2017 |2016 |2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004
2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | 1994

In Press / Submitted
  • Tsuji, Y., Estrada, E., Movassagh, R. and Hoffmann, R. Quantum interference, graphs, walks, and polynomials. Chemical Reviews, 2018, in press.

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  • Alalwal, N., Arenas, A., Estrada, E., Communication Melting in Graphs and Complex Networks. Submitted, 2018 [PDF]

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  • Estrada, E., Hameed, E., Langer, M., Puchalska, A. Path-Laplacian operators and superdiffusive processes on graphs. II. Two-dimensional case. Submitted, 2018 [PDF]

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  • Arias, H.; Meloni, S.; Gomes-Gardenes, J.; Estrada, E., Modeling long-range dispersal on spatially embedded networks. Submitted, 2018 [PDF]

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  • Estrada, E., M. Akbarzadeh. Too central to be empty: Communicability captures traffic flow on networks. Submitted, 2018 [PDF].

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2018 (7)
  1. Estrada, E. Back to the Origins: Using Matrix Functions of Huckel Hamiltonian for Quantum Interference. In the book Theoretical and Quantum Chemistry at the Dawn of the 21th Century, Edited by R. Carbo-Dorca and T. Chakraborty, Apple Academy Press 2018. [PDF]

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  2. Estrada, E. The electron density function of the Hϋckel (tight-binding) model. Proceeding of the Royal Society A, 474, 2018, 20170721. [PDF]

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  3. Estrada, E., Pereira, P. Spatial “artistic” networks. From deconstructing integer-functions to visual arts. Complexity, 2018, 893867. [PDF]

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  4. Estrada, E., L. V. Gambuzza, M. Frasca. Long-range interactions and network synchronization. SIAM Journal of Applied Dynamical Systems, 2018, in press. [PDF]

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  5. Estrada, E., Ross. Centralities in simplicial complexes. Applications to Protein Interaction Networks. Journal of Theoretical Biology 438, 2018, 46-60. [PDF]

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  6. Estrada, E., J.-C. Delvenne, N. Hatano, J. L. Mateos, R. Metzler, A. P. Riascos, M. Schaub. Random multi-hopper model. Super-fast random walks on graphs. Journal of Complex Networks, 2018, in press. arXiv: 1612.08631 (2016). [PDF]

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  7. Estrada, E. Integer Digit-Functions. An Example of Math-Art Integration. The Mathematical Intelligencer, 2018, in press. [PDF]

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2017 (11)
  1. Estrada, E. Quasirandom geometric networks from low-discrepancy sequences. Physical Review E 96, 2017, 022314. [PDF]

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  2. Estrada, E. and M. Sheerin. Random neighborhood graphs as models of fracture networks on rocks: Structural and dynamical analysis. Applied Mathematics and Computation 314, 2017, 360-379. [PDF] [Supplementary Information]

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  3. Estrada, E. The other field also exists. (Editorial). Journal of Complex Networks 5, 2017, 335-336. [PDF]

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  4. Allen-Perkins, A., J. M. Pastor, E. Estrada. Two-walks assortativity of graphs and networks. Applied Mathematics and Computation, 311, 2017, 262-271. [PDF]

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  5. Estrada, E., M. Benzi. What is the meaning of the graph energy after all? Discrete Applied Mathematics 230, 2017, 71-77. [PDF]

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  6. Estrada, E., E. Hameed, N. Hatano, M. Langer. Path-Laplacian operators and superdiffusive processes on graphs. One-dimensional case. Linear Algebra and its Applications, 523, 2017, 307-334. [PDF]

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  7. Estrada, E., A. Ali Alhomaidhi, F. Al-Thukair. Exploring the “Middle Earth” of network spectra via a Gaussian matrix function. Chaos: An Interdisciplinary Journal of Nonlinear Science, 27, 2017, 023109. [PDF]

