Contributes to the education of scientists qualified for developing both basic and applied research.

Investigation Areas

Multidisciplinary Research

Nanoscience and nanotechnology study the phenomenon and manipulation of materials at the atomic, molecular and macromolecular scales, at which properties differ substantially from those observed at larger scales. Its scope extends to the full spectrum of the sciences and includes fields like medicine, physics, engineering, and chemistry. Owing to their applications, these disciplines constitutes important motors of the new industry and the knowledge society.


This group has developed expertise in the areas of establishing the structure and properties of metallic clusters and nanotubes filled with magnetic and non-magnetic elements, based on first principles and classical methods. The group has become well established internationally in the field of exchange bias, a phenomenon with interesting applications in the recording industry and in the fabrication of a variety of sensors. This experience might prove useful in the investigation of the characteristics of clusters in biomedicine. Currently, determining the structure of a molecule, cluster, or crystal is one of the most fundamental and important tasks in solid-state physics and chemistry. Practically all physical properties of a system depend on its structure. We intend to put this expertise, which includes several modeling techniques, like first principles quantum mechanical calculations (DFT), semi-classical computations, Monte Carlo methods, etc. at the disposal of the Packaging, Environmental, and Biomedicine and Biochemistry groups, in order to attack the specific problems that these groups encounter in their research and for which they require basic science modeling and/or understanding.



  1. 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
  2. T. Novoa, J. Contreras-García, P. Fuentealba, C. Cárdenas
    The Pauli principle and the confinement of electron pairs in a double well: Aspects of electronic bonding under pressure
    J. Chem. Phys. 150, 204304 (2019)
  3. 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
  4. 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
  5. E.E. Hernández-Vázquez, F. Munoz, S. López-Moreno, J.L. Morán-López
    First-principles study of Ni adatom migration on graphene with vacancies
    RSC Adv., 2019, 9, 18823
  6. M. Ramírez, F. Torres, B.A. Toledo, M. Coello, P. Correa-Burrows, J. Rogan, J.A. Valdivia
    Unpredictability in pedestrian flow: The impact of stochasticity and anxiety in the event of an emergency
    Physica A 531 (2019) 121742
  7. M. Ramírez, R.I. González, S.E. Baltazar, J. Rojas-Nunez, S. Allende, J.A. Valdivia, J. Rogan, M. Kiwi, F.J. Valencia
    Thermal stability of aluminum oxide nanoparticles: role of oxygen concentration
    Inorg. Chem. Front., 2019,6, 1701-1706
  8. M. Stepanova, E.E. Antonova, P.S. Moya, V.A. Pintos, J.A. Valdivia
    Multisatellite Analysis of Plasma Pressure in the Inner Magnetosphere During the 1 June 2013 Geomagnetic Storm
    Journal of Geophysical Research: Space Physics, 124, 1187–1202
  9. 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


