-
1
-
-
0000524226
-
The First General Index of Molecular Complexity
-
(a) Bertz, S. H. The First General Index of Molecular Complexity. J. Am. Chem. Soc. 1981, 103, 3599-3601.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 3599-3601
-
-
Bertz, S.H.1
-
2
-
-
0001787983
-
A Mathematical Model of Molecular Complexity
-
King, R. B., Ed.; Elsevier: Amsterdam
-
(b) Bertz, S. H. A Mathematical Model of Molecular Complexity. In Chemical Applications of Topology and Graph Theory; King, R. B., Ed.; Elsevier: Amsterdam, 1983; pp 206-221.
-
(1983)
Chemical Applications of Topology and Graph Theory
, pp. 206-221
-
-
Bertz, S.H.1
-
3
-
-
0002294171
-
Applications of Graph Theory to Synthesis Planning: Complexity, Reflexivity, and Vulnerability
-
Hudlicky, T., Ed.; JAI Press: Greenwich, CT
-
(c) Bertz, S. H.; Sommer, T. J. Applications of Graph Theory to Synthesis Planning: Complexity, Reflexivity, and Vulnerability. In Organic Synthesis: Theory and Application; Hudlicky, T., Ed.; JAI Press: Greenwich, CT, 1993; Vol. 2, pp 67-92.
-
(1993)
Organic Synthesis: Theory and Application
, vol.2
, pp. 67-92
-
-
Bertz, S.H.1
Sommer, T.J.2
-
4
-
-
0002330903
-
Rigorous Mathematical Approaches to Strategic Bonds and Synthetic Analysis Based on Conceptually Simple New Complexity Indices
-
Bertz, S. H.; Sommer, T. J. Rigorous Mathematical Approaches to Strategic Bonds and Synthetic Analysis Based on Conceptually Simple New Complexity Indices. Chem. Commun. 1997, 2409-2410.
-
(1997)
Chem. Commun.
, pp. 2409-2410
-
-
Bertz, S.H.1
Sommer, T.J.2
-
5
-
-
0001166252
-
On the Structure of Total Synthesis of Complex Natural Products
-
(a) Whitlock, H. W. On the Structure of Total Synthesis of Complex Natural Products. J. Org. Chem. 1998, 63, 7982-7989.
-
(1998)
J. Org. Chem.
, vol.63
, pp. 7982-7989
-
-
Whitlock, H.W.1
-
6
-
-
0031774634
-
Information Theory Description of Synthetic Strategies in the Polyquinane Series. the Holosynthon Concept
-
(b) Chanon, M.; Barone, R.; Baralotto, C.; Juillard, M.; Hendrickson, J. B. Information Theory Description of Synthetic Strategies in the Polyquinane Series. The Holosynthon Concept. Synthesis 1998, 1559-1583.
-
(1998)
Synthesis
, pp. 1559-1583
-
-
Chanon, M.1
Barone, R.2
Baralotto, C.3
Juillard, M.4
Hendrickson, J.B.5
-
7
-
-
0001588769
-
On the Topological Complexity of Chemical Systems
-
King, R. B., Rouvray, D. H., Eds.; Elsevier: Amsterdam
-
(a) Bonchev, D.; Polansky, O. E. On the Topological Complexity of Chemical Systems. In Graph Theory and Topology in Chemistry; King, R. B., Rouvray, D. H., Eds.; Elsevier: Amsterdam, 1987; pp 126-158.
-
(1987)
Graph Theory and Topology in Chemistry
, pp. 126-158
-
-
Bonchev, D.1
Polansky, O.E.2
-
8
-
-
0002531454
-
The Problems of Computing Molecular Complexity
-
Rouvray, D. H., Ed.; Nova Science Publishers: New York
-
(b) Bonchev, D. The Problems of Computing Molecular Complexity. In Computational Chemical Graph Theory; Rouvray, D. H., Ed.; Nova Science Publishers: New York, 1990; pp 34-63.
-
(1990)
Computational Chemical Graph Theory
, pp. 34-63
-
-
Bonchev, D.1
-
9
-
-
0013605851
-
The Concept of Complexity in Chemistry
-
Rouvray, D. H., Ed.; Research Studies Press: Taunton
-
(c) Bonchev, D.; Seitz, W. A. The Concept of Complexity in Chemistry. In Concepts in Chemistry - a Contemporary Challenge; Rouvray, D. H., Ed.; Research Studies Press: Taunton, 1997; pp 353-381.
-
(1997)
Concepts in Chemistry - A Contemporary Challenge
, pp. 353-381
-
-
Bonchev, D.1
Seitz, W.A.2
-
10
-
-
0002398590
-
Novel Indices for the Topological Complexity of Molecules
-
(d) Bonchev, D. Novel Indices for the Topological Complexity of Molecules. SAR QSAR Environm. Res. 1997, 7, 23-43.