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  8. Estrada, E., G. Silver. Accounting for the role of long walks on networks via a new matrix function. Journal of Mathematical Analysis and Applications, 449, 2017, 1581-1600. [PDF]

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  9. E. Estrada. Back to the origins. Using matrix functions of Hückel Hamiltonian for quantum interference. In the book : Theoretical & Quantum Chemistry at the Dawn’s End of 21st Century edited by R. Carbo-Dorca, Apple Academic Press, 2017. [PDF]

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  10. Estrada, E. The ABC matrix. Journal of Mathematical Chemistry, 55, 2017, 1021-1033. [PDF]

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  11. Estrada, E., M. Benzi, Core-satellite graphs. Clustering, assortativity and spectral properties. Linear Algebra and its Applications, 517, 2017, 30-52. [PDF].

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2016 (5)
  1. Estrada, E., S. Meloni, M. Sheerin, Y. Moreno, Epidemic spreading in random rectangular networks. Physical Review E, 94, 2016, 052316. [PDF]

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  2. E. Estrada, J. Gomez-Gardenes, Network Bipartivity and the Transportation Efficiency of European Passenger Airlines. Physica D, 323-324, 2016, 57-63. [PDF]

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  3. E. Estrada, M. Sheerin, Consensus Dynamics on Random Rectangular Graphs. Physica D, 323-324, 2016, 20-26. [PDF]

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  4. E. Estrada, N. Hatano, Communicability angle and the spatial efficiency of networks. SIAM Review, 58, 2016, 692-715 . [PDF ][Supplementary Information.]

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  5. E. Estrada, When local and global clustering of networks diverge. Linear Algebra and its Applications, 2016, 488, 249-263. [PDF]

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2015 (5)
  1. Estrada, E. Introduction to Complex Networks. Structure and Dynamics, In the book: Evolutionary Equations with Applications to Natural Sciences edited by J. Banasiak, M. Mokhtar-Kharroubi, Lecture Notes in Mathematics, Springer, 2015. [PDF]

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  2. E. Estrada, E. Vargas-Estrada, H. Ando, Communicability angles reveal the critical links in network consensus dynamics. Physical Review E, 92, 05809, 2015. [PDF]

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  3. E. Estrada, G. Chen, Syncronizability of random rectangular graphs. CHAOS, 25 2015, 083107.[PDF]

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  4. E. Estrada, F. Arrigo, Predicting triadic closure in networks using communicability distance functions. SIAM Journal of Applied Mathematics, 75 2015, 1725-1744.[PDF]

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  5. E. Estrada, M. Sheerin, Random rectangular graphs. Physical Review E, 91 2015, 042805.[PDF]

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2014 (5)
  1. E. Estrada, J. Gomez-Gardenes, Communicability reveals a transition to coordinated behavior in multiplex network. Physical Review E 89 2014, 042819.[PDF]

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  2. E. Estrada, M. Benzi, Walk-based measure of balance in signed networks: Detecting lack of balance in social networks. Physical Review E, 2014 ,90 042802. [PDF]

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  3. E. Estrada, J.A. de la Pena, Maximum walk entropy implies walk regularity. Linear Algebra and its Applications 458 2014, 542-547.[PDF]

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  4. J. J. Crofts, E. Estrada, A Statistical Mechanics Description of Environmental Variability in Metabolic Networks. Journal of Mathematical Chemistry 52 2014, 675-688.[PDF]

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  5. 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.[PDF]

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2013 (8)
  1. Estrada, E., Bonchev, D., Chemical Graph Theory. In the book: Handbook of Graph Theory, Second Edition, edited by J. L. Gross, J. Yellen and P. Zhang, Chapman and Hall/CRC, 2013.[PDF]

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  2. 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. [PDF]

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  3. E. Estrada, J.A. de la Pena, N. Hatano, Walk Entropies in Graphs. Linear Algebra and its Applications 433 2013, 235-244. [PDF]

