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Professor Ernesto Estrada
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PUBLICATIONS

Papers

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  1. E. Estrada, J.A. de la Peña, Maximum walk entropy implies walk regularity. Linear Algebra and its Applications 458 2014, 542-547.
  2. E. Estrada, J. Gomez-Gardenes, Communicability reveals a transition to coordinated behavior in multiplex network. Physical Review E 89 2014, 042819.
  3. E. Estrada, J.A. de la Peña, N. Hatano, Walk Entropies in Graphs. Linear Algebra and its Applications 433 2013, 235-244.
  4. J. J. Crofts, E. Estrada, A Statistical Mechanics Description of Environmental Variability in Metabolic Networks. Journal of Mathematical Chemistry 52 2014, 675-688.
  5. E. Estrada, de la Pena, J. A., Integer Sequences from Walks on Graphs. Notes on Number Theory and Discrete Mathematics, 19 2013, 78-84.
  6. E. Estrada, Communicability in Temporal Networks. Physical Review E 88, 2013 042811.
  7. E. Estrada, E. Vargas-Estrada, How Peer Pressure Shapes Consensus, leadership, and Innovations in Social Groups. Scientific Reports 3 2013, 2905. Link
  8. E. Estrada, M. G. Sanchez-Lirola, J. A. de la Pena, Hyperspherical Embedding of Graphs and Networks in Communicability Spaces. Discrete Applied Mathematics 176 2014, 53-77.

    Paper CV

  9. E. Estrada and M. Benzi, Atomic Displacements Due to Spin-Spin Repulsion in Conjugated Alternant Hydrocarbons. Chemical Physics Letters, 568-569 2013, 184-189.
  10. Mantzaris, A. V., Bassett, D. S., Wymbs, N. F., Estrada, E., Porter, M. A., Mucha, P. J., Grafton, S. T., Higham, D. J., Dynamics network centrality summarizes learning in the human brain. Journal of Complex Networks, 1 2013, 83-92.
  11. Estrada, E., Bonchev, D., Chemical Graph Theory. In, Handbook of Graph Theory, Ed. J. L. Gross, J. Yellen, P. Zhang, CRC Press 2013, in press.
  12. Benzi, M., Estrada, E., Klymko, C., Ranking hubs and authorities using matrix functions. Linear Algebra and its Applications, 438 2013, 2447-2474.
  13. Estrada, E., Simon-Manso, Y., Escherynes: Novel carbon allotropes with belt shapes. Chemical Physics Letters, 548 2012, 80-84.
  14. Estrada, E., Complex networks in the Euclidean space of communicability distances. Physical Review E, 85 2012, 066122.
  15. Estrada, E., Vargas-Estrada, E., Distance-sum Heterogeneity in Graphs and Complex Networks. Applied Mathematics and Computation, 218 2012, 10393-10405.
  16. Estrada, E., The communicability distance in graphs. Linear Algebra and its Applications, 436 2012, 4317-4328.
  17. Estrada, E., Returnability as a criterion of disequilibrium in atmospheric reactions networks. Journal of Mathematical Chemistry, 50 2012, 1363-1372.
  18. Estrada, E., Hatano, N., Benzi, M., The physics of communicability in complex networks. Physics Reports, 514 2012, 89-119.
  19. Kaatz, F. H., Estrada, E., Bultheel, A., Sharrock, N., Statistical mechancs of two-dimensional tilings. Physica A, Statistical Mechanics and its Applications, 391 2012, 2957-2963.
  20. Estrada, E., Path Laplacian matrices. Introduction and application to the analysis of consensus in networks. Linear Algebra and its Applications, 436 2012, 3373-3391.
  21. Estrada, E., Combinatorial study of degree assortativity in networks. Physical Review E 84 2011, 047101.
  22. Estrada, E., The Structure of Complex Networks. Oxford University Press. 480 pages | 305 b/w line illustrations and halftones | 246x189mm 978-0-19-959175-6 | Hardback | October 2011.
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  24. Estrada, E., Kalala-Mutombo, F, Valverde-Colmeiro, A., Epidemic spreading in networks with nonrandom long-range interactions. Physical Review E 84, 2011, 036110.
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  26. P. Grindrod, D. J. Higham, M. C. Parsons, Estrada, E., Communicability across evolving networks. Physical Review E 83, 2011, 046120.
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  28. Estrada, E., Community Detection based on Network Communicability. Chaos: An Interdisciplinary Journal of Nonlinear Science 21 2011, 016103 (17 pages).
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  30. Estrada, E.; Hatano, N.; Matamala, A. R. A graph theoretic approach to atomic displacements in fullerenes. In the book: Mathematics and Topology of Fullerenes, A. Graovac; O. Ori; F. Cataldo, Eds.; Springer, 2011 pp. 171-186.