-
(1997)
SAR QSAR Environm. Res.
, vol.7
, pp. 23-43
-
-
Bonchev, D.1
-
11
-
-
0001822434
-
Overall Connectivity and Topological Complexity: A New Tool for QSPR/QSAR
-
Devillers, J., Balaban, A. T., Eds.; Gordon & Breach: Langhorne, PA
-
(e) Bonchev, D. Overall Connectivity and Topological Complexity: A New Tool for QSPR/QSAR. In Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon & Breach: Langhorne, PA, 1999; pp 361-401.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
, pp. 361-401
-
-
Bonchev, D.1
-
12
-
-
0031524231
-
On Molecular Branching
-
(a) Randić, M. On Molecular Branching. Acta Chim. Slov. 1997, 44, 57-77.
-
(1997)
Acta Chim. Slov.
, vol.44
, pp. 57-77
-
-
Randić, M.1
-
13
-
-
85037515934
-
On the Concept of Molecular Complexity
-
in press
-
(b) Randić, M. On the Concept of Molecular Complexity. Croat. Chem. Acta., in press.
-
Croat. Chem. Acta
-
-
Randić, M.1
-
14
-
-
8644280181
-
On Characterization of Molecular Branching
-
Randić, M. On 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
-
15
-
-
0343071989
-
Information Theory, Distance Matrix, and Molecular Branching
-
(a) Bonchev, D. Trinajstić, N. Information Theory, Distance Matrix, and Molecular Branching. J. Chem. Phys. 1977, 67, 4517-4533.
-
(1977)
J. Chem. Phys.
, vol.67
, pp. 4517-4533
-
-
Bonchev, D.1
Trinajstić, N.2
-
16
-
-
0000273659
-
Topological Order in Molecules. 1. Molecular Branching Revisited
-
(b) Bonchev, D. Topological Order in Molecules. 1. Molecular Branching Revisited. J. Mol. Struct.: THEOCHEM 1995, 336, 137-156.
-
(1995)
J. Mol. Struct.: THEOCHEM
, vol.336
, pp. 137-156
-
-
Bonchev, D.1
-
17
-
-
84987142269
-
Topological Characterization of Cyclic Structures
-
(a) Bonchev, D.; Mekenyan, O.; Trinajstić, N. Topological Characterization of Cyclic Structures. Int. J. Quantum Chem. 1980, 17, 845-893.
-
(1980)
Int. J. Quantum Chem.
, vol.17
, pp. 845-893
-
-
Bonchev, D.1
Mekenyan, O.2
Trinajstić, N.3
-
18
-
-
84984062485
-
Algebraic Characterization of Bridged Polycyclic Compounds
-
(b) Mekenyan, O.; Bonchev, D.; Trinajstić, N. Algebraic Characterization of Bridged Polycyclic Compounds. Int. J. Quantum Chem. 1981, 19, 929-955.
-
(1981)
Int. J. Quantum Chem.
, vol.19
, pp. 929-955
-
-
Mekenyan, O.1
Bonchev, D.2
Trinajstić, N.3
-
19
-
-
0000520634
-
Structural Complexity and Molecular Properties of Cyclic Molecules with Acyclic Branches
-
(c) Mekenyan, O.; Bonchev, D.; Trinajstić, N. Structural Complexity and Molecular Properties of Cyclic Molecules with Acyclic Branches. Croat. Chem. Acta 1983, 56, 237-261.
-
(1983)
Croat. Chem. Acta
, vol.56
, pp. 237-261
-
-
Mekenyan, O.1
Bonchev, D.2
Trinajstić, N.3
-
20
-
-
84987102119
-
Molecular Cyclicity and Centricity of Polycyclic Graphs. I. Cyclicity Based on Resistance Distances or Reciprocal Distances
-
(d) Bonchev, D.; Balaban, A. T.; Liu, X.; Klein, D. J. Molecular Cyclicity and Centricity of Polycyclic Graphs. I. Cyclicity Based on Resistance Distances or Reciprocal Distances. Int. J. Quantum Chem. 1994, 50, 1-20.
-
(1994)
Int. J. Quantum Chem.
, vol.50
, pp. 1-20
-
-
Bonchev, D.1
Balaban, A.T.2
Liu, X.3
Klein, D.J.4
-
21
-
-
0023980692
-
Branching in Graphs and Molecules
-
Bertz, S. H. Branching in Graphs and Molecules. Discr. Appl. Math. 1988, 19, 65-83.
-
(1988)
Discr. Appl. Math.
