-
3
-
-
0002238943
-
Isospectral graphs and molecules
-
W.C. Herndon, M.L. Ellzey, Isospectral graphs and molecules, Tetrahedron (1975) 99-106; Procedures for obtaining graphtheoretical resonance energies, J. Chem. Inf. Comput. Sci. 19 (1979) 260-264.
-
(1975)
Tetrahedron
, pp. 99-106
-
-
Herndon, W.C.1
Ellzey, M.L.2
-
4
-
-
0018674351
-
Procedures for obtaining graphtheoretical resonance energies
-
W.C. Herndon, M.L. Ellzey, Isospectral graphs and molecules, Tetrahedron (1975) 99-106; Procedures for obtaining graphtheoretical resonance energies, J. Chem. Inf. Comput. Sci. 19 (1979) 260-264.
-
(1979)
J. Chem. Inf. Comput. Sci.
, vol.19
, pp. 260-264
-
-
-
6
-
-
0010037136
-
An example molecular orbital calculation using the sachs graph method
-
J.R. Dias, An example molecular orbital calculation using the Sachs graph method, J. Chem. Educ. 69 (1992) 695-700.
-
(1992)
J. Chem. Educ.
, vol.69
, pp. 695-700
-
-
Dias, J.R.1
-
8
-
-
31544461472
-
Hückel molecular orbital resonance energies. The question of the structure
-
(a) L.J. Schaad, A. Hess, Jr., Hückel molecular orbital resonance energies. The question of the structure, J. Am. Chem. Soc. 94 (1972) 3068-3074.
-
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 3068-3074
-
-
Schaad, L.J.1
Hess A., Jr.2
-
12
-
-
33751392179
-
Similarity based on extended basis descriptors
-
(c) M. Randić, Similarity based on extended basis descriptors, J. Chem. Inf. Comput. Sci. 32 (1992) 686-692.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 686-692
-
-
Randić, M.1
-
14
-
-
21844523502
-
Similarity and dissimilarity in posets
-
(e) D.J. Klein, Similarity and dissimilarity in posets, J. Math. Chem. 18 (1995) 321-348.
-
(1995)
J. Math. Chem.
, vol.18
, pp. 321-348
-
-
Klein, D.J.1
-
16
-
-
0003439575
-
-
Plenum, London
-
(a) I. Hargittai, M. Hargittai, Symmetry Through the Eyes of a Chemist, 2nd edn, Plenum, London, 1995.
-
(1995)
Symmetry Through the Eyes of a Chemist, 2nd Edn
-
-
Hargittai, I.1
Hargittai, M.2
-
18
-
-
0000157438
-
Spectral differences between "isospectral" molecules
-
E. Heilbronner, T.B. Jones, Spectral differences between "isospectral" molecules, J. Am. Chem. Soc. 100 (1978) 6506-6507.
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 6506-6507
-
-
Heilbronner, E.1
Jones, T.B.2
-
19
-
-
0030567448
-
Almost-isospectral conjugated polyene molecules
-
J.R. Dias, Almost-isospectral conjugated polyene molecules, Chem. Phys. Lett. 253 (1996) 305-312.
-
(1996)
Chem. Phys. Lett.
, vol.253
, pp. 305-312
-
-
Dias, J.R.1
-
20
-
-
0028679732
-
Integration of graph theory and quantum chemistry for structure-activity relationships
-
(a) K. Balasubramanian, Integration of graph theory and quantum chemistry for structure-activity relationships, SAR QSAR Environ. Res. 2 (1994) 59-77; Applications of combinatorics and graph theory to spectroscopy and quantum chemistry, Chem. Rev. 85 (1985) 599-618.
-
(1994)
SAR QSAR Environ. Res.
, vol.2
, pp. 59-77
-
-
Balasubramanian, K.1
-
21
-
-
0000134810
-
Applications of combinatorics and graph theory to spectroscopy and quantum chemistry
-
(a) K. Balasubramanian, Integration of graph theory and quantum chemistry for structure-activity relationships, SAR QSAR Environ. Res. 2 (1994) 59-77; Applications of combinatorics and graph theory to spectroscopy and quantum chemistry, Chem. Rev. 85 (1985) 599-618.
-
(1985)
Chem. Rev.