  31. Estrada, E., Quantifying Network Heterogeneity. Physical Review E, 82 2010, 066102.
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  33. Estrada, E., Randic index, irregularity and complex biomolecular networks. Acta Chimica Slovenica, 57, 2010, 597-603.
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  35. Estrada, E., Gago, S., Caporossi, G., Design of highly synchronizable and robust networks. Automatica, 46 2010 1835-1842.
  36. Estrada, E., Molina, E., Nodarse, D., Uriarte, E. Structural Contributions of Substrates to their Binding to P-Glycoprotein. A TOPS-MODE Approach. Current Pharmaceutical Design, 16, 2010, 2676-2709.
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  38. Estrada, E.. Structural Patterns in Complex Networks through Spectral Analysis. In the book: Structural, Syntactic, and Statistical Pattern Recognition. Lecture Notes in Computer Sciences 6218, E. Hancock, R. C. Wilson, T. Windeatt, I. Ulusoy, F. Escolano, Eds.; Springer, 2010 pp. 43-59.
  39. Crofts, J.J.; Estrada, E.; Higham, D. H.; Taylor, A. Mapping directed networks. Electronic Transactions in Numerical Analysis. 37, 2010 337-350.
  40. Estrada, E.; M. Fox, D. Higham and G.-L. Oppo Eds.; Network Science. Complexity in Nature and Technology, Springer, 2010 XI, 245 pp.
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  42. Estrada, E.; Hatano, N. Resistance distance, information centrality, node vulnerability and vibrations in complex networks. In the book: Network Science. Complexity in Nature and Technology, E. Estrada, M. Fox, D. Higham and G.-L. Oppo Eds.; Springer, 2010 pp. 13-29 .
  43. Estrada, E.; Hatano, N. A Vibrational Approach to Node Centrality and Vulnerability in Complex Networks. Physica A, Statistical Mechanics and its Applications, 389 2010, 3648-3660.
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  45. Estrada, E.; Matamala, A. R. Generalized Graph Theoretic Indices in Chemistry. In the book: Novel Molecular Descriptors. Theory and Applications II. Mathematical Chemistry Monographs No. 9. I. Gutman and B. Furtula, Eds. University of Kragujevac, 2010 pp. 217-230
  46. Estrada, E.; Hatano, N. Topological Atomic Displacement and Resistance Distance in Molecules. In the book: Novel Molecular Descriptors. Theory and Applications I. Mathematical Chemistry Monographs No. 8. I. Gutman and B. Furtula, Eds. University of Kragujevac, 2010 pp. 3-28
  47. Estrada, E. Generalized Walks-based Centrality Measures for Complex Biological Networks, Journal of Theoretical Biology 263 2010, 556-565.
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  49. Estrada, E.; Higham, D. J. Network Properties Revealed Through Matrix Functions, SIAM Review 52, 2010, 696-714.
  50. Estrada, E.; Hatano, N. Communicability and Communities in Complex Socio-Economic Networks. In the book: Econophysics Approaches to Large-Scale Business Data and Financial Crisis: Proceedings of the Tokyo Tech-Hitotsubashi Interdisciplinary Conference+APFA7. M.Takayasu, T.Watanabe and H.Takayasu, Eds.; Springer, Tokyo, 2010 271-288.
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  52. Estrada, E.; Hatano, N. Topological Atomic Displacements, Kirchhoff and Wiener Indices of Molecules, Chemical Physics Letters 486 2010, 166-170.
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  54. Estrada, E.. Universality in Protein Residue Networks, Biophysical Journal 98, 2010, 890-900.
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  56. Estrada, E. Spectral Theory of Networks: From Biomolecular to Ecological Systems. In the book: Analysis of Complex Networks: From Biology to Linguistics. Matthias Dehmer and Frank Emmert-Streib, Ed.; Wiley-Blackwell, Weinheim, 2009 pp. 55-83.
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  58. Estrada, E. Information Mobility in Complex Networks, Physical Review E 80, 2009, 0326104.
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  60. Estrada, E.; Carbó-Dorca, R. Extensions and Foundations of the Continuous Symmetry Measurement, MATCH: Communications in Mathematical and in Computer Chemistry 62, 2009, 105-114.
