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Volumn 36, Issue 4, 1996, Pages 844-849

Spectral moments of the edge adjacency matrix in molecular graphs. 1. Definition and applications to the prediction of physical properties of alkanes

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EID: 0000068058     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci950187r     Document Type: Article
Times cited : (213)

References (37)
  • 1
    • 33845378719 scopus 로고
    • Application of Graph Theory in Chemistry
    • Balaban, A. T. Application of Graph Theory in Chemistry. J. Chem. Inf. Comput. Sci. 1985, 25, 334-343.
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 334-343
    • Balaban, A.T.1
  • 2
    • 22544476470 scopus 로고
    • A Graph Theoretical Approach to StructureProperty Relationships
    • Mihalic, Z.; Trinajstić. N. A Graph Theoretical Approach to StructureProperty Relationships. J. Chem. Educ. 1992, 69, 701-712.
    • (1992) J. Chem. Educ. , vol.69 , pp. 701-712
    • Mihalic, Z.1    Trinajstić, N.2
  • 3
    • 0000680194 scopus 로고
    • Generalized Molecular Descriptors
    • Randić, M. Generalized Molecular Descriptors. J. Math. Chem. 1991, 7, 155-168.
    • (1991) J. Math. Chem. , vol.7 , pp. 155-168
    • Randić, M.1
  • 4
    • 8644280181 scopus 로고
    • On the Characterization of Molecular Branching
    • Randić, M. On the Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 6609-6615
    • Randić, M.1
  • 5
    • 0016771380 scopus 로고
    • Molecular Connectivity I: Relationship to Nonspecific Local Anesthesia
    • Kier, L. B.; Hall, L. H.; Murray, W. J.; Randić, M. Molecular Connectivity I: Relationship to Nonspecific Local Anesthesia. J. Pharm. Sci. 1975, 64, 1971-1975.
    • (1975) J. Pharm. Sci. , vol.64 , pp. 1971-1975
    • Kier, L.B.1    Hall, L.H.2    Murray, W.J.3    Randić, M.4
  • 7
    • 0002029537 scopus 로고
    • Characterization of Atoms, Molecules and Classes of Molecules Based on Path Enumeration
    • Randić, M. Characterization of Atoms, Molecules and Classes of Molecules Based on Path Enumeration. MATCH 1979, 7, 5-64.
    • (1979) MATCH , vol.7 , pp. 5-64
    • Randić, M.1
  • 9
    • 0002466875 scopus 로고
    • A Graph Theoretical Approach to Structure-Property and Structure-Activity Correlations
    • Wilkins, C. L.; Randić, M. A Graph Theoretical Approach to Structure-Property and Structure-Activity Correlations. Theor. Chim. Acta 1980, 58, 45-68.
    • (1980) Theor. Chim. Acta , vol.58 , pp. 45-68
    • Wilkins, C.L.1    Randić, M.2
  • 11
    • 0019172720 scopus 로고
    • Use of f Self-Avoiding Path for Characterization of Molecular Graphs with Multiple Bonds
    • Randić, M.; Brissey, G. M.; Spencer, R. B.; Wilkins, C. L. Use of f Self-Avoiding Path for Characterization of Molecular Graphs with Multiple Bonds. Comput. Chem. 1980, 4, 27-32.
    • (1980) Comput. Chem. , vol.4 , pp. 27-32
    • Randić, M.1    Brissey, G.M.2    Spencer, R.B.3    Wilkins, C.L.4
  • 12
    • 84986506392 scopus 로고
    • Random Walks and Their Diagnostic Value for Characterization of Atomic Environment
    • Randić, M. Random Walks and Their Diagnostic Value for Characterization of Atomic Environment. J. Comput. Chem. 1980, 1, 386-399.
    • (1980) J. Comput. Chem. , vol.1 , pp. 386-399
    • Randić, M.1
  • 13
    • 84987058665 scopus 로고
    • Nonempirical Approach to Structure-Activity Studies
    • Randić, M. Nonempirical Approach to Structure-Activity Studies. Int. J. Quantum Chem.: Quantum Biol. Symp. 1984, 11, 137-153.