  1. F.J. Valencia, R.I. González, H. Vega, C. Ruestes, J. Rogan, J.A. Valdivia, E.M. Bringa, M. Kiwi
    Mechanical Properties Obtained by Indentation of Hollow Pd Nanoparticles
    J. Phys. Chem. C, 2018, 122 (43), pp 25035–25042
  2. F. Munoz, F. Pinilla, J. Mella, M.I. Molina
    Topological properties of a bipartite lattice of domain wall states
    Scientific Reports 8, Article number: 17330 (2018)
  3. P. Medina, N. Ariza, P. Navas, F. Rojas, G. Parody, J.A. Valdivia, R. Zarama, J.F. Penagos
    An Unintended Effect of Financing the University Education of the Most Brilliant and Poorest Colombian Students: The Case of the Intervention of the Ser Pilo Paga Program
    Complexity Volume 2018, Article ID 3528206, 9 pages
  4. S. Carrasco; J. Rogan; J.A. Valdivia
    Simplification of the molecular dynamics that preserves thermodynamics
    Phys. Rev. E 98, 063308
  5. C.M. Espinoza, M. Stepanova, P.S. Moya, E.E. Antonova, J.A. Valdivia
    Ion and Electron  Distribution FunctionsAlong the Plasma Sheet
    Geophysical Research Letters, 45, 6362–6370.
  6. J. Figueroa, J. Rogan, J.A. Valdivia, M. Kiwi, G. Romero, F. Torres
    Nucleation of superfuid-light domains in a quenched dynamics
    Scientific Reports (2018) 8:12766
  7. D.A. León, J.A. Valdivia, V.A. Bucheli
    Modeling of Colombian Seismicity as Small‐World Networks
    Seismological Research Letters (2018) 89 (5): 1807-1816
  8. P.N. Reyes, F.J. Valencia, H. Vega, C. Ruestes, J. Rogan, J.A. Valdivia, M. Kiwi
    The stability of hollow nanoparticles and the simulation temperature ramp
    Inorg. Chem. Front., 2018,5, 1139-1144
  9. 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
  10. F.J. Valencia, E.E. Hernandez-Vazquez, E.M. Bringa, J.L. Moran-Lopez, J. Rogan, R.I. Gonzalez, F. Muñoz
    Growth of Ni nanoclusters on irradiated graphene: a molecular dynamics study
    Phys. Chem. Chem. Phys., 2018,20, 16347-16353
  11. V. Muñoz, M. Domínguez, J.A. Valdivia, S. Good, G. Nigro, V. Carbone
    Evolution of fractality in space plasmas of interest to geomagnetic activity
    Nonlin. Processes Geophys., 25, 207-216, 2018
  12. J.D. Meisel, O.L. Sarmiento, C. Olaya, P.D. Lemoine, J.A. Valdivia, R. Zarama
    Towards a novel model for studying the nutritional stage dynamics of the Colombian population by age and socioeconomic status
    PLoS ONE 13(2): e0191929
  13. A.A. Shiryaev, J.A. Hinks, N.A. Marks, G. Greaves, F.J. Valencia, S.E. Donnelly, R.I. González, M.Kiwi, A.L. Trigub, E.M. Bringa, J.L. Fogg, I.I. Vlasov
    Ion implantation in nanodiamonds: size effect and energy dependence
    Scientific Reportsvolume 8, Article number: 5099 (2018)
  14. R.I. González, F.J. Valencia, J. Rogan, J.A. Valdivia, J. Sofo, M. Kiwi, F. Múñoz
    Bending energy of 2D materials: graphene, MoS2 and imogolite
    RSC Adv., 2018,8, 4577-4583
  15. D. Pastén, F. Torres, B.A. Toledo, V. Muñoz, J. Rogan, J.A. Valdivia
    Non-universal critical exponents in earthquake complex networks
    Physica A 491 (2018), 445-452