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  62. Estrada, E.; Hatano, N. Communicability Graph and Community Structures in Complex Networks, Applied Mathematics and Computation 214, 2009, 500-511. Link
  63. Estrada, E.; Higham, D. J., Hatano, N. Communicability Betweenness in Complex Networks. Physica A, Statistical Mechanics and its Applications 388, 2009, 764-774. Link
  64. Estrada, E.; Hatano, N. Returnability in complex directed networks (digraphs). Linear Algebra and its Applications 430, 2009, 1886-1896. Link
  65. Estrada, E. Atom-Bond Connectivity and the Energetic of Branched Alkanes. Chemical Physics Letters 463, 2008, 422-425. Link
  66. Estrada, E.; Higham, D. J.; Hatano, N. Communicability and multipartite structure in complex networks at negative absolute temperatures. Physical Review E 78, 2008, 026102. Link
  67. Estrada, E.; Matamala, A. R. GTI-Space: The Space of Generalized Topological Indices. Journal of Mathematical Chemistry, 43, 2008, 508-517. Link
  68. Estrada, E. Quantum-Chemical Foundations of the Topological Sub-Structural Molecular Design. Journal of Physical Chemistry A, 112, 2008, 5208-5217. Link
  69. Molina, E.; Estrada, E.; Nodarse, D.; Torres, L.A.; González, H.; Uriarte, E. Quantitative structure-antibacterial activity relationship modeling using a combination of piecewise linear regression-discriminant analysis (I): Quantum chemical, topographic, and topological descriptors. International Journal of Quantum Chemistry 108, 2008, 1856-1871.
  70. Estrada, E. How the Parts Organize in the Whole? A Top-Down View of Molecular Descriptors and Properties for QSAR and Drug Design. Mini Reviews in Medicinal Chemistry 8, 2008, 213-221. Link
  71. Estrada, E.; Bodin, Ö. Using network centrality measures to manage landscape connectivity. A short path for assessing habitat patch importance. Ecological Applications 18, 2008, 1810-1825. Link
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  73. Estrada, E.; Hatano, N. “Clumpiness” Mixing in Complex Networks. Journal of Statistical Mechanics: Theory and Experiment P03008, 2008. Link
  74. Estrada, E.; Hatano, N. Communicability in Complex Networks. Physical Review E 77, 2008, 036111. Link
  75. Estrada, E.; Pogliani, L. A New Integer Sequence Based on the Sum of the Digits of Integers. Kragujevac Journal of Sciences 30, 2008, 45-50.
  76. Estrada, E. The Complex Networks of Earth Minerals and Chemical Elements. MATCH: Communications in Mathematical and in Computer Chemistry 59, 2008, 605-624. Link
  77. Gutman, I.; Estrada, E.; Rodríguez-Velázquez, J. A. On a graph-spectrum-based structure descriptor. Croatica Chemica Acta 80, 2007, 151-154.
  78. Estrada, E.; Matamala, A. Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance. Journal of Chemical Information & Modeling 47, 2007, 794-804. Link
  79. Estrada, E.; Hatano, N. A Tight-Binding “Dihedral Orbitals” Approach to Electronic Communicability in Protein Chains. Chemical Physics Letters 449, 2007, 216-220. Link
  80. Estrada, E. A Tight-Binding “Dihedral Orbitals” Approach to the Degree of Folding of Macromolecular Chains. Journal of Physical Chemistry B, 111, 2007, 13611-13618. Link
  81. Estrada, E. Point scattering: a new geometric invariant with applications from (nano)clusters to biomolecules. Journal of Computational Chemistry 28, 2007, 767-777. Link
  82. Estrada, E.; Hatano, N., Statistical-mechanical approach to subgraph centrality in complex networks. Chemical Physics Letters 439, 2007, 247-251. Link
  83. Estrada, E. Graphs (networks) with golden spectral ratio. Chaos, Solitons & Fractals 33, 2007, 1168-1182. Link
  84. Estrada, E.; Delgado, E.; Simón-Manso, Y. Modeling solubility in water of environmentally important organic compounds. In the book: Thermodynamics, Solubility and Environmental Issues. Trevor M. Letcher, Ed.; Burlington, MA: Elsevier, 2007. 454 pp. ISBN: 0-444-52707-9.
  85. Estrada, E. Topological structural classes of complex networks. Physical Review E 75, 2007, 016103. Link
  86. Estrada, E. Characterization of Topological Keystone Species. Local, Global and “Meso-Scale” Centralities in Food Webs. Ecological Complexity 4, 2007, 48-57. Link
  87. Rodríguez, J. A.; Estrada, E.; Gutiérrez A. Functional centrality in graphs. Linear and Multilinear Algebra 55, 2007, 293-302. Link
  88. Estrada, E. Food web robustness to biodiversity loss. The roles of connectance, expansibility and degree distribution. Journal of Theoretical Biology 244, 2007, 296-307. Link
  89. Estrada, E. On the dimensionality of aromaticity criteria. MATCH: Communications in Mathematical and in Computer Chemistry 56, 2006, 331-344.