    • (1984) Int. J. Quantum Chem.: Quantum Biol. Symp. , vol.11 , pp. 137-153
    • Randić, M.1
  • 14
    • 0026073222 scopus 로고
    • Novel Graph Theoretical Approach to Heteroatoms in Quantitative Structure-Activity Relationships
    • Randić, M. Novel Graph Theoretical Approach to Heteroatoms in Quantitative Structure-Activity Relationships. Chemom. Intell. Lab. Syst. 1991, 10, 213-227.
    • (1991) Chemom. Intell. Lab. Syst. , vol.10 , pp. 213-227
    • Randić, M.1
  • 15
    • 0002070546 scopus 로고
    • Representation of Molecular Graphs by Basic Graphs
    • Randić, M. Representation of Molecular Graphs by Basic Graphs. J. Chem. Inf. Comput. Sci. 1992, 32, 57-69.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 57-69
    • Randić, M.1
  • 16
    • 0029403907 scopus 로고
    • Graph Theoretical Invariant of Randić Revisited
    • Estrada, E. Graph Theoretical Invariant of Randić Revisited. J, Chem. inf. Comput. Sci. 1995, 35, 1022-1025
    • (1995) J, Chem. Inf. Comput. Sci. , vol.35 , pp. 1022-1025
    • Estrada, E.1
  • 17
    • 33751392302 scopus 로고
    • Using Real Number as Vertex Invariants for Third-Generation Topological Indexes
    • Balaban, A. T. Using Real Number as Vertex Invariants for Third-Generation Topological Indexes. J Chem. Inf. Comput. Sci. 1992, 32, 23-28.
    • (1992) J Chem. Inf. Comput. Sci. , vol.32 , pp. 23-28
    • Balaban, A.T.1
  • 19
    • 0029231541 scopus 로고
    • Edge Adjacency Relationships and a Novel Topological Index Related to Molecular Volume
    • Estrada, E. Edge Adjacency Relationships and A Novel Topological Index Related to Molecular Volume. J. Chem. Inf. Comput. Sci. 1995, 35, 31-33.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 31-33
    • Estrada, E.1
  • 20
    • 0001833313 scopus 로고
    • Edge Adjacency Relationships in Molecular Graphs Containing Heteroatoms: A New Topological Index Related to Molar Volume
    • Estrada, E. Edge Adjacency Relationships in Molecular Graphs Containing Heteroatoms: A New Topological Index Related to Molar Volume. J. Chem. Inf. Comput. Sci. 1995, 35, 701-707.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 701-707
    • Estrada, E.1
  • 22
    • 0003391553 scopus 로고
    • CRC Press: Boca Raton, FL, 1983; 2nd ed.
    • Trinajstić, N. Chemical Graph Theory; CRC Press: Boca Raton, FL, 1983; 2nd ed.; 1992; pp 32-33.
    • (1992) Chemical Graph Theory , pp. 32-33
    • Trinajstić, N.1
  • 23
    • 0000028240 scopus 로고    scopus 로고
    • Topological Indices Based on Line Graph of the Molecular Graph
    • Gutman, I.; Estrada, E. Topological Indices Based on Line Graph of the Molecular Graph. J. Chem. Inf. Comput. Sci. 1996, 36, 000-000.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36
    • Gutman, I.1    Estrada, E.2
  • 24
    • 1542732852 scopus 로고
    • Evaluation of Moments and their Application in Hückel Molecular Orbital Theory
    • Jiang, Y.; Tang, A.; Hoffmann, R. Evaluation of Moments and their Application in Hückel Molecular Orbital Theory. Theoret. Chim. Acta 1984, 66, 183-192.
    • (1984) Theoret. Chim. Acta , vol.66 , pp. 183-192
    • Jiang, Y.1    Tang, A.2    Hoffmann, R.3
  • 25
    • 0012489693 scopus 로고
    • Decomposition of the Total pi-electron Energy of Polycyclic Hydrocarbons into Benzene Ring Increments
    • Cioslowski, J. Decomposition of the Total pi-electron Energy of Polycyclic Hydrocarbons into Benzene Ring Increments. Chem. Phys. Lett. 1985, 122, 234-236.
