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  1. Molecular dynamics simulations evidence the thermoresponsive behavior of PNIPAM and PDEA in glycerol solutions

    Article • Frontiers in Nanotechnology, October 2023, Frontiers

    Professor Estela Blaisten-Barojas

  2. Forecasting molecular dynamics energetics of polymers in solution from supervised machine learning

    Article • Chemical Science, January 2022, Royal Society of Chemistry

    Professor Estela Blaisten-Barojas

  3. Distinctive Formation of PEG-Lipid Nanopatches onto Solid Polymer Surfaces Interfacing Solvents from Atomistic Simulation

    Article • The Journal of Physical Chemistry B, December 2021, American Chemical Society (ACS)

    Professor Estela Blaisten-Barojas

  4. Solutions and Condensed Phases of PEG2000 from All-Atom Molecular Dynamics

    Article • The Journal of Physical Chemistry B, November 2021, American Chemical Society (ACS)

    Professor Estela Blaisten-Barojas

  5. Modeling oxidised polypyrrole in the condensed phase with a novel force field

    Article • Journal of Physics Condensed Matter, October 2021, Institute of Physics Publishing

    Professor Estela Blaisten-Barojas

  6. Structure, energetics and thermodynamics of PLGA condensed phases from Molecular Dynamics

    Article • Polymer, October 2020, Elsevier

    Professor Estela Blaisten-Barojas

  7. Atomistic simulation of energetics, structure, and dynamics of polyacrylamide in glycerol solutions

    Article • AIP Advances, August 2020, American Institute of Physics

    Professor Estela Blaisten-Barojas

  8. Vortex generation in a finitely extensible nonlinear polymeric Peterlin fluid

    Article • Engineering Reports, March 2020, Wiley

    Professor Estela Blaisten-Barojas

  9. Front Cover Image, Volume 2, Number 3, March 2020

    Article • Engineering Reports, March 2020, Wiley

    Professor Estela Blaisten-Barojas

  10. Exploring with Molecular Dynamics the Structural Fate of PLGA Oligomers in Various Solvents

    Article • The Journal of Physical Chemistry B, November 2019, American Chemical Society (ACS)

    Professor Estela Blaisten-Barojas

  11. Modeling the Tertiary Structure of the Rift Valley Fever Virus L Protein

    Article • Molecules, May 2019, MDPI AG

    Professor Estela Blaisten-Barojas

  12. Simulating the NaK Eutectic Alloy with Monte Carlo and Machine Learning

    Article • Scientific Reports, January 2019, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  13. Polypyrrole on graphene: A density functional theory study

    Article • Surface Science, August 2018, Elsevier

    Professor Estela Blaisten-Barojas

  14. Modeling the Tertiary Structure of a Multi-domain Protein

    Article • January 2018, ACM (Association for Computing Machinery)

    Professor Estela Blaisten-Barojas

  15. Monte Carlo Study of the Crystalline and Amorphous NaK Alloy

    Article • Procedia Computer Science, January 2017, Elsevier

    Professor Estela Blaisten-Barojas

  16. Failure of logarithmic oscillators to serve as a thermostat for small atomic clusters

    Article • Physical Review E, February 2014, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  17. The Metropolis Monte Carlo method with CUDA enabled Graphic Processing Units

    Article • Journal of Computational Physics, February 2014, Elsevier

    Professor Estela Blaisten-Barojas

  18. Density functional theory study of neutral and oxidized thiophene oligomers

    Article • The Journal of Chemical Physics, November 2013, American Institute of Physics

    Professor Estela Blaisten-Barojas

  19. Bipolarons and polaron pairs in oligopyrrole dications

    Article • Computational and Theoretical Chemistry, August 2012, Elsevier

    Professor Estela Blaisten-Barojas

  20. A cloud computing system in windows azure platform for data analysis of crystalline materials

    Article • Concurrency and Computation Practice and Experience, July 2012, Wiley

    Professor Estela Blaisten-Barojas

  21. Density functional theory study of dipicolinic acid isomers and crystalline polytypes

    Article • Computational and Theoretical Chemistry, December 2011, Elsevier

    Professor Estela Blaisten-Barojas

  22. Theoretical investigation of the photophysics of methyl salicylate isomers

    Article • The Journal of Chemical Physics, October 2011, American Institute of Physics

    Professor Estela Blaisten-Barojas

  23. Density functional theory study of the structure and energetics of negatively charged oligopyrroles

    Article • International Journal of Quantum Chemistry, April 2011, Wiley

    Professor Estela Blaisten-Barojas

  24. Lattice Thermal Conductivity in SiC Nanotubes, Nanowires and Nanofilaments: A Molecular Dynamics Study

    Article • Journal of Computational and Theoretical Nanoscience, April 2011, American Scientific Publishers