, vol.85
, pp. 599-618
-
-
-
23
-
-
0002225001
-
In search of structural invariants
-
M. Randić, In search of structural invariants, J. Math. Chem. 9 (1992) 97-146.
-
(1992)
J. Math. Chem.
, vol.9
, pp. 97-146
-
-
Randić, M.1
-
25
-
-
0001348660
-
Graphical method for factorizing secular determinants of hückel molecular orbital theory
-
B.J. McClelland, Graphical method for factorizing secular determinants of Hückel molecular orbital theory, J. Chem. Soc., Faraday Trans. 2, 70 (1974) 1453-1456; Eigenvalues of the topological matrix, J. Chem. Soc., Faraday Trans. 2, 78 (1982) 911-916; On the graphical factorization of Hückel characteristic equations, Mol. Phys. 45 (1982) 189-190.
-
(1974)
J. Chem. Soc., Faraday Trans. 2
, vol.70
, pp. 1453-1456
-
-
McClelland, B.J.1
-
26
-
-
3342976666
-
Eigenvalues of the topological matrix
-
B.J. McClelland, Graphical method for factorizing secular determinants of Hückel molecular orbital theory, J. Chem. Soc., Faraday Trans. 2, 70 (1974) 1453-1456; Eigenvalues of the topological matrix, J. Chem. Soc., Faraday Trans. 2, 78 (1982) 911-916; On the graphical factorization of Hückel characteristic equations, Mol. Phys. 45 (1982) 189-190.
-
(1982)
J. Chem. Soc., Faraday Trans. 2
, vol.78
, pp. 911-916
-
-
-
27
-
-
61349112803
-
On the graphical factorization of hückel characteristic equations
-
B.J. McClelland, Graphical method for factorizing secular determinants of Hückel molecular orbital theory, J. Chem. Soc., Faraday Trans. 2, 70 (1974) 1453-1456; Eigenvalues of the topological matrix, J. Chem. Soc., Faraday Trans. 2, 78 (1982) 911-916; On the graphical factorization of Hückel characteristic equations, Mol. Phys. 45 (1982) 189-190.
-
(1982)
Mol. Phys.
, vol.45
, pp. 189-190
-
-
-
28
-
-
58149200079
-
Structural origin of specific eigenvalues in chemical graphs of planar molecules
-
J.R. Dias, Structural origin of specific eigenvalues in chemical graphs of planar molecules, Mol. Phys. 85 (1995) 1043-1060.
-
(1995)
Mol. Phys.
, vol.85
, pp. 1043-1060
-
-
Dias, J.R.1
-
29
-
-
0007186257
-
Properties and relationships of right-hand mirror-plane fragments and their eigenvectors, the concept of complementarity of molecular graphs
-
J.R. Dias, Properties and relationships of right-hand mirror-plane fragments and their eigenvectors, the concept of complementarity of molecular graphs. Mol. Phys. 88 (1996) 407-417.
-
(1996)
Mol. Phys.
, vol.88
, pp. 407-417
-
-
Dias, J.R.1
-
30
-
-
0000033992
-
A critique of frontier orbital theory
-
M.J.S. Dewar, A critique of frontier orbital theory, J. Mol. Struct. (Theochem) 200 (1989) 301-323.
-
(1989)
J. Mol. Struct. (Theochem)
, vol.200
, pp. 301-323
-
-
Dewar, M.J.S.1
-
31
-
-
0000668623
-
The bond orders of some conjugated hydrocarbon molecules
-
G.G. Hall, The bond orders of some conjugated hydrocarbon molecules, Trans. Faraday Soc. 53 (1957) 573-581; Eigenvalues of molecular graphs, Bull. Inst. Math. Appl. 17 (1981) 70-72; Eigenvalue distributions in alternant hydrocarbons, J. Math. Chem. 13 (1993) 191-203.
-
(1957)
Trans. Faraday Soc.
, vol.53
, pp. 573-581
-
-
Hall, G.G.1
-
32
-
-
0000668623
-
Eigenvalues of molecular graphs
-
G.G. Hall, The bond orders of some conjugated hydrocarbon molecules, Trans. Faraday Soc. 53 (1957) 573-581; Eigenvalues of molecular graphs, Bull. Inst. Math. Appl. 17 (1981) 70-72; Eigenvalue distributions in alternant hydrocarbons, J. Math. Chem. 13 (1993) 191-203.
-
(1981)
Bull. Inst. Math. Appl.
, vol.17
, pp. 70-72
-
-
-
33
-
-
0039145933
-
Eigenvalue distributions in alternant hydrocarbons
-
G.G. Hall, The bond orders of some conjugated hydrocarbon molecules, Trans. Faraday Soc. 53 (1957) 573-581; Eigenvalues of molecular graphs, Bull. Inst. Math. Appl. 17 (1981) 70-72; Eigenvalue distributions in alternant hydrocarbons, J. Math. Chem. 13 (1993) 191-203.
-
(1993)
J. Math. Chem.
, vol.13
, pp. 191-203
-
-
-
34
-
-
30244572046
-
-
Elsevier, Amsterdam, New York
-
J.R. Dias, Handbook of Polycyclic Hydrocarbons, Part B, Elsevier, Amsterdam, New York, 1988.
-
(1988)
Handbook of Polycyclic Hydrocarbons
, Issue.PART B
-
-
Dias, J.R.1
-
36
-
-
0001684851
-
Electrocyclization and cyclooligomerization reactions of 2,7-dimethyl-2,3,5,6-octatetraene with Ni(0) and Ni(II) complexes
-
D.J. Pasto, N.-Z. Huang, Electrocyclization and cyclooligomerization reactions of 2,7-dimethyl-2,3,5,6-octatetraene with Ni(0) and Ni(II) complexes, J. Org. Chem. 50 (1985) 4465-4467.
-
(1985)
J. Org. Chem.
, vol.50
, pp. 4465-4467
-
-
Pasto, D.J.1
Huang, N.-Z.2
-
37
-
-
34250115995
-
Generation of the eigenvectors of the topological matrix from graph theory
-
A.J. Kassman, Generation of the eigenvectors of the topological matrix from graph theory, Theor. Chim. Acta 67 (1985) 255-262.
-
(1985)
Theor. Chim. Acta
, vol.67
, pp. 255-262
-
-
Kassman, A.J.1
-
38
-
-
0007181443
-
Two new graph-theoretical methods for generation of eigenvectors of chemical graphs
-
A.K. Mukherjee, K.K. Datta, Two new graph-theoretical methods for generation of eigenvectors of chemical graphs, Proc. Indian Acad. Sci. 101 (1989) 499-517.
-
(1989)
Proc. Indian Acad. Sci.
, vol.101
, pp. 499-517
-
-
Mukherjee, A.K.1
Datta, K.K.2
-
39
-
-
84990666915
-
Pairing theorem of graph eigenvalues, its new proof and a generalization
-
M. Shen, Pairing theorem of graph eigenvalues, its new proof and a generalization, Int. J. Quantum Chem. 37 (1990) 121-123.
-
(1990)
Int. J. Quantum Chem.
, vol.37
, pp. 121-123
-
-
Shen, M.1
-
40
-
-
0001142932
-
Violation of hund's rule in non-kekulé hydrocarbons
-
(a) W.T. Borden, H. Iwamura, J.A. Berson, Violation of Hund's rule in non-Kekulé hydrocarbons, Acc. Chem. Res. 27 (1994) 109-116.
-
(1994)
Acc. Chem. Res.
, vol.27
, pp. 109-116
-
-
Borden, W.T.1
Iwamura, H.2
Berson, J.A.3
-
41
-
-
77956746499
-
High-spin organic molecules and spin alignment in organic molecular assemblies
-
(b) H. Iwamura, High-spin organic molecules and spin alignment in organic molecular assemblies, Adv. Phys. Org. Chem. 26 (1990) 179-253.
-
(1990)
Adv. Phys. Org. Chem.
, vol.26
, pp. 179-253
-
-
Iwamura, H.1
-
43
-
-
11944269111
-
Four-membered ring compounds containing bis(methylene)cyclobutene or tetrakis(methylene)cyclobutane moieties. Benzocyclobutadiene, benzodicyclobutadiene, biphenylene, and related compounds
-
F. Toda, P. Garratt, Four-membered ring compounds containing bis(methylene)cyclobutene or tetrakis(methylene)cyclobutane moieties. Benzocyclobutadiene, benzodicyclobutadiene, biphenylene, and related compounds, Chem. Rev. 92 (1992) 1685-1707.
-
(1992)
Chem. Rev.
, vol.92
, pp. 1685-1707
-
-
Toda, F.1
Garratt, P.2
-
44
-
-
0001462854
-
A graph theoretical approach to conjugation and resonance energies of hydrocarbons
-
M. Randić, A graph theoretical approach to conjugation and resonance energies of hydrocarbons, Tetrahedron 33 (1977) 1905-1920.
-
(1977)
Tetrahedron
, vol.33
, pp. 1905-1920
-
-
Randić, M.1
-
45
-
-
85040284432
-
-
(NSRDS-NBS 71), US Government Printing Office, Washington, DC
-
R.D. Levin, S.G. Lias, Ionization Potential and Appearance Potential Measurements, 1971-1981 (NSRDS-NBS 71), US Government Printing Office, Washington, DC, 1982.
-
(1982)
Ionization Potential and Appearance Potential Measurements, 1971-1981
-
-
Levin, R.D.1
Lias, S.G.2
-
46
-
-
84985516419
-
Octalene-bicyclo[6.2.0] decapentaene conversion mediated by transition-metal complexes
-
(a) D. Kawka, P. Mues, E. Vogel, Octalene-bicyclo[6.2.0] decapentaene conversion mediated by transition-metal complexes, Angew. Chem., Int. Ed. Engl. 22 (1983) 1003-1004.
-
(1983)
Angew. Chem., Int. Ed. Engl.
, vol.22
, pp. 1003-1004
-
-
Kawka, D.1
Mues, P.2
Vogel, E.3
-
47
-
-
0000188953
-
Synthesis of bicyclo[6.2.0] decapentaene
-
(b) M. Oda, H. Oikawa, Synthesis of bicyclo[6.2.0] decapentaene, Tetrahedron Lett. 21 (1980) 107-110.
-
(1980)
Tetrahedron Lett.
, vol.21
, pp. 107-110
-
-
Oda, M.1
Oikawa, H.2
-
48
-
-
0001152070
-
Theoretical determination of molecular structure and conformation. 14. Is bicyclo[6.2.0]decapentaene aromatic or antiaromatic?
-
(a) D. Cremer, T. Schmidt, C.W. Bock, Theoretical determination of molecular structure and conformation. 14. Is bicyclo[6.2.0]decapentaene aromatic or antiaromatic? J. Org. Chem. 50 (1985) 2684-2688.
-
(1985)
J. Org. Chem.
, vol.50
, pp. 2684-2688
-
-
Cremer, D.1
Schmidt, T.2
Bock, C.W.3
-
49
-
-
84961480180
-
Bicyclo[6.2.0]decapentaene
-
(b) N.L. Allinger, Y.H. Yuh, Bicyclo[6.2.0]decapentaene, Pure Appl. Chem. 55 (1983) 191-197.
-
(1983)
Pure Appl. Chem.
, vol.55
, pp. 191-197
-
-
Allinger, N.L.1
Yuh, Y.H.2
-
50
-
-
0141510537
-
Maximum valence structures in nonbenzenoid polycyclic hydrocarbons
-
M. Randić, D. Plavsić, N. Trinajstić, Maximum valence structures in nonbenzenoid polycyclic hydrocarbons, Struct. Chem. 2 (1991) 543-554.34.
-
(1991)
Struct. Chem.
, vol.2
, pp. 543-55434
-
-
Randić, M.1
Plavsić, D.2
Trinajstić, N.3
-
51
-
-
33751259454
-
Topological indices and graph polynomials of some macrocyclic belt-shaped molecules
-
(a) I. Gutman, H. Hosoya, D. Babić, Topological indices and graph polynomials of some macrocyclic belt-shaped molecules, J. Chem. Soc., Faraday Trans. 92 (1996) 625-628.
-
(1996)
J. Chem. Soc., Faraday Trans.
, vol.92
, pp. 625-628
-
-
Gutman, I.1
Hosoya, H.2
Babić, D.3
-
52
-
-
0000906569
-
Is ferromagnetic spin coupling constant within homologous di- and triradicals?
-
(b) S. Li, J. Ma, Y. Jiang, Is ferromagnetic spin coupling constant within homologous di- and triradicals? J. Phys. Chem. 100 (1996) 4775-4780.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 4775-4780
-
-
Li, S.1
Ma, J.2
Jiang, Y.3
-
53
-
-
21144483555
-
On the matching properties of three fence graphs
-
(c) H. Hosoya, F. Harary, On the matching properties of three fence graphs, J. Math. Chem. 12 (1993) 211-218.
-
(1993)
J. Math. Chem.
, vol.12
, pp. 211-218
-
-
Hosoya, H.1
Harary, F.2
-
54
-
-
0040012019
-
Analysis of the π-electronic structure of infinitely large networks
-
(d) G. Ying-Duo, H. Hosoya, Analysis of the π-electronic structure of infinitely large networks, Theor. Chim. Acta 81 (1991) 105-123; J. Mol. Struct. (Theochem) 206 (1990) 153-172.
-
(1991)
Theor. Chim. Acta
, vol.81
, pp. 105-123
-
-
Ying-Duo, G.1
Hosoya, H.2
-
55
-
-
0041199208
-
-
(d) G. Ying-Duo, H. Hosoya, Analysis of the π-electronic structure of infinitely large networks, Theor. Chim. Acta 81 (1991) 105-123; J. Mol. Struct. (Theochem) 206 (1990) 153-172.
-
(1990)
J. Mol. Struct. (Theochem)
, vol.206
, pp. 153-172
-
-
-
56
-
-
4043163338
-
On the classification of polyhex polymers
-
(e) D.J. Klein, W.C. Herndon, M. Randi ć, On the classification of polyhex polymers, New J. Chem. 12 (1988) 71-76.
-
(1988)
New J. Chem.
, vol.12
, pp. 71-76
-
-
Klein, D.J.1
Herndon, W.C.2
Ć, M.R.3
-
57
-
-
4043096866
-
Transfer matrix methods for regular polymer graphs
-
(f) W.A. Seitz, D.J. Klein, A. Graovac, Transfer matrix methods for regular polymer graphs, Stud. Phys. Theor. Chem. 54, (1988) 157-171.
-
(1988)
Stud. Phys. Theor. Chem.
, vol.54
, pp. 157-171
-
-
Seitz, W.A.1
Klein, D.J.2
Graovac, A.3
-
58
-
-
0001158881
-
Molecular ladders constituted of laterally-fused 1,4-cyclohexadiene subunits. Open-chain models of the [n]beltenes
-
(a) R.J. Graham, L.A. Paquette, Molecular ladders constituted of laterally-fused 1,4-cyclohexadiene subunits. Open-chain models of the [n]beltenes, J. Org. Chem. 60 (1995) 5770-5777.
-
(1995)
J. Org. Chem.
, vol.60
, pp. 5770-5777
-
-
Graham, R.J.1
Paquette, L.A.2
-
59
-
-
0000896542
-
Design, synthesis, and characterization of three kinds of cross-conjugated hexacarbenes with high-spin ground states
-
(b) K. Nakamura, N. Matsuda, K. Takahashi, K. Inoue, N. Koga, H. Iwamura, Design, synthesis, and characterization of three kinds of cross-conjugated hexacarbenes with high-spin ground states, J. Am. Chem. Soc. 117 (1995) 5550-5560.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5550-5560
-
-
Nakamura, K.1
Matsuda, N.2
Takahashi, K.3
Inoue, K.4
Koga, N.5
Iwamura, H.6
-
60
-
-
4243542678
-
Organic diradicals and polyradicals, from spin coupling to magnetism?
-
(c) A. Rajca, Organic diradicals and polyradicals, from spin coupling to magnetism? Chem. Rev. 94 (1994) 871-893.
-
(1994)
Chem. Rev.
, vol.94
, pp. 871-893
-
-
Rajca, A.1
-
62
-
-
12044259667
-
Spin control in organic molecules
-
(e) D.A. Dougherty, Spin control in organic molecules, Acc. Chem. Res. 24 (1991) 88-94.
-
(1991)
Acc. Chem. Res.
, vol.24
, pp. 88-94
-
-
Dougherty, D.A.1
-
63
-
-
0010721145
-
Determining select eigenvalues by embedding smaller structures onto larger on
-
J.R. Dias, Determining select eigenvalues by embedding smaller structures onto larger on, MATCH 22 (1987) 257-268.
-
(1987)
MATCH
, vol.22
, pp. 257-268
-
-
Dias, J.R.1
-
65
-
-
0010724254
-
On the characteristic polynomial and other structural invariants
-
J.R. Dias, On the characteristic polynomial and other structural invariants, J. Mol. Struct. (Theochem) 149 (1987) 213-241.
-
(1987)
J. Mol. Struct. (Theochem)
, vol.149
, pp. 213-241
-
-
Dias, J.R.1
-
66
-
-
3743122487
-
O subspectral problem-benzenoid hydrocarbons with common eigenvalues ± 1
-
Y.-S. Jiang, G.-Y. Chen, O subspectral problem-benzenoid hydrocarbons with common eigenvalues ± 1, Theor. Chim. Acta 76 (1990) 437-450.
-
(1990)
Theor. Chim. Acta
, vol.76
, pp. 437-450
-
-
Jiang, Y.-S.1
Chen, G.-Y.2
-
67
-
-
3743071183
-
On embedding; benzenoid hydrocarbons with common eigenvalues ± 1
-
J. Liu, On embedding; benzenoid hydrocarbons with common eigenvalues ± 1, J. Mol. Struct. (Theochem) 337 (1995) 179-188.
-
(1995)
J. Mol. Struct. (Theochem)
, vol.337
, pp. 179-188
-
-
Liu, J.1
|