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  4. E. Estrada, de la Pena, J. A., Integer Sequences from Walks on Graphs. Notes on Number Theory and Discrete Mathematics, 19 2013, 78-84. [PDF]

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  5. E. Estrada, Communicability in Temporal Networks. Physical Review E 88, 2013 042811.[PDF]

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  6. E. Estrada, E. Vargas-Estrada, How Peer Pressure Shapes Consensus, leadership, and Innovations in Social Groups. Scientific Reports 3 2013, 2905. [PDF]

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  7. E. Estrada and M. Benzi, Atomic Displacements Due to Spin-Spin Repulsion in Conjugated Alternant Hydrocarbons. Chemical Physics Letters, 568-569 2013, 184-189. [PDF]

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  8. Benzi, M., Estrada E., Klymko, C., Ranking hubs and authorities using matrix functions. Linear Algebra and its Applications, 438 2013, 2447-2474. [PDF]

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2012 (8)
  1. Estrada, E., Simon-Manso, Y., Escherynes: Novel carbon allotropes with belt shapes. Chemical Physics Letters, 548 2012, 80-84. [PDF]

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  2. Estrada, E., Returnability as a criterion of disequilibrium in atmospheric reactions networks. Journal of Mathematical Chemistry, 50 2012, 1363-1372. [PDF]

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  3. Estrada, E., Complex networks in the Euclidean space of communicability distances. Physical Review E, 85 2012, 066122. [PDF]

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  4. Estrada, E., Vargas-Estrada, E., Distance-sum Heterogeneity in Graphs and Complex Networks. Applied Mathematics and Computation, 218 2012, 10393-10405. [PDF]

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  5. Estrada, E., The communicability distance in graphs. Linear Algebra and its Applications, 436 2012, 4317-4328. [PDF]

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  6. Estrada, E., Hatano, N., Benzi, M., The physics of communicability in complex networks. Physics Reports, 514 2012, 89-119. [PDF]

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  7. 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. [PDF]

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  8. Estrada, E., Path Laplacian matrices. Introduction and application to the analysis of consensus in networks. Linear Algebra and its Applications, 436 2012, 3373-3391. [PDF]

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2011 (5)
  1. Estrada, E., Hatano, N. and Matamala, A.R. A Graph Theoretic Approach to Atomic Displacements in Fullerenes, Chapter 9X, pages 171-185, In the book: The Mathematics and Topology of Fullerenes (Carbon Materials: Chemistry and Physics), edited by F. Cataldo, A. Graovac and O. Ori, Springer, 2011. [PDF]

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  2. Estrada, E., Combinatorial study of degree assortativity in networks. Physical Review E 84 2011, 047101. [PDF]

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  3. Estrada, E., Kalala-Mutombo, F, Valverde-Colmeiro, A., Epidemic spreading in networks with nonrandom long-range interactions. Physical Review E 84, 2011, 036110. [PDF]

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  4. P. Grindrod, D. J. Higham, M. C. Parsons, Estrada, E., Communicability across evolving networks. Physical Review E 83, 2011, 046120. [PDF]

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  5. Estrada, E., Community Detection based on Network Communicability. Chaos: An Interdisciplinary Journal of Nonlinear Science 21 2011, 016103. [PDF]

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2010 (15)
  1. 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. [PDF]

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  2. 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

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  3. 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

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  4. 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 .[PDF]

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  5. 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,pp. 43-59 2010. [PDF]

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  6. Estrada, E., Quantifying Network Heterogeneity. Physical Review E, 82 2010, 066102. [PDF]

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  7. Estrada, E., Randic index, irregularity and complex biomolecular networks. Acta Chimica Slovenica, 57, 2010, 597-603. [PDF]

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  8. Estrada, E., Gago, S., Caporossi, G., Design of highly synchronizable and robust networks. Automatica, 46 2010 1835-1842. [PDF]

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  9. 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. [PDF]