    Professor Estela Blaisten-Barojas

  25. Framework-Type Determination for Zeolite Structures in the Inorganic Crystal Structure Database

    Article • Journal of Physical and Chemical Reference Data, August 2010, American Institute of Physics

    Professor Estela Blaisten-Barojas

  26. Monte Carlo study of oligopyrroles in condensed phases

    Article • The Journal of Chemical Physics, July 2010, American Institute of Physics

    Professor Estela Blaisten-Barojas

  27. Machine learning study of the heulandite family of zeolites

    Article • Microporous and Mesoporous Materials, May 2010, Elsevier

    Professor Estela Blaisten-Barojas

  28. Novel Approach for Clustering Zeolite Crystal Structures

    Article • Molecular Informatics, March 2010, Wiley

    Professor Estela Blaisten-Barojas

  29. Identifying Zeolite Frameworks with a Machine Learning Approach

    Article • The Journal of Physical Chemistry C, December 2009, American Chemical Society (ACS)

    Professor Estela Blaisten-Barojas

  30. Energetics and Vibrational Analysis of Methyl Salicylate Isomers

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Professor Estela Blaisten-Barojas

  31. Effects of the interface between two Lennard-Jones crystals on the lattice vibrations: a molecular dynamics study

    Article • Journal of Physics Condensed Matter, August 2009, Institute of Physics Publishing

    Professor Estela Blaisten-Barojas

  32. Silicon carbide nanostructures: A tight binding approach

    Article • The Journal of Chemical Physics, June 2009, American Institute of Physics

    Professor Estela Blaisten-Barojas

  33. A Cheminformatics Approach for Zeolite Framework Determination

    Article • January 2009, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  34. Machine learning approach for structure-based zeolite classification

    Article • Microporous and Mesoporous Materials, January 2009, Elsevier

    Professor Estela Blaisten-Barojas

  35. Energetics, structure, and charge distribution of reduced and oxidized n-pyrrole oligomers: A density functional approach

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Professor Estela Blaisten-Barojas

  36. Energetics, Structure, and Electron Detachment Spectra of Calcium and Zinc Neutral and Anion Clusters: A Density Functional Theory Study

    Article • The Journal of Physical Chemistry A, October 2008, American Chemical Society (ACS)

    Professor Estela Blaisten-Barojas

  37. Energetics and bonding in beryllium metallized carbon clusters

    Article • Journal of Molecular Structure THEOCHEM, December 2007, Elsevier

    Professor Estela Blaisten-Barojas

  38. Competition Algorithm of Simulating Natural Tree Growth and Its Application in Curve Fitting

    Article • Journal of Computational and Theoretical Nanoscience, November 2007, American Scientific Publishers

    Professor Estela Blaisten-Barojas

  39. Characterization of the folding transition in a model protein

    Article • Molecular Simulation, June 2007, Taylor & Francis

    Professor Estela Blaisten-Barojas

  40. Energetics and bonding in small lithiated carbon clusters

    Article • Journal of Molecular Structure THEOCHEM, April 2007, Elsevier

    Professor Estela Blaisten-Barojas

  41. Computational study of heat transport in compositionally disordered binary crystals

    Article • Acta Materialia, October 2006, Elsevier

    Professor Estela Blaisten-Barojas

  42. Permeation in Gramicidin Ion Channels by Directly Estimating the Potential of Mean Force Using Brownian Dynamics Simulations

    Article • Journal of Computational and Theoretical Nanoscience, October 2006, American Scientific Publishers

    Professor Estela Blaisten-Barojas

  43. Optimization of calcium clusters structure with a steared stochastic algorithm

    Article • Computing Letters, March 2005, Brill

    Professor Estela Blaisten-Barojas

  44. Tight-binding model for calcium nanoclusters: Structural, electronic, and dynamical properties

    Article • Physical Review B, November 2004, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  45. Fission of doubly ionized calcium clusters

    Article • Chemical Physics Letters, September 2004, Elsevier

    Professor Estela Blaisten-Barojas

  46. Pressure induced transitions in calcium: a tight-binding approach

    Article • Journal of Physics and Chemistry of Solids, February 2003, Elsevier

    Professor Estela Blaisten-Barojas

  47. Strontium clusters: Many-body potential, energetics, and structural transitions

    Article • The Journal of Chemical Physics, August 2001, American Institute of Physics

    Professor Estela Blaisten-Barojas

  48. Electronic structure of calcium clusters

    Article • Physical Review A, January 2001, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  49. Colloidal aggregation with mobile impurities

    Article • June 2000, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  50. Many-body potential and structure for rhodium clusters

