-
1
-
-
8544254107
-
Structural determination of paraffin boiling points
-
Wiener, H. Structural determination of paraffin boiling points. J. Am. Chem. Soc. 1947, 69, 17-20.
-
(1947)
J. Am. Chem. Soc
, vol.69
, pp. 17-20
-
-
Wiener, H.1
-
2
-
-
0000047889
-
Influence of neighbor bonds on additive bond properties in paraffins
-
Platt, J. R. Influence of neighbor bonds on additive bond properties in paraffins. J. Chem. Phys. 1947, 15, 419-420.
-
(1947)
J. Chem. Phys
, vol.15
, pp. 419-420
-
-
Platt, J.R.1
-
3
-
-
37049055232
-
Nonrandom polycondensation: Statistical theory of the substitution effect
-
Gordon, M.; Scantlebury, G. R. Nonrandom polycondensation: Statistical theory of the substitution effect. Trans. Faraday Soc. 1964, 60, 604-621.
-
(1964)
Trans. Faraday Soc
, vol.60
, pp. 604-621
-
-
Gordon, M.1
Scantlebury, G.R.2
-
4
-
-
0001219776
-
A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons
-
Hosoya, H. A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332-2339.
-
(1971)
Bull. Chem. Soc. Jpn
, vol.44
, pp. 2332-2339
-
-
Hosoya, H.1
-
5
-
-
36749120371
-
Graph theory and molecular orbitals. XII. Acyclic polyenes
-
Gutman, I.; Ruščić, B.; Trinajstić, N.; Wilcox, C. F. Graph theory and molecular orbitals. XII. Acyclic polyenes. J. Chem. Phys. 1975, 62, 3399-3409.
-
(1975)
J. Chem. Phys
, vol.62
, pp. 3399-3409
-
-
Gutman, I.1
Ruščić, B.2
Trinajstić, N.3
Wilcox, C.F.4
-
6
-
-
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
-
7
-
-
0016771380
-
Molecular connectivity. Part 1. Relationship to nonspecific local anesthesia
-
Kier, L. B.; Hall, L. H.; Murray, W. J.; Randić, M. Molecular connectivity. Part 1. Relationship to nonspecific local anesthesia. J. Pharm. Sci. 1975, 64, 1971-1974.
-
(1975)
J. Pharm. Sci
, vol.64
, pp. 1971-1974
-
-
Kier, L.B.1
Hall, L.H.2
Murray, W.J.3
Randić, M.4
-
8
-
-
37049117077
-
Graph theory in chemistry
-
Rouvray, D. H. Graph theory in chemistry. Roy. Inst. Chem. Rev. 1971, 4, 173-195.
-
(1971)
Roy. Inst. Chem. Rev
, vol.4
, pp. 173-195
-
-
Rouvray, D.H.1
-
9
-
-
0001231880
-
-
Rouvray, D. H. Am. Sci. 1973, 61, 729-735.
-
(1973)
Am. Sci
, vol.61
, pp. 729-735
-
-
Rouvray, D.H.1
-
12
-
-
0000972401
-
Chemical graphs. Part 35. Five new topological indices for the branching of tree-like graphs
-
Balaban, A. T. Chemical graphs. Part 35. Five new topological indices for the branching of tree-like graphs. Theor. Chim. Acta 1979, 5, 239-261.
-
(1979)
Theor. Chim. Acta
, vol.5
, pp. 239-261
-
-
Balaban, A.T.1
-
13
-
-
0003391553
-
-
CRC Press: Boca Raton, 1st ed, 2nd ed
-
Trinajstić, N. Chemical Graph Theory; CRC Press: Boca Raton, 1984 (1st ed.); 1992 (2nd ed.).
-
(1984)
Chemical Graph Theory
-
-
Trinajstić, N.1
-
14
-
-
0003490551
-
-
Devillers, J, Balaban, A. T, Eds, Gordon and Breach: The Netherlands
-
Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach: The Netherlands, 1999.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
-
-
-
15
-
-
0343071989
-
Information theory, distance matrix, and molecular branching
-
Bonchev, D.; Trinajstic, 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
Trinajstic, N.2
-
20
-
-
0002029537
-
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, Commun. Math. Comput. Chem. 1979, 7, 3-60.