  90. Estrada, E.; Rodríguez-Velázquez, J. A.; Randic, M. Atomic branching in molecules. International Journal of Quantum Chemistry 106, 2006, 823-832. Link
  91. Estrada, E.; Díaz, G. A.; Delgado, E. Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors. Journal of Computer-Aided Molecular Design 20, 2006, 539-548. Link
  92. Estrada, E.; Simón-Manso, Y. Rational Design and First Principles Studies Toward the Discovery of a Small and Versatile New Type of Proton Sponge. Angewandte Chemie, International Edition, 45, 2006, 1719-1721. Link
  93. Estrada, E.; Molina, E. Automatic Extraction of Structural Alerts for Predicting Chromosome Aberrations of Organic Compounds. Journal of Molecular Graphics and Modelling, 25, 2006, 275-288. Link
  94. Pisco, L.; Kordian, M.; Peseke, K.; Feist, H.; Michalik, D.; Estrada, E.; Carvalho, J.; Quincoces, J. Synthesis of compounds with antiproliferative activity as analogues of prenylated natural products existing in Brazilian propolis. European Journal of Medicinal Chemistry, 41, 2006, 401-407. Link
  95. Estrada, E.; Uriarte, E.; Molina, E.; Simón-Manso, Y.; Milne, G. W. A. An integrated in silico analysis of drug-binding to human serum albumin. Journal of Chemical Information and Modeling 46, 2006, 2709-2724. Link
  96. Estrada, E.; Uriarte, E.; Vilar, S. Effect of Protein Folding on the Stability of Protein-Ligand Complexes. Journal of Proteome Research 5, 2006, 105-111. Link
  97. Estrada, E. Protein bipartivity and essentiality in the yeast protein-protein interaction network. Journal of Proteome Research 5, 2006, 2177-2184. Link
  98. Estrada, E. Virtual identification of essential proteins within the protein interaction network of yeast. Proteomics 6, 2006, 35-40. Link
  99. Estrada, E. Network robustness. The interplay of expansibility and degree distribution. European Physical Journal B 52, 2006, 563-574. Link
  100. Estrada, E.; Rodríguez-Velázquez, J. A. Subgraph centrality and clustering in complex hyper-networks. Physica A, Statistical Mechanics and its Applications 364, 2006, 581-594. Link
  101. Estrada, E. Spectral scaling and good expansion properties in complex networks. Europhysics Letters 73, 2006, 649-655. Link
  102. Matamala, A. R.; Estrada, E. Simplex optimization of generalized topological index (GTI-Simplex): A unified approach to optimize QSPR models. Journal of Physical Chemistry A 109, 2005, 9890-9895. Link
  103. Matamala, A. R.; Estrada, E. Genesralised topological indices. Optimisation methodology and physico-chemical interpretation. Chemical Physics Letters 410, 2005, 343-347. Link
  104. Vilar, S.; Estrada, E.; Uriarte, E.; Santana, L.; Gutierrez, Y. In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds through the Use of TOPS-MODE and 2D/3D Connectivity Indices. 2. Purine Derivatives. Journal of Chemical Information and Modeling 45, 2005, 502-514. Link
  105. Estrada, E.; Uriarte, E. Folding degree of azurins and pseudoazurins. Implications on structure and function. Computational Biology and Chemistry 29, 2005, 345-353. Link Erratum at: Link
  106. Randic, M.; Estrada, E. Order from Chaos: Observing Hormesis at the Proteome Level. Journal of Proteome Research 4, 2005, 2133-2136. Link
  107. Estrada, E.; Rodríguez-Velázquez, J. A. Spectral measures of bipartivity in complex networks. Physical Review E 72, 2005, 046105. Link
  108. Estrada, E.; Rodríguez-Velázquez, J. A. Subgraph centrality in complex networks. Physical Review E 71, 2005, 056103. Link
  109. Estrada, E. Three-dimensional generalized graph matrix, Harary descriptors and a generalized interatomic Lennard-Jones potential. Journal of Physical Chemistry A 108, 2004, 5468-5473. Link
  110. Sosted, H.; Basketter, D. A.; Estrada, E.; Johansen, J. D.; Patlewicz, G. Y. Ranking of hair dye substances according to predicted sensitisation potency: quantitative structure-activity relationships. Contact Dermatitis 51, 2004, 241-254. Link
  111. Whelan, M. J.; Estrada, E.; van Egmond, R. A modelling assessment of the atmospheric fate of volatile methyl siloxanes and their reaction products. Chemosphere 57, 2004, 1427-1437. Link