    Article • The Journal of Chemical Physics, February 2000, American Institute of Physics

    Professor Estela Blaisten-Barojas

  51. Cluster-cluster aggregation in binary mixtures

    Article • January 2000, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  52. Article • Journal of Sol-Gel Science and Technology, January 1999, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  53. Magnetic and electronic properties of rhodium clusters

    Article • Physical Review A, September 1998, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  54. Structure and dynamics of alkali-metal clusters and fission of highly charged clusters

    Article • June 1998, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  55. Structure function and fractal dimension of diffusion-limited colloidal aggregates

    Article • April 1998, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  56. Molecular dynamics study of neutral and multiply charged sodium clusters

    Article • Chemical Physics Letters, April 1997, Elsevier

    Professor Estela Blaisten-Barojas

  57. Irregular scattering of particles confined to ring-bounded cavities

    Article • Journal of Statistical Physics, April 1997, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  58. Nonlinear coupling between rotation and internal vibration in simple molecular systems

    Article • Journal of Physics B Atomic Molecular and Optical Physics, January 1997, Institute of Physics Publishing

    Professor Estela Blaisten-Barojas

  59. Concentration dependence of structural and dynamical quantities in colloidal aggregation: Computer simulations

    Article • November 1996, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  60. Properties of Silicon Nanoparticles:  A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Professor Estela Blaisten-Barojas

  61. Fragmentation of Highly Charged Metallic Clusters

    Article • MRS Proceedings, January 1994, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  62. Dynamics of Nanometer SiO2 Particles and their Coalescence Characteristics

    Article • MRS Proceedings, January 1994, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  63. MOLECULAR DYNAMICS STUDY OF CLUSTER GROWTH AND POLYMER DEGRADATION

    Article • International Journal of Modern Physics B, December 1992, World Scientific Pub Co Pte Lt

    Professor Estela Blaisten-Barojas

  64. The vibrational line shape of diatomic adsorbates on metal clusters

    Article • The Journal of Chemical Physics, July 1992, American Institute of Physics

    Professor Estela Blaisten-Barojas

  65. Molecular-dynamics study of cluster growth by cluster-cluster collisions

    Article • February 1992, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  66. High Temperature Molecular Dynamics Studies of Cluster Growth and Polymer Degradation

    Article • January 1992, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  67. Molecular dynamics study of the depolymerization reaction in simple polymers

    Article • Chemical Physics Letters, August 1990, Elsevier

    Professor Estela Blaisten-Barojas

  68. Correlated walk model of the melting transition in small clusters

    Article • Journal of the Chemical Society Faraday Transactions, January 1990, Royal Society of Chemistry

    Professor Estela Blaisten-Barojas

  69. General discussion

    Article • Journal of the Chemical Society Faraday Transactions, January 1990, Royal Society of Chemistry

    Professor Estela Blaisten-Barojas

  70. Phenomenological model of melting in Lennard-Jones clusters

    Article • September 1989, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  71. Model potential for beryllium clusters

    Article • March 1989

    Professor Estela Blaisten-Barojas

  72. More on the melting of Lennard-Jones clusters

    Article • March 1989

    Professor Estela Blaisten-Barojas

  73. Model potential for beryllium clusters

    Article • January 1989, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  74. More on the melting of Lennard-Jones clusters

    Article • January 1989, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  75. Development of a First-Principles Many-Body Potential for Beryllium

    Article • Physical Review Letters, September 1988, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  76. New potentials for Si2+

    Article • Chemical Physics Letters, September 1988, Elsevier

    Professor Estela Blaisten-Barojas

  77. Erratum: Melting and freezing of Lennard-Jones clusters on a surface

    Article • August 1988, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  78. Computer Simulation of Clusters

    Article • January 1988, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  79. Melting and freezing of Lennard-Jones clusters on a surface

    Article • December 1987, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  80. Structure and Melting of Argon Clusters on a Substrate

    Article • January 1987, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  81. A Molecular Dynamics Study of Silicon Clusters

    Article • January 1987, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  82. Structural and Dynamical Properties of Clusters on A Substrate

    Article • January 1987, Springer Science + Business Media

    Professor Estela Blaisten-Barojas

  83. Molecular-dynamics simulation of silicon clusters

    Article • September 1986, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  84. Effect of three-body interactions on the early stages of atomic cluster growth

    Article • Chemical Physics Letters, February 1986, Elsevier

    Professor Estela Blaisten-Barojas

  85. Libron–phonon coupling effect on the infrared absorption spectra of molecules trapped in matrices

    Article • The Journal of Chemical Physics, November 1985, American Institute of Physics

