. Fuentealba, C. Cárdenas
    Ferromagnetic bond of Li10 cluster: An alternative approach in terms of effective ferromagnetic sites
    J. Chem. Phys. 145, 094301 (2016)

  1. P. Bultinck, D. Jayatilaka, C. Cardenas
    A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
    Computational and Theoretical Chemistry 1053 (2015) 106–111; Published 1 Feb 2015

  1. P. Fuentealba and C. Cárdenas
    Density Functional Theory of Chemical Reactivity
    RSC Specialist Periodical Reports (In Press)
  2. A. Cerda-Monje, R. Ormazaba-Toledo, C. Cardenas, P. Fuentealba, R. Contreras
    Regional Electrophilic and Nucleophilic Fukui Functions Efficiently Highlight the Lewis Acidic/Basic Regions in Ionic Liquids
    Journal of Physical Chemistry B 118 (13), 3696-3701
  3. E. Echegaray, S. Rabi, C. Cardenas, F.H. Zadeh, N. Rabi, S. Lee, J.S.M Anderson, A. Toro-Labbe, P.W. Ayers
    In pursuit of negative Fukui functions: molecules with very small band gaps.
    Journal of Molecular Modeling 20 (3), 21-62
  4. F. H. Zadeh, P. Fuentealba, C.A. Cardenas and P. Ayers
    An Information-Theoretic Resolution of the Ambiguity in the Local Hardness
    Physical Chemistry Chemical Physics 16, 6019-6026
  5. P. Bultinck, C. Cardenas, P. Fuentealba, P.A. Johnson, P.W. Ayers
    How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States
    Journal Of Chemical Theory And Computation 10 (1), 202-210
  6. R. Donoso, C. Cardenas, P. Fuentealba
    Ab lnitio Molecular Dynamics Study of Small Alkali Metal Clusters
    Journal of Physical Chemistry A 118 (6), 1077-1083
  7. C. Aliaga, P. Fuentealba, M. C. Rezende, C. Cárdenas
    Mechanism of fluorophore quenching in a pre-fluorescent nitroxide probe: a theoretical illustration
    Chem. Phys. Lett. 593, 89-92

  1. P. Bultinck, C. Cárdenas, P. Fuentealba, P.A. Johnson, P.W. Ayers
    Atomic charges and the electrostatic potential are ill-defined in degenerate ground states
    Journal of Chemical Theory and Computation 9 (11), 4779-4788

  1. D. Chakraborty, C. Cárdenas, E. Echegaray, A. Toro-Labbe, P.W. Ayers
    Understanding chemical binding using the Berlin function and the reaction force
    Chemical Physics Letters 539, 168-171

  1. E. Echegaray, C. Cárdenas, S. Rabi, N. Rabi, S. Lee, F.H. Zadeh, A. Toro-Labbe, J.S. Anderson, P.W. Ayers
    In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
    Journal of Molecular Modeling 19, 2779-2783
  2. P. Ayers, C. Cárdenas
    Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength
    The Journal of Chemical Physics 138, 181106
  3. C.A. Cárdenas, P. Ayers
    How reliable is the hard/soft acid/base principle? An assessment from numerical simulations of electron transfer energies.
    Physical Chemistry Chemical Physics 15, 13959-13968
  4. P. Fuentealba, C. Cárdenas
    On the exponential model for energy with respect to number of electrons
    Journal of Molecular Modeling 19, 2849-2853
  5. M. Muñoz, A. Varas, C. Cárdenas, J. Rogan, and P. Fuentealba
    Performance of Modified Lennard-Jones Potential to Seed abinitio Calculations of Small Cadmium Clusters
    Computational and Theoretical Chemistry 1021, 249-255
  6. F. Muñoz, C. Cárdenas, J. Rogan, J.A. Valdivia, P. Fuentealba and M. Kiwi
    Ab Initio Molecular Dynamics Simulations of Ti2 on C20 Collisions and C20Ti2 Configurations
    The Journal of Physical Chemistry C 117, 4287-4291

  1. E. Osorio, M.B. Ferraro, O.B. Oña, C. Cárdenas, P. Fuentealba and W. Tiznado
    Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
    Journal Of Chemical Theory And Computation 7, 3995–4001

  1. R. Cuevas-Saavedra, D. Chakraborty, S. Rabi, C. Cárdenas, P. Ayers
    Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas
    Journal of Chemical Theory and Computation 8, 4081-4093
  2. C. Cárdenas, F. Muñoz, M. Muñoz, A. Bernardin and P. Fuentealba
    A new isomer of C20 and a way to a new C240
    Physical Chemistry Chemical Physics 14, 14810-14814

  1. C. Cárdenas, W. Tiznado, PW Ayers and P. Fuentealba
    The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms
    The Journal of Physical Chemistry A 115(11) 2325-2331
  2. C. Cárdenas, P.W. Ayers, and A. Cedillo
    Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory
    The Journal of Chemical Physics 34, 174103
  3. C. Cárdenas, P. Ayers, et al.
    Should negative electron affnities be used for evaluating the chemical hardness?
    Physical Chemistry Chemical Physics 13(6) 2285-2293


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