  1. 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
  2. J. Contreras-García, C. Cárdenas
    On understanding the chemical origin of band gaps
    J Mol Model (2017), 23: 271
  3. F. Castillo, A. Reisenegger, J.A. Valdivia
    Magnetic field evolution and equilibrium configurations in neutron star cores: the effect of ambipolar diffusion
    Monthly Notices of the Royal Astronomical Society 471, 507-522
  4. F. Torres, R. Morales, I.K. Schuller, M. Kiwi
    Dipole-induced exchange bias
    Nanoscale, 2017,9, 17074-17079
  5. S. Carrasco, J. Rogan, J.A. Valdivia
    Controlling the Quantum State with a time varying potential
    Scientific Reports 7, Article number: 13217
  6. J. Puentes, N.C. Restrepo-Zapata, A. Chaloupka, L.J.L. Duddleston, N. Rudolph, T.A. Ossw
    Quasi-isothermal DSC testing of epoxy adhesives using initial fast heating rates
    J. APPL. POLYM SCI. (2017) 134, 45425
  7. F.J. Valencia, R.I. González, J.A. Valdivia, M. Kiwi, E.M. Bringa, J. Rogan
    Inducing Porosity on Hollow Nanoparticles by Hypervelocity Impacts
    J. Phys. Chem. C, 2017, 121 (33), pp 17856–17861
  8. J. Wanliss, V. Muñoz, D. Pastén, B. Toledo, J.A. Valdivia
    Critical behavior in earthquake energy dissipation
    European Physical Journal B (2017) 90:167
  9. M. Muñoz, C. Cárdenas
    How predictive could alchemical derivatives be?
    Phys. Chem. Chem. Phys., 2017,19, 16003-16012 | Published 30 May
  10. P. Díaz, E.E. Vogel, F. Muñoz
    Magnetic phases at the molecular scale: the case of cylindrical Co nanoparticles
    J. Nanopart. Res. (2017) 19:188 | Published Jun
  11. V. Munizaga, R. Ramírez, M. Kiwi, G. García
    Mechanical properties of iron filled carbon nanotubes: Numerical simulations
    Journal of Applied Physics 121, 234303 (2017) | Published 19 Jun
  12. V. Munizaga, R. Ramírez, M. Kiwi, G. García
    Mechanical properties of iron filled carbon nanotubes: Numerical simulations
    Journal of Applied Physics 121, 234303 (2017) | Published 19 June
  13. F.J. Valencia, R.I. González, E.M. Bringa, Miguel Kiwi
    Hillock formation on nanocrystalline diamond
    Carbon 119 (2017) 219-224
  14. N. Arancibia-Miranda, M. Escudey, R. Ramírez, R.I. González, A.C.T. van Duin, M. Kiwi
    Advancements in the Synthesis of Building Block Materials: Experimental Evidence and Modeled Interpretations of the Effect of Na and K on Imogolite Synthesis
    J. Phys. Chem. C, 2017, 121 (23), pp 12658–12668 | Published 30 May
  15. F.J. Muñoz, S.K. Turitsyn, Y.S. Kivshar, M.I. Molina
    Topology-driven nonlinear switching in Möbius discrete arrays
    Phys. Rev. A 95, 033833 | Published 24 Mar 2017
  16. S. Guillier, V. Muñoz, J. Rogan, R. Zarama, J.A. Valdivia
    Optimization of spatial complex networks
    Physica A 467 (2017) 465-473 | Published 1 Feb
  17. 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. M. Ramírez, J. Vargas, M. Springborg
    Energetic, Structural, and Vibrational Properties of 4,4′-Methylenediphenyl Diisocyanate with Relevance for Adhesion
    J. Phys. Chem. A, 2016, 120 (24), pp 4256–4266 | Published 23 Jun
  2. N.W. Lima, L.I. Gutierres, R.I. Gonzalez, S. Müller, R.S. Thomaz, E.M. Bringa, R.M. Papaléo
    Molecular dynamics simulation of polymerlike thin films irradiated by fast ions: A comparison between FENE and Lennard-Jones potentials
    Phys. Rev. B 94, 195417 | Published 11 Nov 2016
  3. J.A. Valdivia, B.A. Toledo, N. Gallo, V. Muñoz, J. Rogan, M. Stepanova, P.S. Moya, R.E. Navarro, A.F. Viñas, J. Araneda, R.A. López, M. Díaz
    Magnetic fluctuations in anisotropic space plasmas: The effect of the plasma environment
    Advances in Space Research 58 (2016) 2126–2133 | Published 15 Nov
  4. S. Singh, A.C. Garcia-Castro, I. Valencia-Jaime, F. Muñoz, A.H. Romero
    Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb
    Phys. Rev. B 94, 161116(R) | Published 18 Oct 2016
  5. M. Stepanova, J.A. Valdivia
    Contribution of Latin–American scientists to the study of the magnetosphere of the Earth. A review
    Advances in Space Research 58 (2016) 1968-1985; Published 15 Nov 2016
  6. F.J. Valencia, R.I. González, D. Tramontina, J. Rogan, J.A. Valdivia, M. Kiwi, E.M. Bringa
    Hydrogen Storage in Palladium Hollow Nanoparticles
    J. Phys. Chem. C, 2016, 120 (41), pp 23836–23841; Published 26 Sep 2016
  7. 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
  8. 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
  9. A. Varas, F. Aguilera-Granja, J. Rogan, M. Kiwi
    Structural, electronic, and magnetic properties of Fe x Co y Pd z (x + y + z ≤ 7) clusters: a density functional theory study
    J. Nanopart. Res (2016) 18:252; Published 23 Aug 2016
  10. R.I. Gonzalez, F. Valencia, J. Mella, A.C.T. van Duin, K. Pyo So, J. Li, M. Kiwi, E.M. Bringa
    Metal-nanotube composites as radiation resistant materials
    Appl. Phys. Lett. 109, 033108 (2016); Published 18 Jul 2016
  11. P.D. Lemoine, J.M. Cordovez, J.M. Zambrano, O.L. Sarmiento, J.D. Meisel, J.A. Valdivia, R. Zarama
    Using agent based modeling to assess the effect of increased Bus Rapid Transit system infrastructure on walking for transportation
    Preventive Medicine 88 (2016) 39–45; Published Jul 2016
  12. D. Pastén, F. Torres, B. Toledo, V. Muñoz, J. Rogan, J.A Valdivia
    Time-Based Network Analysis Before and After the Mw 8.3 Illapel Earthquake 2015 Chile
    Pastén, D et al. Pure Appl. Geophys. (2016); Published (Web) 25 Jun 2016
  13. R.I. González, J. Rogan, E.M. Bringa, J.A. Valdivia
    Mechanical Response of Aluminosilicate Nanotubes under Compression
    J. Phys. Chem. C, 2016, 120 (26), pp 14428–14434; Published (Web) 17 Jun 2016
  14. F. Muñoz, H.P. Ojeda Collado, Gonzalo Usaj, Jorge O. Sofo, C.A. Balseiro
    Bilayer graphene under pressure: Electron-hole symmetry breaking, valley Hall effect, and Landau levels
    Phys. Rev. B 93, 235443; Published 27 Jun 2016
  15. F. Torres, J. Rogan, M. Kiwi, J.A. Valdivia
    Topological phase transition of a fractal spin system: The relevance of the network complexity
    AIP Advances 6, 055703 (2016); Published May 2016
  16. 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
  17. A. Vázquez-Espinal, R. Pino-Rios, P. Fuentealba, W. Orellana, W. Tiznado
    Insight into hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon.
    International Journal of Hydrogen Energy 41 (2016) 5709-5715; Published 13 April 2016
  18. S. López-Moreno, J. Mejía-López, F. Múñoz, A. Calles, J.L. Morán-López
    Energetics and the magnetic state of Mn2 adsorbed on Au(111): Dimer bond distance dependence
    Journal of Magnetism and Magnetic Materials 403 (2016) 172–180; published 1 April 2016
  19. K. Pyo So, D. Chen, A. Kushima, M. Li, S. Kim, Y. Yang, Z. Wang, J. Gil Parkc, Y. Hee Lee, R.I. Gonzalez, M. Kiwi, E.M. Bringa, L. Shao, Ju Li
    Dispersion of carbon nanotubes in aluminum improves radiation resistance
    Nano Energy (2016) 22, 319–327; Published April 2016
  20. M. Ramírez, J. Rogan, J.A. Valdivia, A. Varas, M. Kiwi
    Diversity Characterization of Binary Clusters by Means of a Generalized Distance
    Zeitschrift für Physikalische Chemie, 230 (5-7), 977-989; Published 14 Mar 2016
  21. A. Vázquez-Eapinal, J.J. Torres-Vega, L. Alvarez-Thon , P. Fuentealba, R. Islas, W. Tiznado
    Boron avoids cycloalkane-like structures in the LinBnH2n series.
    New J. Chem., 2016,40, 2007-2013; Published 01 Mar 2016
  22. F. Muñoz, M.G. Vergniory, T. Rauch, J. Henk, E.V. Chulkov, I. Mertig, S. Botti, M.A.L. Marques, A.H. Romero
    Topological Crystalline Insulator in a New Bi Semiconducting Phase
    Scientific Reports 6, Article number: 21790 (2016); Published 24 Feb 2016
  23. 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)
  24. F. Castillo, B. A. Toledo, V. Muñoz, J. Rogan, R. Zarama, J. F. Penagos, M. Kiwi, J.A. Valdivia
    Spatiotemporal Complexity of a City Traffic Jam
    JCA 11.5-6, p. 381-398; Published 2016