    Professor Estela Blaisten-Barojas

  86. Effects of three-body interactions on the structure of clusters

    Article • Surface Science, June 1985, Elsevier

    Professor Estela Blaisten-Barojas

  87. Effects of three-body interactions on the structure of clusters

    Article • Surface Science Letters, June 1985, Elsevier

    Professor Estela Blaisten-Barojas

  88. The libron–phonon coupling and the IR absorption spectra of diatomic molecules in a simple liquid

    Article • The Journal of Chemical Physics, February 1985, American Institute of Physics

    Professor Estela Blaisten-Barojas

  89. Electronic structure and vibrational analysis of the alkali peroxides K2O2 and Rb2O2

    Article • Chemical Physics Letters, July 1984, Elsevier

    Professor Estela Blaisten-Barojas

  90. A correlated walk model for thermally stimulated depolarization currents in α-keratin

    Article • The Journal of Chemical Physics, June 1982, American Institute of Physics

    Professor Estela Blaisten-Barojas

  91. Study of the correlated walks with reflecting walls

    Article • The Journal of Chemical Physics, January 1982, American Institute of Physics

    Professor Estela Blaisten-Barojas

  92. Helix–coil transition of polypeptides on the basis of correlated walks

    Article • The Journal of Chemical Physics, September 1981, American Institute of Physics

    Professor Estela Blaisten-Barojas

  93. LCAO–MO–SCF calculation of the metal–oxygen bonding in the M2O2 series: M = Li, Na, and K

    Article • The Journal of Chemical Physics, July 1981, American Institute of Physics

    Professor Estela Blaisten-Barojas

  94. Study of a Lorentz-gas based on correlated walks

    Article • The Journal of Chemical Physics, November 1980, American Institute of Physics

    Professor Estela Blaisten-Barojas

  95. The helix-coil transition based on correlated walks

    Article • Ferroelectrics, October 1980, Taylor & Francis

    Professor Estela Blaisten-Barojas

  96. Theory of atomic diffusion in cubic crystals with impurities based on the correlated-walks theory

    Article • August 1980, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  97. A b i n i t i o molecular orbital study of the catalytic exchange reaction between hydro...

    Article • The Journal of Chemical Physics, December 1979, American Institute of Physics

    Professor Estela Blaisten-Barojas

  98. Non-additive interactions in liquid helium solvent effects

    Article • Molecular Physics, February 1979, Taylor & Francis

    Professor Estela Blaisten-Barojas

  99. Two examples of electronic spectrum fluctuations in microparticles

    Article • Physics Letters A, November 1978, Elsevier

    Professor Estela Blaisten-Barojas

  100. Theoretical study on a reaction pathway of Ziegler–Natta-type catalysis

    Article • The Journal of Chemical Physics, March 1978, American Institute of Physics

    Professor Estela Blaisten-Barojas

  101. Role of three-body interactions in trimer binding

    Article • The Journal of Chemical Physics, November 1977, American Institute of Physics

    Professor Estela Blaisten-Barojas

  102. Studies on the problem of small metallic particles. I. — Spectrum fluctuations in a two-dimensional model and the associated specific heat

    Article • Annals of Physics, September 1977, Elsevier

    Professor Estela Blaisten-Barojas

  103. ON THE STATISTICAL PROPERTIES OF THE ELECTRONIC LEVELS OF SMALL METALLIC PARTICLES

    Article • Le Journal de Physique Colloques, July 1977, EDP Sciences

    Professor Estela Blaisten-Barojas

  104. Dependence of the specific heat on the spectrum fluctuations

    Article • Physics Letters A, May 1977, Elsevier

    Professor Estela Blaisten-Barojas

  105. IR absorption spectrum of molecules trapped in matrices. I. The libron-phonon coupling in 1D

    Article • Journal of Physics C Solid State Physics, August 1976, Institute of Physics Publishing

    Professor Estela Blaisten-Barojas

  106. Solvent effects of liquid helium on He2

    Article • Molecular Physics, June 1976, Taylor & Francis

    Professor Estela Blaisten-Barojas

  107. An application of Green's functions to the study of the vibration-translation coupling of trapped oscillators in a linear chain

    Article • International Journal of Quantum Chemistry, March 1973, Wiley

    Professor Estela Blaisten-Barojas

  108. Calculation of the Magnetic Moment of Atomic Oxygen

    Article • Physical Review (Series I), January 1969, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  109. Calculation of the Magnetic Moment of Atomic Fluorine

    Article • Physical Review (Series I), August 1968, American Physical Society (APS)

    Professor Estela Blaisten-Barojas

  110. Estudio morfologico y fisiologico de una nueva especie de Prototheca: Prototheca Ciferrii n.sp., aislada de epidermis de papa

    Article • Mycopathologia, January 1941, Springer Science + Business Media

    Professor Estela Blaisten-Barojas