  112. Estrada, E.; Delgado, E. J.; Alderete, J. B.; Jaña, G. A. Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. Journal of Computational Chemistry 25, 2004, 1787-1796. Link
  113. Estrada, E.; Patlewicz, G. On the usefulness of graph-theoretic descriptors in predicting theoretical parameters. Phototoxicity of polycyclic aromatic hydrocarbons (PAHs). Croatica Chemica Acta 77, 2004, 203-211. Link
  114. Estrada, E.; Patlewicz, G.; Gutierrez, Y. From knowledge generation to knowledge archive. A general strategy using TOPS-MODE with DEREK to formulate new alerts for skin sensitisation. Journal of Chemical Information and Computer Sciences 44, 2004, 688-698. Link
  115. Estrada, E.; Quincoces, J.; Patlewicz, G. Creating molecular diversity from antioxidants in Brazilian propolis. Combination of TOPS-MODE QSAR and Virtual structure generation. Molecular Diversity 8, 2004, 21-33. Link
  116. Estrada, E. A protein folding degree measure and its dependence on crystal packing, protein size, secondary structure, and domain structural class. Journal of Chemical Information and Computer Sciences 44, 2004, 1238-1250. Link
  117. Estrada, E. Characterisation of the amino-acids contributions to the folding degree of proteins. Proteins: Structure, Function and Bioinformatics 54, 2004, 727-737. Link
  118. Estrada, E.; Avnir, D. Continuous Symmetry Numbers and Entropy. Journal of the American Chemical Society 125, 2003, 4368-4375. Link
  119. Estrada, E. Generalized Graph Matrix, Graph Geometry, Quantum Chemistry and the Optimal Description of Physicochemical Properties. Journal of Physical Chemistry A, 107, 2003, 7482-7489. Link
  120. Estrada, E.; Patlewicz, G.; Uriarte, E. From Molecular Graphs to Drugs. A Review on the Use of Topological Indices in Drug Design and Discovery. Indian Journal of Chemistry 42A, 2003, 1315-1329.
  121. Estrada, E; Patlewicz, G.; Chamberlain, M.; Basketter, D.; Larbey, S. Computer-aided knowledge generation for understanding skin sensitization mechanisms. The TOPS-MODE approach. Chemical Research in Toxicology 16, 2003, 1226-1235. Link
  122. Estrada, E.; Uriarte, E.; Gutierrez, Y.; Gonzalez, H. Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin. SAR and QSAR in Environmental Research 14, 2003, 145-163. Link
  123. Estrada, E.; Gonzalez, H. What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors. Journal of Chemical Information and Computer Sciences 43, 2003, 75-84. Link
  124. Estrada, E. Application of a novel graph theoretic folding degree index to the study of steroid-DB3 binding affinity. Computational Biology & Chemistry 27, 2003, 305-313. Link
  125. Estrada, E. The structural interpretation of the Randic index. Internet Electronic Journal of Molecular Design 1, 2002, 360-366.
  126. Estrada, E. Physicochemical Interpretation of Molecular Connectivity Indices. Journal of Physical Chemistry A 106, 2002, 9085-9091. Link
  127. Estrada, E.; Vilar, S.; Uriarte, E.; Gutierrez, Y. In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds with the Use of TOPS-MODE and 2D/3D Connectivity Indices. 1. Pyrimidyl Derivatives. Journal of Chemical Information and Computer Sciences 42, 2002, 1194-1203. Link
  128. Perdomo-López, I.; Rodríguez-Pérez, A. I.; Yzquierdo-Peiró, J. M.; White, A.; Estrada, E.; Villa, T. G.; Torres-Labandeira, J. J. Effect of cyclodextrins on the solubility and antimycotic activity of sertaconazole: experimental and computational studies. Journal of Pharmaceutical Sciences 91, 2002, 2408-2415 Link
  129. Echezarreta-Lopez, M. M.; Perdomo-Lopez, I.; Estrada, E.; Vila-Jato, J. L.; Torres-Labandeira, J. J. Utility of nuclear magnetic resonance spectroscopy to characterize the structure of dexamethasone sodium phosphate inclusion complexes with cyclodextrins in solution and to analyze potential competitive effects. Journal of Pharmaceutical Sciences 91, 2002, 1536-1547. Link
  130. Estrada, E. Characterization of the folding degree of proteins. Bioinformatics 18, 2002, 697-704. Link
  131. Estrada, E.; Gutierrez , Y. The Balaban J index in the multidimensional space of generalized topological indices. Generalizations and QSPR improvements. MATCH: Communications in Mathematical and in Computer Chemistry 44, 2001, 155-167.