, vol.19
, pp. 65-83
-
-
Bertz, S.H.1
-
22
-
-
0000172629
-
On Characterization of Cyclic Structures
-
Randić, M. On Characterization of Cyclic Structures. J. Chem. Inf. Comput. Sci. 1997, 37, 1063-1071.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 1063-1071
-
-
Randić, M.1
-
23
-
-
0001527783
-
Note on Branching
-
Cvetković, D. M.; Gutman, I. Note on Branching. Croat. Chem. Acta 1977, 49, 115-121. See also: Lovasz, L.; Pelikan, J. On the Eigenvalues of Trees. Period. Math. Hung. 1973, 3, 175-182.
-
(1977)
Croat. Chem. Acta
, vol.49
, pp. 115-121
-
-
Cvetković, D.M.1
Gutman, I.2
-
24
-
-
33745880205
-
On the Eigenvalues of Trees
-
Cvetković, D. M.; Gutman, I. Note on Branching. Croat. Chem. Acta 1977, 49, 115-121. See also: Lovasz, L.; Pelikan, J. On the Eigenvalues of Trees. Period. Math. Hung. 1973, 3, 175-182.
-
(1973)
Period. Math. Hung.
, vol.3
, pp. 175-182
-
-
Lovasz, L.1
Pelikan, J.2
-
25
-
-
0018296978
-
Search for All Self-Avoiding Paths for Molecular Graphs
-
Randić, M.; Brissey, G. M.; Spencer, R. B.; Wilkins, C. L. Search for All Self-Avoiding Paths for Molecular Graphs. Comput. Chem. 1979, 3, 5-13.
-
(1979)
Comput. Chem.
, vol.3
, pp. 5-13
-
-
Randić, M.1
Brissey, G.M.2
Spencer, R.B.3
Wilkins, C.L.4
-
26
-
-
0011561063
-
Counting the Spanning Trees of a Labelled Molecular Graph
-
Gutman, I.; Mallion, R. B.; Essam, J. W. Counting the Spanning Trees of a Labelled Molecular Graph. Mol. Phys. 1983, 50, 859-877.
-
(1983)
Mol. Phys.
, vol.50
, pp. 859-877
-
-
Gutman, I.1
Mallion, R.B.2
Essam, J.W.3
-
27
-
-
0012476774
-
Complexity of Some Interesting (Chemical) Graphs
-
Nikolić, S.; Trinajstić, N.; Jurić, A.; Mihalić, Z.; Krilov, G. Complexity of Some Interesting (Chemical) Graphs. Croat. Chem. Acta 1996, 69, 883-897.
-
(1996)
Croat. Chem. Acta
, vol.69
, pp. 883-897
-
-
Nikolić, S.1
Trinajstić, N.2
Jurić, A.3
Mihalić, Z.4
Krilov, G.5
-
28
-
-
25044449088
-
-
Habilitation Thesis (in German), Universität Freiburg
-
Rücker, C. Habilitation Thesis (in German), Universität Freiburg, 1991. A few κ values are as follows: cyclohexane 0.167, cyclopentane 0.200, cyclobutane 0.250, cyclopropane 0.333, bicyclo[1.1.1]pentane 0.400, bicyclo[1.1.0]butane 0.500, perhydrofullerene[60] 0.517, dodecahedrane 0.550, quadricyclane 0.571, hexaprismane 0.583, [1.1.1]propellane 0.600, cubane, cuneane, and octabisvalene 0.625 each, prismane 0.667, tetrahedrane 0.750.
-
(1991)
-
-
Rücker, C.1
-
29
-
-
0001239798
-
Computer Perception of Constitutional (Topological) Symmetry: TOPSYM, a Fast Algorithm for Partitioning Atoms and Pairwise Relations among Atoms into Equivalence Classes
-
(a) Rücker, G.; Rücker, C. Computer Perception of Constitutional (Topological) Symmetry: TOPSYM, a Fast Algorithm for Partitioning Atoms and Pairwise Relations among Atoms into Equivalence Classes. J. Chem. Inf. Comput. Sci. 1990, 30, 187-191.
-
(1990)