  1. A. Varas, F. Aguilera-Granja, J. Rogan, M. Kiwi
    Structural, electronic, and magnetic properties of FexCoyNiz (x+y+z=13) clusters: A density-functional-theory study
    Journal of Magnetism and Magnetic Materials 394 (2015) 325–334; Publilshed 15 Nov 2015
  2. F. Muñoz, A. Varas, J. Rogan, J.A. Valdivia, M. Kiwi
    Au13nAgn clusters: a remarkably simple trend
    Phys. Chem. Chem. Phys., 2015,17, 30492-30498; Published 11 Nov 2015
  3. F. Munoz, A.H. Romero, J. Mejia-Lopez, I. Roshchin, R.I. Gonzalez, M. Kiwi
    Surface states of FeF2 (110) and its uncompensated magnetization
    Journal of Magnetism and Magnetic Materials 393 (2015) 226–232; Published 1 Nov 2015
  4. F. Valencia, J.D. Mella, R.I. González, M. Kiwi, E.M. Bringa
    Confinement effects in irradiation of nanocrystalline diamond
    CARBON 93 (2015) 458–464; Published Nov 2015
  5. L. Pison, V. Bernales, P. Fuentealba, A.A.H. Padua, M.F. Costa Gomes
    Isobutane as a probe of the structure of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids
    J. Chem. Thermodynamics 89 (2015) 98–103; Published Oct 2015
  6. R.A. López, R.E. Navarro, P.S. Moya, A.F. Viñas, J.A. Araneda, V. Muñoz, J.A. Valdivia
    Spontaneous electromagnetic fluctuations in a relativistic magnetized electro-positron plasma
    The Astrophysical Journal, 810:103 (6pp); Published 3 Sep 2015
  7. J. Clark, M. Kiwi, F. Torres, J. Rogan, J.A. Valdivia
    Generalization of the Ehrenfest urn model to a complex network
    Phys. Rev. E 92, 012103; Published 6 Jul 2015
  8. J. Villalobos, V. Muñoz, J. Rogan, R. Zarama, J.F. Penagos, B. Toledo, J.A. Valdivia
    Modeling a bus through a sequence of traffic lights
    Chaos 25, 073117 (2015); Published Jul 2015
  9. 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
  10. M. Elzo, R. Moubah, C. Blouzon, M. Sacchi, S. Grenier, R. Belkhou, S. Dhesi, D. Colson, F. Torres, M. Kiwi, M. Viret, N. Jaouen
    Coupling between an incommensurate antiferromagnetic structure and a soft ferromagnet in the archetype multiferroic BiFeO3/cobalt system
    Phys. Rev. B 91, 014402; Published 5 Jan 2015