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  10. Crofts, J.J.; Estrada, E.; Higham, D. H.; Taylor, A. Mapping directed networks. Electronic Transactions in Numerical Analysis. 37, 2010 337-350. [PDF]

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  11. 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. [PDF]

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  12. Estrada, E. Generalized Walks-based Centrality Measures for Complex Biological Networks, Journal of Theoretical Biology 263 2010, 556-565. [PDF]

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  13. Estrada, E.; Higham, D. J. Network Properties Revealed Through Matrix Functions, SIAM Review 52, 2010, 696-714. [PDF]

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  14. Estrada, E.; Hatano, N. Topological Atomic Displacements, Kirchhoff and Wiener Indices of Molecules, Chemical Physics Letters 486 2010, 166-170. [PDF]

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  15. Estrada, E.. Universality in Protein Residue Networks, Biophysical Journal 98, 2010 , 890-900. [PDF]

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2009 (6)
  1. 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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  2. Estrada, E. Information Mobility in Complex Networks, Physical Review E 80, 2009, 0326104. [PDF]

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  3. Estrada, E.; Carbo-Dorca, R. Extensions and Foundations of the Continuous Symmetry Measurement, MATCH: Communications in Mathematical and in Computer Chemistry 62, 2009, 105-114. [PDF]

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  4. Estrada, E.; Hatano, N. Communicability Graph and Community Structures in Complex Networks, Applied Mathematics and Computation 214 , 2009, 500-511. [PDF]

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  5. Estrada, E.; Higham, D. J., Hatano, N. Communicability Betweenness in Complex Networks. Physica A, Statistical Mechanics and its Applications 388, 2009, 764-774. [PDF]

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  6. Estrada, E.; Hatano, N. Returnability in complex directed networks (digraphs). Linear Algebra and its Applications 430, 2009, 1886-1896. [PDF]

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2008 (11)
  1. Estrada, E. Atom-Bond Connectivity and the Energetic of Branched Alkanes. Chemical Physics Letters 463, 2008, 422-425. [PDF]

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  2. Estrada, E.; Higham, D. J.; Hatano, N. Communicability and multipartite structure in complex networks at negative absolute temperatures. Physical Review E 78, 2008, 026102. [PDF]

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  3. Estrada, E.; Matamala, A. R. GTI-Space: The Space of Generalized Topological Indices. Journal of Mathematical Chemistry, 43, 2008, 508-517. [PDF]

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  4. Estrada, E. Quantum-Chemical Foundations of the Topological Sub-Structural Molecular Design. Journal of Physical Chemistry A, 112, 2008, 5208-5217. [PDF]

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  5. Molina, E.; Estrada, E.; Nodarse, D.; Torres, L.A.; Gonzalez, 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. [PDF]

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  6. 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. [PDF]

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  7. Estrada, E.; Bodin, O. Using network centrality measures to manage landscape connectivity. A short path for assessing habitat patch importance. Ecological Applications 18, 2008, 1810-1825. [PDF]

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  8. Estrada, E.; Hatano, N. ‘Clumpiness’ Mixing in Complex Networks. Journal of Statistical Mechanics: Theory and Experiment P03008, 2008. [PDF]

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  9. Estrada, E.; Hatano, N. Communicability in Complex Networks. Physical Review E 77, 2008, 036111. [PDF]

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  10. 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. [PDF]

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  11. Estrada, E. The Complex Networks of Earth Minerals and Chemical Elements. MATCH: Communications in Mathematical and in Computer Chemistry 59, 2008, 605-624. [PDF]

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2007 (12)
  1. Estrada, E.; Delgado, E.; Simn-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.