J. Chem. Inf. Comput. Sci.
, vol.30
, pp. 187-191
-
-
Rücker, G.1
Rücker, C.2
-
30
-
-
0026112345
-
On Using the Adjacency Matrix Power Method for Perception of Symmetry and for Isomorphism Testing of Highly Intricate Graphs
-
(b) Rücker, G.; Rücker, C. On Using the Adjacency Matrix Power Method for Perception of Symmetry and for Isomorphism Testing of Highly Intricate Graphs. J. Chem. Inf. Comput. Sci. 1991, 31, 123-126.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 123-126
-
-
Rücker, G.1
Rücker, C.2
-
31
-
-
0001303824
-
Isocodal and Isospectral Points, Edges, and Pairs in Graphs and How to Cope with Them in Computerized Symmetry Recognition
-
(c) Rücker, G.; Rücker, C. Isocodal and Isospectral Points, Edges, and Pairs in Graphs and How to Cope with Them in Computerized Symmetry Recognition. J. Chem. Inf. Comput. Sci. 1991, 31, 422-427.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 422-427
-
-
Rücker, G.1
Rücker, C.2
-
32
-
-
0027658970
-
Counts of All Walks as Atomic and Molecular Descriptors
-
Rücker, G.; Rücker, C. Counts of All Walks as Atomic and Molecular Descriptors. J. Chem. inf. Comput. Sci. 1993, 33, 683-695.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 683-695
-
-
Rücker, G.1
Rücker, C.2
-
33
-
-
0041037845
-
On Topological Indices, Boiling Points, and Cycloalkanes
-
Rücker, G.; Rücker, C. On Topological Indices, Boiling Points, and Cycloalkanes. J. Chem. Inf. Comput. Sci. 1999, 39, 788-802.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 788-802
-
-
Rücker, G.1
Rücker, C.2
-
34
-
-
0022601429
-
Similarity of Graphs and Molecules
-
Pierce, T. H., Hohne, B. A., Eds.; American Chemical Society: Washington, DC
-
Bertz, S. H.; Herndon, W. C. Similarity of Graphs and Molecules. In Artificial Intelligence Applications in Chemistry; Pierce, T. H., Hohne, B. A., Eds.; American Chemical Society: Washington, DC, 1986; pp 169-175.
-
(1986)
Artificial Intelligence Applications in Chemistry
, pp. 169-175
-
-
Bertz, S.H.1
Herndon, W.C.2
-
35
-
-
0003005323
-
Exhaustive Enumeration of Molecular Substructures
-
Bone, R. G. A.; Villar, H. O. Exhaustive Enumeration of Molecular Substructures. J. Comput. Chem. 1997, 18, 86-107.
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 86-107
-
-
Bone, R.G.A.1
Villar, H.O.2
-
36
-
-
0003082365
-
Augmented Valence - Novel Graph Theoretical Index with an Apparent Interpretation
-
in press
-
Randić, M. Augmented Valence - Novel Graph Theoretical Index with an Apparent Interpretation. Int. J. Quantum Chem., in press.
-
Int. J. Quantum Chem.
-
-
Randić, M.1
-
38
-
-
0003780715
-
-
Addison-Wesley: Reading, MA, Chapter 13
-
(a) Harary, F. Graph Theory; Addison-Wesley: Reading, MA, 1969; Chapter 13.
-
(1969)
Graph Theory
-
-
Harary, F.1
-
40
-
-
85037503148
-
-
note
-
The Cayley-Hamilton theorem states that the higher powers of A, starting from A", are linear combinations of lower powers and as such do not contribute new information.
-
-
-
-
42
-
-
0028428113
-
Mathematical Relation between Extended Connectivity and Eigenvector Coefficients
-
Rücker, C.; Rücker, G. Mathematical Relation between Extended Connectivity and Eigenvector Coefficients. J. Chem. Inf. Comput. Sci. 1994, 34, 534-538.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 534-538
-
-
Rücker, C.1
Rücker, G.2
-
43
-
-
0043143008
-
Algebraic Combinatorics in Mathematical Chemistry. Methods and Algorithms. I. Permutation Groups and Coherent (Cellular) Algebras
-
Technical University of Munich
-
Klin, M.; Rücker, C.; Rücker, G.; Tinhofer, G. Algebraic Combinatorics in Mathematical Chemistry. Methods and Algorithms. I. Permutation Groups and Coherent (Cellular) Algebras. Technical Report, Technical University of Munich, 1995.
-
(1995)
Technical Report
-
-
Klin, M.1
Rücker, C.2
Rücker, G.3
Tinhofer, G.4
-
44
-
-
0001238812
-
Discrimination and Ordering of Chemical Structures by the Number of Walks
-
Razinger, M. Discrimination and Ordering of Chemical Structures by the Number of Walks. Theor. Chim. Acta 1986, 70, 365-378.
-
(1986)
Theor. Chim. Acta
, vol.70
, pp. 365-378
-
-
Razinger, M.1
-
45
-
-
85037495310
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note
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We tested the degeneracy of twc in the sample of all possible mono-and bicyclic octanes in order to compare it with that of I(LW). Within this sample of N = 255 structures twc has 236 distinct values, while Razinger reported 245 distinct values of I(LW) in a corresponding (but incomplete) sample of N = 250.
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46
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85037512929
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note
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The number of subgraphs and Bonchev's TC1 and TC similarly have a maximum somewhere along the same sequence.
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