  132. Estrada, E. Generalization of topological indices. Chemical Physics Letters 336, 2001, 248-252. Link
  133. Estrada, E.; Molina, E.; Uriarte, E. Quantitative structure-toxicity relationships using TOPS-MODE. 2. Neurotoxicity of a non-congeneric series of solvents. SAR and QSAR in Environmental Research 12, 2001, 445-459. Link
  134. Estrada, E.; Uriarte, E. Quantitative structure-toxicity relationships using TOPS-MODE. 1. Nitrobenzene Toxicity to Tetrahymena pyriformis. SAR and QSAR in Environmental Research 12, 2001, 309-324. Link
  135. Estrada, E.; Perdomo-López, I.; Torres-Labandeira, J. J. Combination of 2D, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of a- and ß-Cyclodextrin with Benzene Derivatives. Journal of Chemical Information and Computer Sciences 41, 2001, 1561-1568. Link
  136. Estrada, E.; Molina, E. Novel local (fragment-based) topological molecular descriptors for QSPR/QSAR and molecular design. Journal of Molecular Graphics and Modelling 20, 2001, 54-74. Link
  137. Estrada, E.; Uriarte, E. Recent advances on the role of topological indices in drug discovery research. Current Medicinal Chemistry 8, 2001, 1699-1714. Link
  138. Estrada, E. Wiener number in the context of generalized topological indices. In the book: Topology in Chemistry. D. Rouvray and R. B. King (Eds.), Horwood Pub. Ltd., Chichester, UK, pp. 181-202 (2001).
  139. Estrada, E.; Molina, E. QSPR/QSAR by Graph-Theoretical descriptors Beyond the Frontiers. In the book: QSAR/QSPR Studies by Molecular Descriptors. M. Diudea (Ed.) Nova Science, New York, 91-116 (2001).
  140. Estrada, E.; Molina, E. 3D connectivity indices in QSPR/QSAR. Journal of Chemical Information and Computer Science 41, 2001, 791-797. Link
  141. Estrada, E.; Molina, E.; Perdomo-López, I. Can 3D structural parameters be predicted from 2D (topological) molecular descriptors. Journal of Chemical Information and Computer Sciences 41, 2001, 1015-1021. Link
  142. Pose-Vilarnovo, B.; Perdomo-Lopez, I.; Echezarreta-Lopez, M.; Schroth-Pardo, P.; Estrada, E.; Torres-Labandeira, J. J. Improvement of water solubility of sulfamethizole through its complexation with ß- and hydroxypropyl-ß-cyclodextrin. Characterization of the interaction in solution and in solid state. European Journal of Pharmaceutical Science 13, 2001, 325-331. Link
  143. Estrada, E.; Perdomo-Lopez, I.; Torres-Labandeira, J. J. Molecular modeling (MM2 and PM3) and experimental (NMR and thermal analysis) studies on the inclusion complex of salbutamol and Β-cyclodextrin. The Journal of Organic Chemistry 65, 2000, 8510-8517. Link
  144. Estrada, E.; Peña, A. In Silico studies for the rational discovery of anticonvulsant compounds. Bioorganic and Medicinal Chemistry 8, 2000, 2755-2770. Link
  145. Estrada, E.; Gutiérrez, Y.; González, H. Modeling diamagnetic and magnetooptic properties of organic compounds with the TOSS-MODE approach. Journal of Chemical Information and Computer Sciences 40, 2000, 1386-1399. Link
  146. Diudea, M.; Kiss, A. A.; Estrada, E.; Guevara, N. Connectivity-, Wiener- and Harary-Type Indices of Dendrimers. Croatica Chemica Acta 73, 2000, 367-381. Link
  147. Estrada, E.; González, J. C.; Santana, L.; Uriarte, E.; Castiñeiras, A. Synthesis, X-ray molecular structure and semiempirical calculations of a new heteroarylpiperazine derivative. Structural Chemistry 11, 2000, 249-256. Link
  148. Estrada, E.; Uriarte, E.; Montero, A.; Teijeira, M.; Santana, L.; De Clercq, E. A novel approach for the virtual screening and rational design of anticancer compounds. Journal of Medicinal Chemistry 43, 2000, 1975-1985. Link
  149. Estrada, E. On the Topological Sub-Structural Molecular Design (TOSS-MODE) in QSPR/QSAR and Drug Design Research. SAR & QSAR in Environmental Research 11, 2000, 55-73. Link
  150. Estrada, E. A computer-based approach to describe the Carbon-13 NMR chemical shifts of alkanes by the generalized spectral moments of iterated line graphs. Computers & Chemistry 24, 2000, 193-201. Link
  151. Estrada, E. Characterization of 3D molecular structure. Chemical Physics Letters 319, 2000, 713-718. Link
  152. Estrada, E. Edge-Connectivity Indices in QSPR/QSAR Studies. 2. Accounting for Long-range Bond Contributions. Journal of Chemical Information and Computer Sciences 39, 1999, 1042-1048. Link
  153. Estrada, E.; Rodríguez, L. Edge-Connectivity Indices in QSPR/QSAR Studies. 1. Comparison to Other Topological Indices in QSPR Studies. Journal of Chemical Information and Computer Sciences 39, 1999, 1037-1041. Link
  154. Estrada, E. Connectivity Polynomial and Long-Range Contributions in the Molecular Connectivity Model. Chemical Physics Letters 312, 1999, 556-560. Link
  155. Gutman, I.; Estrada, E.; Ivanciuc, O. Some Properties of the Wiener Polynomial of Trees. Graph Theory Notes. New York XXXVI, 1999, 7-13.