    • (1985) Chem. Phys. Lett. , vol.122 , pp. 234-236
    • Cioslowski, J.1
  • 26
    • 84990683934 scopus 로고
    • The Generalized Padé Approximants and the Chemical Graph Theory
    • Cioslowski, J. The Generalized Padé Approximants and the Chemical Graph Theory. Int. J. Quantum Chem. 1988, 34, 217-224.
    • (1988) Int. J. Quantum Chem. , vol.34 , pp. 217-224
    • Cioslowski, J.1
  • 28
    • 0024034894 scopus 로고
    • Molecular Modeling of the Physical Properties of the Alkanes
    • Needham, D. E.; Wei, I.-C.; Seybold, P. G. Molecular Modeling of the Physical Properties of the Alkanes. J. Am. Chem. Soc. 1988, 110, 4186-4194.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 4186-4194
    • Needham, D.E.1    Wei, I.-C.2    Seybold, P.G.3
  • 29
    • 33847029884 scopus 로고
    • A New Approach for Devising Local Graph Invariants: Derived Topological Indices with Low Degeneracy and Good Correlation Ability
    • Filip, P. A; Balaban, T.-S.; Balaban, A. T. A New Approach for Devising Local Graph Invariants: Derived Topological Indices with Low Degeneracy and Good Correlation Ability. J. Math. Chem. 1987, 1, 61-83.
    • (1987) J. Math. Chem. , vol.1 , pp. 61-83
    • Filip, P.A.1    Balaban, T.-S.2    Balaban, A.T.3
  • 30
  • 31
    • 0029208730 scopus 로고
    • Simple Construction of Embedding Frequencies of Trees and Rooted Trees
    • Kvasnicka, V.; Pospíchal, J. Simple Construction of Embedding Frequencies of Trees and Rooted Trees. J. Chem. Inf. Comput. Sci. 1995, 35, 121-128.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 121-128
    • Kvasnicka, V.1    Pospíchal, J.2
  • 32
    • 0013670278 scopus 로고
    • Graph-Theoretic Cluster Expansions. Thermodynamic Properties of Alkanes
    • McHughes, M. C.; Poshusta, R. D. Graph-Theoretic Cluster Expansions. Thermodynamic Properties of Alkanes. J. Math. Chem. 1990, 4, 227-249.
    • (1990) J. Math. Chem. , vol.4 , pp. 227-249
    • McHughes, M.C.1    Poshusta, R.D.2
  • 33
    • 0013650681 scopus 로고
    • Chemical GraphTheoretical Cluster Expansion and Diamagnetic Susceptibility
    • Schmalz, T. G.; Klein, D. J.; Sandleback, B. L. Chemical GraphTheoretical Cluster Expansion and Diamagnetic Susceptibility. J. Chem. Inf. Comput. Sci. 1992, 32, 54-57.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 54-57
    • Schmalz, T.G.1    Klein, D.J.2    Sandleback, B.L.3
  • 35
    • 0002149584 scopus 로고
    • Smolenskii, E. A. Zhur. Fiz. Khim. 1964, 38, 1288. Described in: Sabilij, A.; Trinajstić, N. Quantitative Structure-Activity Relationships: The Role of Topological Indices. Acta Pharm. Jugosl. 1981, 31. 189-214.
    • (1964) Zhur. Fiz. Khim. , vol.38 , pp. 1288
    • Smolenskii, E.A.1
  • 36
    • 0019804610 scopus 로고
    • Quantitative Structure-Activity Relationships: The Role of Topological Indices
    • Smolenskii, E. A. Zhur. Fiz. Khim. 1964, 38, 1288. Described in: Sabilij, A.; Trinajstić, N. Quantitative Structure-Activity Relationships: The Role of Topological Indices. Acta Pharm. Jugosl. 1981, 31. 189-214.
    • (1981) Acta Pharm. Jugosl. , vol.31 , pp. 189-214
    • Sabilij, A.1    Trinajstić, N.2
  • 37
    • 84986520524 scopus 로고
    • The Graph Isomorphism Problem
    • Liu, X.; Klein, D. J. The Graph Isomorphism Problem. J. Comput. Chem. 1991, 12, 1242-1251.
    • (1991) J. Comput. Chem. , vol.12 , pp. 1242-1251
    • Liu, X.1    Klein, D.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.