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Papers - Mathematical Chemistry

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45. 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
44. Estrada, E.; Hatano, N. Topological Atomic Displacements, Kirchhoff and Wiener Indices of Molecules, Chemical Physics Letters 2010, in press.
43. Estrada, E. Atom-Bond Connectivity and the Energetic of Branched Alkanes. Chemical Physics Letters 463, 2008, 422-425. Link
42. Estrada, E.; Matamala, A. R. GTI-Space: The Space of Generalized Topological Indices. Journal of Mathematical Chemistry, 43, 2008, 508-517. Link
41. Estrada, E. Quantum-Chemical Foundations of the Topological Sub-Structural Molecular Design. Journal of Physical Chemistry A, 112, 2008, 5208-5217. Link
40. Gutman, I.; Estrada, E.; Rodríguez-Velázquez, J. A. On a graph-spectrum-based structure descriptor. Croatica Chemica Acta 80, 2007, 151-154.
39. Estrada, E. On the dimensionality of aromaticity criteria. MATCH: Communications in Mathematical and in Computer Chemistry 56, 2006, 331-344.
38. Estrada, E.; Rodríguez-Velázquez, J. A.; Randic, M. Atomic branching in molecules. International Journal of Quantum Chemistry 106, 2006, 823-832. Link
37. Matamala, A. R.; Estrada, E. GTI-Simplex: A unified approach to optimize QSPR models. Journal of Physical Chemistry A 109, 2005, 9890-9895. Link
36. Matamala, A. R.; Estrada, E. Generalised topological indices. Optimisation methodology and physico-chemical interpretation. Chemical Physics Letters 410, 2005, 343-347. Link
35. 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
34. Estrada, E.; Avnir, D. Continuous Symmetry Numbers and Entropy. Journal of the American Chemical Society 125, 2003, 4368-4375. Link
33. 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
32. Estrada, E. Physicochemical Interpretation of Molecular Connectivity Indices. Journal of Physical Chemistry A 106, 2002, 9085-9091. Link
31. 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.
30. Estrada, E. Generalization of topological indices. Chemical Physics Letters 336, 2001, 248-252. Link
29. 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
28. Estrada, E.; Molina, E. 3D connectivity indices in QSPR/QSAR. Journal of Chemical Information and Computer Science 41, 2001, 791-797. Link
27. 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
26. 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
25. 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
24. Estrada, E. Connectivity Polynomial and Long-Range Contributions in the Molecular Connectivity Model. Chemical Physics Letters 312, 1999, 556-560. Link
23. Gutman, I.; Estrada, E.; Ivanciuc, O. Some Properties of the Wiener Polynomial of Trees. Graph Theory Notes. New York XXXVI, 1999, 7-13.
22. 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
21. 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
20. 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
19. 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
18. 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
17. 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.
16. 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.
15. 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
14. 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.
13. 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.
12. 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. Link
11. 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.
10. 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.
9. 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. Links
8. 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. Links
7. 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
6. 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
5. Estrada, E. Graph Theoretical Invariant of Randic Revisited. Journal of Chemical Information and Computer Science 35, 1995, 1022-1025. Link
4. Estrada, E. Three-Dimensional Descriptors Based on Electron Charge Density Weighted Graphs. Journal of Chemical Information and Computer Science 35, 1995, 708-713. Link
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. Link
2. 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
1. Estrada, E.; Montero, L. A. Bond Order Weighted Graphs in Molecules as Structure-Property Indices. Molecular Engineering 2, 1993, 363-373. Link