  1. F. Castillo, B.A. Toledo, V. Muñoz, J. Rogan, R. Zarama, J.F. Penagos, M. Kiwi, J.A. Valdivia
    City traffic jam relief by stochastic resonance
    Physica A 403 (2014) 65–70; Published 1 June 2014
  2. N.A. Gallo, M.I. Molina
    Bulk and surface bound states in the continuum
    J. Phys. A: Math. Theor. 48 (2015) 045302 (14pp); Published 24 December 2014
  3. R.I. González, R. Ramírez, J. Rogan,J.A. Valdivia, F. Munoz, F. Valencia, M. Ramírez, M. Kiwi
    Model for Self-Rolling of an Aluminosilicate Sheet into a Single-Walled Imogolite Nanotube
    J. Phys. Chem. C, 2014, 118 (48), pp 28227–28233; Published 4 Dec 2014
  4. M. Domínguez, V. Muñoz and J. A. Valdivia
    Temporal evolution of fractality in the Earth’s magnetosphere and the solar photosphere
    Journal of Geophysical Research: Space Physics 119, 3585-3603
  5. J. Villalobos, ,V. Munoz, J. Rogan, R. Zarama, N. F. Johnson, B. Toledo, J. A. Valdivia
    Regular transport dynamics produce chaotic travel times
    Phys. Rev. E, 89, 062922
  6. V. Munizaga, G. García, E. Bringa, M. Weissmann, R. Ramírez and Miguel Kiwi
    Atomistic simulation of soldering iron
    Computational Materials Science, 92, 457
  7. J. Mejía-López, J. Mazo-Zuluaga, S. López-Moreno, F. Muñoz, L. F. Duque, A. H. Romero
    Physical properties of quasi-one-dimensional MgO and Fe3O4-based nanostructures
    Physical Review B 90, 035411
  8. P. Fuentealba and C. Cárdenas
    Density Functional Theory of Chemical Reactivity
    RSC Specialist Periodical Reports (In Press)
  9. 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
  10. R. Navarro, P. S. Moya, V. Munoz, J. A. Araneda, A. F. Vinas, J. A. Valdivia
    Solar Wind Thermal Induced Magnetic Fluctuations
    Phys. Rev. Lett, 112, 245001
  11. R. E. Navarro, J. Araneda, V. Munoz, P. S. Moya, A. F.-Vinas, J. A. Valdivia
    Theory of Electromagnetic Fluctuations for Magnetized Multi-Species Plasmas
    Phys. of Plasmas 21, '092902
  12. R. A. Lopez, P. S. Moya, V. Munoz, A. F. Vinas, J. A. Valdivia
    Kinetic transverse dispersion relation for relativistic magnetized electron-positron plasmas with Maxwell-Juttner velocity distribution functions
    Phys. of Plasmas 21, 092107
  13. 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
  14. F. Torres, D. Altbir, M. Kiwi
    Dzyaloshinskii-Moriya interaction and magnetic ordering in 1D and 2D at nonzero T
    EPL, 106 (2014) 47004; Published 26 May 2014
  15. 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
  16. 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
  17. 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
  18. 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
  19. E.A. Velásquez, J. Mazo-Zuluaga, J. Mejía-López, D. Altbir
    Ornstein-Zernike correlations and magnetic ordering in nanostructures
    Velásquez, E.A., Mazo-Zuluaga, J., Altbir, D. et al. Eur. Phys. J. B (2014) 87: 61; Published March 2014
  20. F. Castillo , B.A. Toledo , V. Muñoz , J. Rogan , R. Zarama , M. Kiwi, J. A Valdivia
    City traffic jam relief by stochastic resonance
    Physics A, 403, 65-70
  21. P. S. Moya, R. Navarro, A. F. Vinas, V. Munoz, J. A. Valdivia
    Weak turbulence cascading effects in the acceleration and heating of ions in the Solar Wind
    Astrophys. J. 781, 76
  22. R. A. Lopez, V. Munoz, A. F. Vinas, J. A. Valdivia
    Particle-in-cell simulation for parametric decays of a circularly polarized Alfven wave in relativistic thermal electron-positron plasma
    Phys. of Plasmas 21, 032102
  23. M. Kiwi and F. Torres
    A Quantum Exchange Bias Model for Coupling Across a Non Magnetic Interlayer
    IEEE Transactions on Magnetics 50, 4800104