-
(1979)
MATCH, Commun. Math. Comput. Chem
, vol.7
, pp. 3-60
-
-
Randić, M.1
-
21
-
-
0018985744
-
A procedure for characterization of rings of a molecule
-
Randić, M.; Wilkins, C. L. A procedure for characterization of rings of a molecule. J. Chem. Inf. Comput. Sci. 1980, 20, 36-46.
-
(1980)
J. Chem. Inf. Comput. Sci
, vol.20
, pp. 36-46
-
-
Randić, M.1
Wilkins, C.L.2
-
22
-
-
0035353644
-
Novel shape descriptors for molecular graphs
-
Randić, M. Novel shape descriptors for molecular graphs. J. Chem. Inf. Comput. Sci. 2001, 41, 607-613.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 607-613
-
-
Randić, M.1
-
23
-
-
0019172720
-
Use of self-avoiding paths for characterization of graphs with multiple bonds
-
Randić, M.; Brissey, G. M.; Spencer, R. B.; Wilkins, C. L. Use of self-avoiding paths for characterization of graphs with multiple bonds. Comput. Chem. 1980, 4, 27-43.
-
(1980)
Comput. Chem
, vol.4
, pp. 27-43
-
-
Randić, M.1
Brissey, G.M.2
Spencer, R.B.3
Wilkins, C.L.4
-
24
-
-
34250900624
-
-
Jurs, P. C. Computer Software Applications in Chemistry; Wiley: New York, 1986
-
Jurs, P. C. Computer Software Applications in Chemistry; Wiley: New York, 1986.
-
-
-
-
25
-
-
27344459398
-
Virtual computational chemistry laboratory - design and description
-
E-Dragon Software
-
E-Dragon Software: Tetko, I. V.; Gasteiger, J.; Todeschini, R.; Mauri, A.; Livingstone, D.; Ertl, P.; Palyulin, V. A.; Radchenko, E. V.; Zefirov, N. S.; Makarenko, A. S.; Tanchuk, V. Y.; Prokopenko, V. V. Virtual computational chemistry laboratory - design and description. J. Comput.- Aided Mol. Des. 2005, 19, 453-463.
-
(2005)
J. Comput.- Aided Mol. Des
, vol.19
, pp. 453-463
-
-
Tetko, I.V.1
Gasteiger, J.2
Todeschini, R.3
Mauri, A.4
Livingstone, D.5
Ertl, P.6
Palyulin, V.A.7
Radchenko, E.V.8
Zefirov, N.S.9
Makarenko, A.S.10
Tanchuk, V.Y.11
Prokopenko, V.V.12
-
26
-
-
34250851964
-
On the role of mathematical chemistry in QSAR
-
in press
-
Randić, M. On the role of mathematical chemistry in QSAR. SAR QSAR Environ. Res. 2006, in press.
-
(2006)
SAR QSAR Environ. Res
-
-
Randić, M.1
-
27
-
-
0002029537
-
Characterization of atoms, molecules and classes of molecules based on paths enumerations
-
Randić, M. Characterization of atoms, molecules and classes of molecules based on paths enumerations. MATCH, Commun. Math. Comput. Chem. 1979, 7, 5-64.
-
(1979)
MATCH, Commun. Math. Comput. Chem
, vol.7
, pp. 5-64
-
-
Randić, M.1
-
28
-
-
0039104132
-
On isomeric variations in decanes
-
Randié, M. On isomeric variations in decanes. MATCH, Commun. Math. Comput. Chem. 1982, 13, 271-290.
-
(1982)
MATCH, Commun. Math. Comput. Chem
, vol.13
, pp. 271-290
-
-
Randié, M.1
-
29
-
-
0001267628
-
Linear combinations of path numbers as molecular descriptors
-
Randić, M. Linear combinations of path numbers as molecular descriptors. New J. Chem. 1997, 21, 945-951.
-
(1997)
New J. Chem
, vol.21
, pp. 945-951
-
-
Randić, M.1
-
30
-
-
0001186084
-
Overall connectivities/topological complexities: A new powerful tool for QSAR/QSPR
-
Bonchev, D. Overall connectivities/topological complexities: a new powerful tool for QSAR/QSPR. J. Chem. Inf. Comput. Sci. 2000, 40, 934-941.