  156. Estrada, E. Generalized Spectral Moments of the Iterated Line Graphs Sequence. A Novel Approach to QSPR Studies. Journal of Chemical Information and Computer Science 39, 1999, 90-95. Link
  157. <
  158. Estrada, E. Novel Strategies in the Search of Topological Indices. In the book: Topological Indices and Related Descriptors in QSAR and QSPR. J. Devillers and A. T. Balaban (Eds.), Gordon and Breach, Reading, UK, 1999, 503-553.
  159. Estrada, E.; Gutierrez, Y. Modeling Chromatographic Parameters by A Novel Graph Theoretical Sub-Structural Approach. Journal of Chromatography A, 858, 1999,187-199. Link
  160. Estrada, E.; Gómez, M.; Castañedo, N.; Pérez, C. Theoretical and Experimental Study on the Structure of 1-(5-X-fur-2-yl)-2-nitro-2-Y-ethylenes. Journal of Molecular Structure (THEOCHEM) 468, 1999, 193-200. [ Link
  161. Gutman, I.; Estrada, E. Acerca del uso de diferentes representaciones moleculares para la predicción de propiedades físico-químicas de compuestos orgánicos. Índice de Wiener de alcanos [On the use of different molecular representations for the prediction of physico-chemical properties of organic compounds. Wiener index of alkanes]. Afnidad 56, 1999, 253-256.
  162. Estrada, E.; Guevara, N.; Gutman, I.; Rodríguez, L. Molecular Connectivity Indices of Iterated Line Graphs. A New Source of Descriptors for QSPR and QSAR. SAR & QSAR in Environmental Research 9, 1998, 229-240. Link
  163. Estrada, E.; Ivanciuc, O.; Gutman, I.; Gutierrez, A.; Rodríguez, L. Extended Wiener Indices. A New Set of Descriptors for Quantitative Structure-Property Studies. New Journal of Chemistry 22, 1998, 819-823. Link
  164. Estrada, E.; Guevara, N.; Gutman, I. Extension of Edge Connectivity Index. Relationships to Line Graph Indices and QSPR Applications. Journal of Chemical Information and Computer Science, 38, 1998, 428-431. Link
  165. Estrada, E.; Peña, A.; García-Domenech, R. Designing Sedative/Hypnotic Compounds from a Novel Substructural Graph-theoretical Approach. Journal of Computer-Aided Molecular Design, 12, 1998, 583-595. Link
  166. Estrada, E. Structure-mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups. Mutation Research 420, 1998, 67-75. Link
  167. Estrada, E. Modelling the Diamagnetic Susceptibilities of Organic Compounds by a Substructural Graph Theoretical Approach. Journal of Chemical Society. Faraday Transactions, 94, 1998, 1407-1411.
  168. Estrada, E. Spectral Moments of Edge Adjacency Matrix in Molecular Graphs. 3. Molecules Containing Cycles. Journal of Chemical Information and Computer Science, 38, 1998, 23-27. Link
  169. Gutman, I.; Markovic, S.; Vesovic, A.; Estrada, E. Approximating total p-electron energy in terms of spectral moments. A quantitative approach. Journal of the Serbian Chemical Society 63, 1998, 639-646.
  170. Estrada, E.; Torres, L.; Rodríguez, L.; Gutman, I. An atom-bond connectivity index: Modelling the enthalpy of formation of alkanes. Indian Journal of Chemistry 37A, 1998, 849-855.
  171. Gutman, I.; Popovic, L.; Estrada, E.; Bertz, S. H. The line graph model. Predicting physico-chemical properties of alkanes. Acta Chimica Hungarica-Models in Chemistry 135, 1998, 147-155
  172. Estrada, E.; Rodríguez, L. Matrix Algebraic Manipulations of Molecular Graphs. 2. Harary- and MTI- Like Molecular Descriptors. Communications in Mathematical Chemistry (MATCH) 35, 1997, 157-167.