  1. H. Stoll, P. Fuentealba, L. von Szentpaly
    Comment on “Going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to Na-2(+)” [J. Chem. Phys. 138, 054110 (2013)]
    Journal of Chemical Physics 39, 14
  2. R. A. Lopez, F. A. Asenjo, V. Munoz, A. C.-L. Chian, J. A. Valdivia
    Self-modulation of nonlinear Alfven waves in a strongly magnetized relativistic electron-positron plasma
    Phys. Rev. E, 88, 023105
  3. 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
  4. 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
  5. 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
  6. 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
  7. L. Moura, M. Mishra, V. Bernales, P. Fuentealba, A.A. Padua, C.C. Santini, M.F. Costa Gomes
    Effect of Unsaturation on the Absorption of Ethane and Ethylene in Imidazolium-Based Ionic Liquids
    Journal of Physical Chemistry B 117, 7416-7425
  8. F. Muñoz, J. Rogan, J. A. Valdivia, A. Varas, and M. Kiwi
    Binary cluster collision dynamics and minimum energy conformations
    Physica B - Condensed Matter 427, 6-84
  9. B.A. Toledo, M.A.F. Sanjuan, V. Muñoz, J. Rogan, and J.A. Valdivia
    Non-smooth transitions in a simple city traffic model analyzed through supertracks
    Commun. Nonlinear Sci. Numer. Simulat. 18, 81-88
  10. J. A. Valdivia, J. Rogan, V. Muñoz, B.A. Toledo, M. Stepanova
    The Magnetosphere as a complex system
    Adv. Space Res. 51, 1934-1941
  11. P. Fuentealba, C. Cárdenas
    On the exponential model for energy with respect to number of electrons
    Journal of Molecular Modeling 19, 2849-2853
  12. 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
  13. J. Rogan, A. Varas, J. A. Valdivia, and M. Kiwi
    A strategy to find minimal energy nanocluster structures
    Journal of Computational Chemistry 34, 2548–2556
  14. J. Rogán, M. Ramírez, A. Varas, and M. Kiwi
    How relevant is the choice of classical potentials in fi nding minimal energy cluster conformations?
    Computational and Theoretical Chemistry 1021, 155-163
  15. E.A. Velásquez, D. Altbir, J. Mazo-Zuluaga, L.F. Duque, and J. Mejía-López
    Searching for the nanoscopic-macroscopic Boundary
    Journal of Magnetism and Magnetic Materials 348 (2013) 154-159; Published Dec 2013
  16. G. Martínez, E. Tangarife, M. Pérez, J. Mejía-López
    Magnetic properties of small cobalt–copper clusters
    J. Phys.: Condens. Matter 25, 216003
  17. 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
  18. F. Muñoz, A. H. Romero, J. Mejía-López, J. L. Morán-López
    Finite size effects on the magnetocrystalline anisotropy energy in Fe magnetic nanowires from first principles
    Journal of Nanoparticle Research 15:1524
  19. E. A. Velásquez, J. Mazo-Zuluaga, J. Mejía-López
    Size dependence study of the ordering temperature in the Fast Monte Carlo method
    J. Nanopart. Res. 15, 1437
  20. F. Muñoz, M. Kiwi, D. Altbir and J.L. Morán-López
    Properties of Fe(8-n) Co(n) nanoribbons and nanowires: a DFT approach
    Journal of Magnetism and Magnetic Materials (2013) 339, 75–80; Published Aug 2013