-
(2000)
J. Chem. Inf. Comput. Sci
, vol.40
, pp. 934-941
-
-
Bonchev, D.1
-
31
-
-
0035353654
-
The overall Wiener index - a new tool for characterization of molecular topology
-
Bonchev, D. The overall Wiener index - a new tool for characterization of molecular topology. J. Chem. Inf. Comput. Sci. 2001, 41, 582-592.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 582-592
-
-
Bonchev, D.1
-
32
-
-
9644276263
-
On the Harary index for the characterization of chemical graphs
-
(a) Plavsić, D.; Nikolić, S.; Trinajstić, N.; Mihalié, Z. On the Harary index for the characterization of chemical graphs. J. Math. Chem. 1993, 12, 235-250.
-
(1993)
J. Math. Chem
, vol.12
, pp. 235-250
-
-
Plavsić, D.1
Nikolić, S.2
Trinajstić, N.3
Mihalié, Z.4
-
33
-
-
22544476470
-
A graph-theoretical approach to structure-property relationships
-
Mihalić, Z.; Trinajstić, N. A graph-theoretical approach to structure-property relationships. J. Chem. Educ. 1992, 69, 701-712.
-
(1992)
J. Chem. Educ
, vol.69
, pp. 701-712
-
-
Mihalić, Z.1
Trinajstić, N.2
-
34
-
-
0041834164
-
Design of topological indices. Part 4. Reciprocal distance matrix, related local vertex invariants and topological indices
-
(b) Ivanciuc, O.; Balaban, T.-S.; Balaban, A. T. Design of topological indices. Part 4. Reciprocal distance matrix, related local vertex invariants and topological indices. J. Math. Chem. 1993, 12. 309-318.
-
(1993)
J. Math. Chem
, vol.12
, pp. 309-318
-
-
Ivanciuc, O.1
Balaban, T.-S.2
Balaban, A.T.3
-
35
-
-
0028400054
-
Local versus global (i.e. atomic versus molecular) numerical modeling of molecular graphs
-
Balaban, A. T. Local versus global (i.e. atomic versus molecular) numerical modeling of molecular graphs. J. Chem. Inf. Comput. Sci. 1994, 34, 398-402.
-
(1994)
J. Chem. Inf. Comput. Sci
, vol.34
, pp. 398-402
-
-
Balaban, A.T.1
-
36
-
-
84987102119
-
Molecular cyclicity and centricity of polycyclic graphs. I. Cyclicity based on resistance distances or reciprocal distances
-
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
-
37
-
-
0000645097
-
Generalization of topological indices
-
(c) Estrada, E. Generalization of topological indices. Chem. Phys. Lett. 2001, 336, 248-252.
-
(2001)
Chem. Phys. Lett
, vol.336
, pp. 248-252
-
-
Estrada, E.1
-
38
-
-
3042789271
-
A comparison between various topological indices, particularly index J and Wiener's index W
-
Rouvray, D. H, King, R. B, Eds, Horwood Publishing Ltd, Chichester
-
Balaban, A. T. A comparison between various topological indices, particularly index J and Wiener's index W. In Topology in Chemistry: Discrete Mathematics of Molecules; Rouvray, D. H., King, R. B., Eds.; Horwood Publishing Ltd.: Chichester, 2002; pp 89-112.
-
(2002)
Topology in Chemistry: Discrete Mathematics of Molecules
, pp. 89-112
-
-
Balaban, A.T.1
-
39
-
-
0036348031
-
Alkane ordering as a criterion for similarity between topological indices: Index J as a "sharpened Wiener index
-
Balaban, A. T.; Mills, D.; Basak, S. C. Alkane ordering as a criterion for similarity between topological indices: index J as a "sharpened Wiener index". MATCH Commun. Math. Comput. Chem. 2002, 45, 5-26.
-
(2002)
MATCH Commun. Math. Comput. Chem
, vol.45
, pp. 5-26
-
-
Balaban, A.T.1
Mills, D.2
Basak, S.C.3
-
40
-
-
9444296174
-
Highly discriminating distance-based topological index
-
Balaban, A. T. Highly discriminating distance-based topological index. Chem. Phys. Lett. 1982, 80, 399-404.