  173. Estrada, E.; Rodríguez, L.; Gutiérrez, A. Matrix Algebraic Manipulations of Molecular Graphs. 1. Graph Theoretical Invariants Based on Distances and Adjacency Matrices. Communications in Mathematical Chemistry (MATCH) 35, 1997, 145-156.
  174. Estrada, E. Spectral Moments of the Edge Adjacency Matrix of Molecular Graphs. 2. Molecules Containing Heteroatoms and QSAR Applications. Journal of Chemical Information and Computer Science 37, 1997, 320-328. Linki
  175. Gutman, I.; Popovic, L.; Mishra, B. K.; Kuanar, M.; Estrada, E.; Guevara, N. Application of line graphs in physical chemistry. Predicting the surface tensions of alkanes. Journal of the Serbian Chemical Society 62, 1997, 1025-1029.
  176. Estrada, E.; Rodríguez, L. Decomposition of the Wiener number into contributions coming from homodistant pairs of vertices. Definition and a QSAR application. Journal of the Serbian Chemical Society 62, 1997, 199-206.
  177. Estrada, E.; Gutman, I. A Topological Index Based on Distances of Edges of Molecular Graphs. Journal of Chemical Information and Computer Science 36, 1996, 850-853. Link
  178. Estrada, E. Spectral Moments of Edge Adjacency Matrix in Molecular Graphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes. Journal of Chemical Information and Computer Science 36, 1996, 844-849. Link
  179. Gutman, I.; Estrada, E. Topological Indices Based on the Line Graph of the Molecular Graph. Journal of Chemical Information and Computer Science 36, 1996, 541-543. Link
  180. Estrada, E.; Ramírez, A. Edge Adjacency Relationships and Molecular Topographic Descriptors. Definition and QSAR Applications. Journal of Chemical Information and Computer Science 36, 1996, 837-843. Link
  181. Estrada, E. Graph Theoretical Invariant of Randic Revisited. Journal of Chemical Information and Computer Science 35, 1995, 1022-1025. Link
  182. Estrada, E. Three-Dimensional Descriptors Based on Electron Charge Density Weighted Graphs. Journal of Chemical Information and Computer Science 35, 1995, 708-713. Link
  183. Estrada, E. Edge Adjacency Relationships in Molecular Graphs Containing Heteroatoms: A New Topological Index Related to Molar Volume. Journal of Chemical Information and Computer Science 35, 1995, 701-707. Link
  184. Estrada, E. Edge Adjacency Relationships and a Novel Topological Index Related to Molecular Volume. Journal of Chemical Information and Computer Science 35, 1995, 31-33. Link
  185. Llorente, B.; Rivero, N.; Carrasco, R.; Martínez, R. S.; Estrada, E. A QSAR Study of Quinolones Based on Electrotopological State Index for Atoms. Quantitative Structure-Activity Relationships 13, 1994, 419-425.
  186. Estrada, E.; Montero, L. A. Bond Order Weighted Graphs in Molecules as Structure-Property Indices. Molecular Engineering 2, 1993, 363-373. Link

Book Chapters

  1. Estrada, E. Graph Spectra and the Structure of Complex Networks. In the book: Analysis of Complex Networks: From Biology to Linguistics. Matthias Dehmer, Ed.; Wiley-VCH, 2008 (to be published).
  2. Estrada, E.; Delgado, E.; Simón-Manso, Y. Modeling solubility in water of environmentally important organic compounds. In the book: Thermodynamics, Solubility and Environmental Issues. Trevor M. Letcher, Ed.; Burlington, MA: Elsevier, 2007. 454 pp. ISBN: 0-444-52707-9.
  3. Estrada, E. Wiener number in the context of generalized topological indices. In the book: Topology in Chemistry. D. Rouvray and R. B. King (Eds.), Horwood Pub. Ltd., Chichester, UK, pp. 181-202 (2001).
  4. Estrada, E.; Molina, E. QSPR/QSAR by Graph-Theoretical descriptors Beyond the Frontiers. In the book: QSAR/QSPR Studies by Molecular Descriptors. M. Diudea (Ed.) Nova Science, New York, 91-116 (2001).
  5. Estrada, E. Novel Strategies in the Search of Topological Indices. In the book: Topological Indices and Related Descriptors in QSAR and QSPR. J. Devillers and A. T. Balaban (Eds.), Gordon and Breach, Reading, UK, 1999, 503-553.

 


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