  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
  2. 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
  3. 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
  4. P.S. Moya, A.F. Vinas, V. Muñoz, J.A. Valdivia
    Computational and Theoretical study of the wave-particle interaction of proton and waves
    Ann. Geophys. 30, 1361-1369
  5. R.A. López , F.A. Asenjo , V. Muñoz, J.A. Valdivia
    Parametric decay in relativistic magnetized electron-positron plasmas with relativistic temperatures
    Phys. Plasmas 19, 82104
  6. D. Pasten, V. Muñoz, B. Toledo, J. Villalobos, R. Zarama, J. Rogan, J.A. Valdivia
    Universal behavior in a model of city traffic with unequal green/red time
    Physica A 391, 5230-5243
  7. F. Asenjo, F. Borotto, A.C.L. Chian, V. Muñoz, J.A. Valdivia, E. Rempel
    Self-modulation of nonlinear waves in a weakly magnetized relativistic electron-positron plasma with temperature
    Phys. Rev. E 85, 46406
  8. M. Domínguez, V. Muñoz, J.A. Valdivia
    Thermal Effects on the Propagation of Large Amplitude Electromagnetic Waves in Magnetized Relativistic Electron-Positron Plasma
    Phys. Rev. E 85, 56416
  9. M. Kiwi, F. Muñoz, G. García, R. Ramírez, J. Rogan, J.A. Valdivia
    Nanocluster Collisions as a Way to Understand the Role of d-Shell Polarization
    European Physics Journal D 25, 2205
  10. López-Moreno, A. H. Romero, J. Mejía-López, A. Muñoz, and Igor V. Roshchin
    First-principles study of electronic, vibrational, elastic, and magnetic properties of FeF2 as a function of pressure
    Phys. Rev. B 85, 134110
  11. M. Pérez, F. Muñoz, J. Mejía-López, G. Martínez
    Physical and chemical properties of Con-mCum nanoclusters with n = 2 – 6 atoms via ab-initio calculations
    J. Nanopart Res. 14, 933
  12. F. Muñoz, A.H. Romero, J.Mejía-López, J.L. Morán-López
    First-principles theoretical investigation of monoatomic and dimer Mn adsorption on noble metal (111) surfaces
    Phys. Rev. B 85, 115417


  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
  2. F. Muñoz, J. Rogan, G. García, M. Ramírez, J.A. Valdivia, R. Ramírez and M. Kiwi
    Collisions between a single gold atom and a 13 atom gold clusters: an ab initio approach
    European Journal of Physics D, 61 87-93
  3. J. Centeno and P. Fuentealba
    Big Bang Methodology applied to atomic clusters
    Int. J. Quantum Chem. 111, 1419-1435
  4. V. Pinto, M. Stepanova, J. A. Valdivia, E. Antonova
    Spatial distribution of the eddy diffusion coefficients in the plasma sheet during quiet time and substorms from THEMIS satellite data
    J. Geophys. Res., 116 A00I24
  5. F. Asenjo, V. Muñoz, J.A. Valdivia, S. H. Hahajan
    A Hydrodynamical model for Relativistic Spin Quantum Plasmas
    Phys. Plas., 18 012107
  6. P. Moya, V. Muñoz, J. Rogan, J.A. Valdivia
    Study of the Cascading Effect During the Acceleration and Heating of Ions in the Solar Wind
    J. of Atmos. and Solar-Terrestrial Phys 73, 1390-1397
  7. R. González, G. Garcia, R. Ramírez, M. Kiwi, J. A. Valdivia, T. Rahman
    Temperature dependent properties of 147 and 309 atom iron-gold nanoclusters
    Phys. Rev B 83 155425
  8. F. Muñoz, J. Rogan, G. Garcia, J. A. Valdivia, R. Ramírez, M. Kiwi
    The role of d-orbital polarization on Rhodium cluster collisions
    European Phys. J. D. DOI 10114
  9. R. Mera, F. Mendizabal, C. Olea, S. Miranda and P. Fuentealba
    Computationally efficient and reliable bodn order measure
    Journal of Physical Chemistry A 115, Vol. 17, 4397-4405
  10. A. Perez, J. David, P. Fuentealba and A. Restrepo
    Octahedral complexes oft he series of actinides hexafluorides
    Chem. Phys. Lett. 507, 57-62
  11. 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
  12. S. Abe, D. Pasten, V. Muñoz and N. Suzuki
    Universalities of Earthquake-Network Characteristics
    Chinese Science Bulletin (Accepted)
  13. E. Spodine, P. Valencia-Gálvez, P. Fuentealba, J. Manzur, D. Ruiz, D. Venegas-Yazigi, V. Paredes-García, R. Cardoso
    Magnetic Behaviour of MnPS3 Phases Intercalated by [Zn2L] 2+ (LH2: macrocyclic ligand obtained by condensation of 2-hydroxy-5-methyl-1,3-benzenedicarbaldehyde and 1,2-diaminobenzene
    J. Solid State Chemistry 184 1129-1134
  14. F. Muñoz, A.H. Romero, J. Mejía-López, J. Morán-López
    Monoatomic and dimer Mn adsorption on the Au(111) surface from first principles
    Phys. Rev. B, 83 205423
  15. 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
  16. 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
  17. V. Pinto, M. Stepanova, E. E. Antonova, J. A. Valdivia
    Estimation of the eddy-diffusion coefficients in the plasma sheet using THEMIS satellite data
    J. of Atmos. and Solar-Terrestrial Phys 73, 1472-1477
  18. P. Soza, F. Y. Hansen, H. Taub, M. Kiwi, E. Cisternas, U.G. Volkmann and V. del Campo
    Molecular-dynamics simulation of lateral friction in contact-mode atomic force microscopy of alkane films: The role of molecularFlexibility
    Eur. Phys. Letters 95, 36001
  19. R.I. González, G. García, R. Ramírez, M. Kiwi
    Role of the substrate dynamics: iron clusters deposited on an iron slab
    Surface Science DOI 1100371