-
(1982)
Chem. Phys. Lett
, vol.80
, pp. 399-404
-
-
Balaban, A.T.1
-
41
-
-
84961488478
-
Topological indices based on topological distances in molecular graphs
-
Balaban, A. T. Topological indices based on topological distances in molecular graphs. Pure Appl. Chem. 1983, 55, 199-206.
-
(1983)
Pure Appl. Chem
, vol.55
, pp. 199-206
-
-
Balaban, A.T.1
-
42
-
-
34250871906
-
-
Balaban, A. T. Chemical graphs. 48. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties. MATCH Commun. Math. Comput. Chem. 1986, 21, 115-122.
-
Balaban, A. T. Chemical graphs. 48. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties. MATCH Commun. Math. Comput. Chem. 1986, 21, 115-122.
-
-
-
-
43
-
-
0000355451
-
Design of topological indices. Part 10. Parameters based on electronegativity and covalent radius for the computation of molecular graph descriptors for heteroatom-containing molecules
-
Ivanciuc, O.; Ivanciuc, T.; Balaban, A. T. Design of topological indices. Part 10. Parameters based on electronegativity and covalent radius for the computation of molecular graph descriptors for heteroatom-containing molecules. J. Chem. Inf. Comput. Sci. 1998, 38, 395-401.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 395-401
-
-
Ivanciuc, O.1
Ivanciuc, T.2
Balaban, A.T.3
-
44
-
-
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
-
45
-
-
0002646624
-
The complementary distance matrix, a new molecular graph descriptor
-
Ivanciuc, O.; Ivanciuc, T.; Balaban, A. T. The complementary distance matrix, a new molecular graph descriptor. Acta Chem. Hung., Models Chem. 2000, 137, 57-82.
-
(2000)
Acta Chem. Hung., Models Chem
, vol.137
, pp. 57-82
-
-
Ivanciuc, O.1
Ivanciuc, T.2
Balaban, A.T.3
-
46
-
-
0011998183
-
Evaluation in quantitative structure-property relationship models of structural descriptors derived from information-theory operators
-
Ivanciuc, O.; Ivanciuc, T.; Cabrol-Bass, D.; Balaban, A. T. Evaluation in quantitative structure-property relationship models of structural descriptors derived from information-theory operators. J. Chem. Inf. Comput. Sci. 2000, 40, 631-643.
-
(2000)
J. Chem. Inf. Comput. Sci
, vol.40
, pp. 631-643
-
-
Ivanciuc, O.1
Ivanciuc, T.2
Cabrol-Bass, D.3
Balaban, A.T.4
-
47
-
-
33847029884
-
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
-
48
-
-
33747778421
-
Complexity of chemical graphs in terms of size, branching, and cyclicity
-
Balaban, A. T.; Mills, D.; Kodali, V.; Basak, S. C. Complexity of chemical graphs in terms of size, branching, and cyclicity. SAR QSAR Environ. Res. 2006, 17, 429-450.
-
(2006)
SAR QSAR Environ. Res
, vol.17
, pp. 429-450
-
-
Balaban, A.T.1
Mills, D.2
Kodali, V.3
Basak, S.C.4
-
49
-
-
0001599461
-
Chemical Graphs. 36. Correlations between octane numbers and topological indices of alkanes
-
Balaban, A. T.; Motoc, I. Chemical Graphs. 36. Correlations between octane numbers and topological indices of alkanes. MATCH Commun. Math. Comput. Chem. 1979, 5, 197-218.
-
(1979)
MATCH Commun. Math. Comput. Chem
, vol.5
, pp. 197-218
-
-
Balaban, A.T.1
Motoc, I.2
-
50
-
-
0002662004
-
Structure-property analysis of octane numbers for hydrocarbons (alkanes, cycloalkanes, alkenes)
-
Balaban, A. T.; Kier, L. B.; Joshi, N. Structure-property analysis of octane numbers for hydrocarbons (alkanes, cycloalkanes, alkenes). MATCH Commun. Math. Comput. Chem. 1992, 28, 13-27.
-
(1992)
MATCH Commun. Math. Comput. Chem
, vol.28
, pp. 13-27
-
-
Balaban, A.T.1
Kier, L.B.2
Joshi, N.3
|