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  2. Gutman, I.; Estrada, E.; Rodriguez-Velazquez, J. A. On a graph-spectrum-based structure descriptor. Croatica Chemica Acta 80, 2007, 151-154. [PDF]

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  3. Estrada, E.; Matamala, A. Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance. Journal of Chemical Information & Modeling 47, 2007, 794-804. [PDF]

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  4. Estrada, E.; Hatano, N. A Tight-Binding ‘Dihedral Orbitals’ Approach to Electronic Communicability in Protein Chains. Chemical Physics Letters 449, 2007, 216-220. [PDF]

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  5. 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. [PDF]

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  6. Estrada, E. Point scattering: a new geometric invariant with applications from (nano)clusters to biomolecules. Journal of Computational Chemistry 28, 2007, 767-777. [PDF]

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  7. Estrada, E.; Hatano, N., Statistical-mechanical approach to subgraph centrality in complex networks. Chemical Physics Letters 439, 2007, 247-251. [PDF]

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  8. Estrada, E. Graphs (networks) with golden spectral ratio. Chaos, Solitons & Fractals 33, 2007, 1168-1182. [PDF]

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  9. Estrada, E. Topological structural classes of complex networks. Physical Review E 75, 2007, 016103. [PDF]

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  10. Estrada, E. Characterization of Topological Keystone Species. Local, Global and ?Meso-Scale? Centralities in Food Webs. Ecological Complexity 4, 2007, 48-57. [PDF]

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  11. Rodriguez, J. A.; Estrada, E.; Gutierrez A. Functional centrality in graphs. Linear and Multilinear Algebra 55, 2007, 293-302. [PDF]

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  12. Estrada, E. Food web robustness to biodiversity loss. The roles of connectance, expansibility and degree distribution. Journal of Theoretical Biology 244, 2007, 296-307. [PDF]

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2006 (13)
  1. Estrada, E. On the dimensionality of aromaticity criteria. MATCH: Communications in Mathematical and in Computer Chemistry 56, 2006, 331-344. [PDF]

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  2. E Estrada,  Rodriguez-Velazquez, J. A.; Randic, M. Atomic branching in molecules.International Journal of Quantum Chemistry 106, 2006, 823-832. [PDF]

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  3. Estrada, E.; Diaz, 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. [PDF]

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  4. Estrada, E.; Simon-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. [PDF]

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  5. 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. [PDF]

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  6. 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. [PDF]

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  7. Estrada, E.; Uriarte, E.; Molina, E.; Simon-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. [PDF]

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  8. 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. [PDF] Correction [PDF]

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  9. Estrada, E. Protein bipartivity and essentiality in the yeast protein-protein interaction network. Journal of Proteome Research 5, 2006, 2177-2184. [PDF]

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  10. Estrada, E. Virtual identification of essential proteins within the protein interaction network of yeast. Proteomics 6, 2006, 35-40. [PDF]

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  11. Estrada, E. Network robustness. The interplay of expansibility and degree distribution. European Physical Journal B 52, 2006, 563-574. [PDF]

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  12. Estrada, E.; Rodriguez-Velazquez, J. A. Subgraph centrality and clustering in complex hyper-networks. Physica A, Statistical Mechanics and its Applications 364, 2006, 581-594. [PDF]

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  13. Estrada, E. Spectral scaling and good expansion properties in complex networks. Europhysics Letters 73, 2006, 649-655. [PDF]

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2005 (7)
  1. 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. [PDF]

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  2. Matamala, A. R.; Estrada, E. Generalised topological indices. Optimisation methodology and physico-chemical interpretation. Chemical Physics Letters 410, 2005, 343-347. [PDF]

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  3. 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. [PDF]

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  4. Estrada, E.; Uriarte, E. Folding degree of azurins and pseudoazurins. Implications on structure and function. Computational Biology and Chemistry 29, 2005, 345-353. [PDF] Correction[PDF]

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  5. Randic, M.; Estrada, E. Order from Chaos: Observing Hormesis at the Proteome Level. Journal of Proteome Research 4, 2005, 2133-2136. [PDF]

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  6. Estrada, E.; Rodriguez-Velazquez, J. A. Spectral measures of bipartivity in complex networks. Physical Review E 72, 2005, 046105. [PDF]

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  7. E Estrada, Rodriguez-Velazquez, J. A. Subgraph centrality in complex networks. Physical Review E 71, 2005, 056103. [PDF]

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2004 (9)
  1. 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.

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  2. 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.

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  3. 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.

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  4. Estrada, E.; Delgado, E. J.; Alderete, J. B.; Ja?a, G. A. Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. Journal of Computational Chemistry 25, 2004, 1787-1796.

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  5. 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.

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  6. 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. [PDF]

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  7. 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.

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  8. 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.

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  9. Estrada, E. Characterisation of the amino-acids contributions to the folding degree of proteins. Proteins: Structure, Function and Bioinformatics 54, 2004, 727-737.

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2003 (7)
  1. Estrada, E.; Avnir, D. Continuous Symmetry Numbers and Entropy. Journal of the American Chemical Society 125, 2003, 4368-4375.

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  2. 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.

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  3. 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.

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  4. 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.

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  5. 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.

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  6. 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.

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  7. 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.

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2002 (6)
  1. Estrada, E. The structural interpretation of the Randic index. Internet Electronic Journal of Molecular Design 1, 2002, 360-366.

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  2. Estrada, E. Physicochemical Interpretation of Molecular Connectivity Indices. Journal of Physical Chemistry A 106, 2002, 9085-9091.

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  3. 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.

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  4. Perdomo-L?pez, I.; Rodriguez-Perez, A. I.; Yzquierdo-Peiro, 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

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  5. 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.

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  6. Estrada, E. Characterization of the folding degree of proteins. Bioinformatics 18, 2002, 697-704.

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2001 (12)
  1. 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).

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  2. 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).

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  3. 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.

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  4. Estrada, E. Generalization of topological indices. Chemical Physics Letters 336, 2001, 248-252.

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  5. 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.

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  6. 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.

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  7. Estrada, E.; Perdomo-Lopez, I.; Torres-Labandeira, J. J. Combination of 2D, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of a- and b-Cyclodextrin with Benzene Derivatives. Journal of Chemical Information and Computer Sciences 41, 2001, 1561-1568.

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  8. 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.

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  9. Estrada, E.; Uriarte, E. Recent advances on the role of topological indices in drug discovery research. Current Medicinal Chemistry 8, 2001, 1699-1714.

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  10. Estrada, E.; Molina, E. 3D connectivity indices in QSPR/QSAR. Journal of Chemical Information and Computer Science 41, 2001, 791-797.

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  11. Estrada, E.; Molina, E.; Perdomo-Lopez, I. Can 3D structural parameters be predicted from 2D (topological) molecular descriptors. Journal of Chemical Information and Computer Sciences 41, 2001, 1015-1021.

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  12. 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 ?- and hydroxypropyl-?-cyclodextrin. Characterization of the interaction in solution and in solid state. European Journal of Pharmaceutical Science 13, 2001, 325-331.

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2000 (9)
  1. 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.

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  2. Estrada, E.; Pe?a, A. In Silico studies for the rational discovery of anticonvulsant compounds. Bioorganic and Medicinal Chemistry 8, 2000, 2755-2770.

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  3. Estrada, E.; Guti?rrez, Y.; Gonz?lez, 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.

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  4. Diudea, M.; Kiss, A. A.; Estrada, E.; Guevara, N. Connectivity-, Wiener- and Harary-Type Indices of Dendrimers. Croatica Chemica Acta 73, 2000, 367-381.

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  5. Estrada, E.; Gonz?lez, J. C.; Santana, L.; Uriarte, E.; Castineiras, A. Synthesis, X-ray molecular structure and semiempirical calculations of a new heteroarylpiperazine derivative. Structural Chemistry 11, 2000, 249-256.

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  6. 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.

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  7. 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.

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  8. 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.

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  9. Estrada, E. Characterization of 3D molecular structure. Chemical Physics Letters 319, 2000, 713-718.

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1999 (10)
  1. 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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  2. 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.

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  3. Estrada, E.; Rodriguez, 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.

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  4. Estrada, E. Connectivity Polynomial and Long-Range Contributions in the Molecular Connectivity Model. Chemical Physics Letters 312, 1999, 556-560.

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  5. Gutman, I.; Estrada, E.; Ivanciuc, O. Some Properties of the Wiener Polynomial of Trees. Graph Theory Notes. New York XXXVI, 1999, 7-13.

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  6. 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.

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  7. 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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  8. Estrada, E.; Gutierrez, Y. Modeling Chromatographic Parameters by A Novel Graph Theoretical Sub-Structural Approach. Journal of Chromatography A, 858, 1999,187-199.

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  9. Estrada, E.; Gomez, M.; Castanedo, N.; Perez, 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.

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  10. Gutman, I.; Estrada, E. Acerca del uso de diferentes representaciones moleculares para la predicci?n de propiedades f?sico-qu?micas de compuestos org?nicos. ?ndice 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.

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1998 (10)
  1. Estrada, E.; Guevara, N.; Gutman, I.; Rodriguez, 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.

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  2. Estrada, E.; Ivanciuc, O.; Gutman, I.; Gutierrez, A.; Rodriguez, L. Extended Wiener Indices. A New Set of Descriptors for Quantitative Structure-Property Studies. New Journal of Chemistry 22, 1998, 819-823.

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  3. 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.

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  4. Estrada, E.; Pe?a, A.; Garcia-Domenech, R. Designing Sedative/Hypnotic Compounds from a Novel Substructural Graph-theoretical Approach. Journal of Computer-Aided Molecular Design, 12, 1998, 583-595.

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  5. 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.

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  6. 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.

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  7. 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.

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  8. 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.

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  9. Estrada, E.; Torres, L.; Rodriguez, L.; Gutman, I. An atom-bond connectivity index: Modelling the enthalpy of formation of alkanes. Indian Journal of Chemistry 37A, 1998, 849-855.

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  10. 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.

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1997 (5)
  1. Estrada, E.; Rodriguez, L. Matrix Algebraic Manipulations of Molecular Graphs. 2. Harary- and MTI- Like Molecular Descriptors. Communications in Mathematical Chemistry (MATCH) 35, 1997, 157-167.

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  2. Estrada, E.; Rodriguez, L.; Gutierrez, 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.

     

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  3. 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.

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  4. 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.

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  5. Estrada, E.; Rodriguez, 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.

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1996 (4)
  1. 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.

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  2. 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.

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  3. 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.

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  4. Estrada, E.; Ramirez, A. Edge Adjacency Relationships and Molecular Topographic Descriptors. Definition and QSAR Applications. Journal of Chemical Information and Computer Science 36, 1996, 837-843.

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1995 (4)
  1. Estrada, E. Graph Theoretical Invariant of Randic Revisited. Journal of Chemical Information and Computer Science 35, 1995, 1022-1025.

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  2. Estrada, E. Three-Dimensional Descriptors Based on Electron Charge Density Weighted Graphs. Journal of Chemical Information and Computer Science 35, 1995, 708-713.

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  3. 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.

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  4. 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.

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1994 (2)
  1. Llorente, B.; Rivero, N.; Carrasco, R.; Martinez, R. S.; Estrada, E. A QSAR Study of Quinolones Based on Electrotopological State Index for Atoms. Quantitative Structure-Activity Relationships 13, 1994, 419-425.

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  2. Llorente, B.; Rivero, N.; Carrasco, R.; Martinez, R. S.; Estrada, E. A QSAR Study of Quinolones Based on Electrotopological State Index for Atoms. Quantitative Structure-Activity Relationships 13, 1994, 419-425.

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