  1. J. Mejía-López, D. Altbir, P. Landeros, J. Escrig, A.H. Romero, Igor V. Roshchin, C.P. Li, M.R. Fitzsimmons, X. Battle, Iván K. Schuller
    Development of vortex state in circular magnetic nanodots: Theory and experiments
    Phys. Rev. B 81, 184417; Published 18 May 2010
  2. G. García, M. Kiwi, J. Mejía-López, R. Ramírez
    Exchange bias of patterned systems: model and numerical simulation
    Journal of Magnetism and Magnetic Materials 322, 3329-3332
  3. F. Muñoz, J. Mejía-López, T. Pérez-Acle, A.H. Romero
    Uniaxial Magnetic Anisotropy Energy of Fe Wires Embedded in Carbon Nanotubes
    ACS Nano, 2010, 4 (5), pp 2883–2891; Published May 2010
  4. F.A. Asenjo, V. Muñoz, J.A. Valdivia
    Relativistic mass and charge of photons in thermal plasmas through electromagnetic field quantization
    Physical Review E 81, 056405
  5. J. Villalobos, B.A. Toledo, D. Pasten, V. Muñoz, J. Rogan, R. Zarama, N. Lammoglia, and J.A. Valdivia
    Characterization of the nontrivial and chaotic behavior that occurs in a simple city traffic model
    Chaos 20, 013109
  6. A.C.-L. Chian, M. Han, R.A. Miranda, C. Shu, J.A. Valdivia
    The planetary-exoplanetary environment: a nonlinear perspective
    Ad. Spa. Res. 46, 472
  7. P. Fuentealba, J. David and D. Guerra
    Density functional based reactivity parameters
    Theochem 943, 127
  8. N. Cornelli, P. Fuentealba, E. Castro and A. Jubert
    Theoretical characterization of some amides and esters
    J. Mol. Model. 16, 343
  9. P. Fuentealba, E. Florez and W. Tiznado
    Topological analysis of the Fukui function
    Chem. Theory Comput. 6, 1470
  10. S. Mejías, J. Orrego, J. Espinal, P. Fuentealba, F. Mondragon
    Exploration of the (ethanol)4-water heteropentamers potential energy surface by simulated annealing and ab initio molecular dynamics
    Int. Journal Quantum Chem. 111, 3080-3096


  1. F. Asenjo, V. Muñoz, J.A. Valdivia, T. Hada
    Circularly polarized wave propagation in magnetofluid dynamics for relativistic electro-positron plasmas
    Phyics of Plasmas 16, 122108
  2. Varas, M.D. Cornejo, B.A. Toledo, V. Muñoz, J. Rogan, R. Zarama, and J.A. Valdivia
    Resonance, criticality, and emergence in city traffic investigated in cellular automaton models
    Physical Review E 80, 056108

Juan Alejandro Valdivia Hepp

(56-2) 9787276 , (56-2) 271 2973
Departamento de Física, Facultad de Ciencias, Universidad de Chile.
Las Palmeras 3425, Ñuñoa, Santiago, Chile.

Investigation Areas:

  • Simulations


Investigadores Titulares

Associate researchers




Associated Institutions: