-
1
-
-
0010762104
-
Quantum mechanical contributions to the benzene problem
-
Hückel E (1931) Quantum mechanical contributions to the benzene problem. Z Phys 70: 204-286.
-
(1931)
Z Phys
, vol.70
, pp. 204-286
-
-
Hückel, E.1
-
2
-
-
34250908648
-
Many-body problems and resonance
-
Heisenberg W (1926) Many-body problems and resonance. Z Phys 38: 411-426.
-
(1926)
Z Phys
, vol.38
, pp. 411-426
-
-
Heisenberg, W.1
-
3
-
-
21144445955
-
Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik
-
Heitler W, London F (1927) Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik. Z Phys 41: 455-472.
-
(1927)
Z Phys
, vol.41
, pp. 455-472
-
-
Heitler, W.1
London, F.2
-
4
-
-
0000964785
-
The molecular orbital theory of chemical valency. XVI. A theory of paired electrons in polyatomic molecules
-
Hurley AC, Lennard-Jones JE, Pople JA (1953) The molecular orbital theory of chemical valency. XVI. A theory of paired electrons in polyatomic molecules. Proc R Soc Lond A 220: 446-455.
-
(1953)
Proc R Soc Lond A
, vol.220
, pp. 446-455
-
-
Hurley, A.C.1
Lennard-Jones, J.E.2
Pople, J.A.3
-
6
-
-
33845375966
-
The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines
-
Yang W, Mortier WJ (1986) The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines. J Am Chem Soc 108: 5708-5711.
-
(1986)
J Am Chem Soc
, vol.108
, pp. 5708-5711
-
-
Yang, W.1
Mortier, W.J.2
-
8
-
-
33846644438
-
What I like about Hückel theory
-
Kutzelnigg W (2007) What I like about Hückel theory. J Comput Chem 28: 25-34.
-
(2007)
J Comput Chem
, vol.28
, pp. 25-34
-
-
Kutzelnigg, W.1
-
9
-
-
84929895634
-
The electronic structure of conjugated system I. General theory
-
Coulson CA, Longuet-Higgins HC (1947) The electronic structure of conjugated system I. General theory. Proc R Soc A191: 39-60.
-
(1947)
Proc R Soc A
, vol.191
, pp. 39-60
-
-
Coulson, C.A.1
Longuet-Higgins, H.C.2
-
10
-
-
0002500858
-
The electronic structure of conjugated system II. Unsaturated hydrocarbons and their hetero-derivatives
-
Coulson CA, Longuet-Higgins HC (1947) The electronic structure of conjugated system II. Unsaturated hydrocarbons and their hetero-derivatives. Proc R Soc A 192: 16-32.
-
(1947)
Proc R Soc A
, vol.192
, pp. 16-32
-
-
Coulson, C.A.1
Longuet-Higgins, H.C.2
-
11
-
-
78651001880
-
The electronic structure of conjugated system III. Bond orders in unsaturated molecules
-
Coulson CA, Longuet-Higgins HC (1948) The electronic structure of conjugated system III. Bond orders in unsaturated molecules. Proc R Soc A 193: 447-456.
-
(1948)
Proc R Soc A
, vol.193
, pp. 447-456
-
-
Coulson, C.A.1
Longuet-Higgins, H.C.2
-
12
-
-
0005248436
-
The electronic structure of conjugated system IV. Force constant and interaction constant in unsaturated hydrocarbons
-
Coulson CA, Longuet-Higgins HC (1948) The electronic structure of conjugated system IV. Force constant and interaction constant in unsaturated hydrocarbons. Proc R Soc A 193: 456-464.
-
(1948)
Proc R Soc A
, vol.193
, pp. 456-464
-
-
Coulson, C.A.1
Longuet-Higgins, H.C.2
-
13
-
-
0000775369
-
The electronic structure of conjugated system V.The interaction of two conjugated systems
-
Coulson CA, Longuet-Higgins HC (1948) The electronic structure of conjugated system V. The interaction of two conjugated systems. Proc R Soc A 195: 188-197.
-
(1948)
Proc R Soc A
, vol.195
, pp. 188-197
-
-
Coulson, C.A.1
Longuet-Higgins, H.C.2
-
14
-
-
0008517017
-
Toward a semiempirical density functional theory of chemical binding
-
Ghosh S, Parr RG (1987) Toward a semiempirical density functional theory of chemical binding. Theor Chim Acta 72: 379-391.
-
(1987)
Theor Chim Acta
, vol.72
, pp. 379-391
-
-
Ghosh, S.1
Parr, R.G.2
-
15
-
-
34548502298
-
Conceptual density-functional theory for general chemical reactions, including those that are neither charge-nor frontier-orbital-controlled. 1. Theory and derivation of a general-purpose reactivity indicator
-
Anderson J, Melin J, Ayers P (2007) Conceptual density-functional theory for general chemical reactions, including those that are neither charge-nor frontier-orbital-controlled. 1. Theory and derivation of a general-purpose reactivity indicator. J Chem Theory Comput 3: 358-374.
-
(2007)
J Chem Theory Comput
, vol.3
, pp. 358-374
-
-
Anderson, J.1
Melin, J.2
Ayers, P.3
-
16
-
-
34250698635
-
Conceptual density-functional theory for general chemical reactions, including those that are neither charge- nor frontier-orbital-controlled. 2. Application to molecules where frontier molecular orbital theory fails
-
Anderson J, Melin J, Ayers P (2007) Conceptual density-functional theory for general chemical reactions, including those that are neither charge- nor frontier-orbital-controlled. 2. Application to molecules where frontier molecular orbital theory fails. J Chem Theory Comput 3: 375-389.
-
(2007)
J Chem Theory Comput
, vol.3
, pp. 375-389
-
-
Anderson, J.1
Melin, J.2
Ayers, P.3
-
17
-
-
0037181996
-
Quantitative characterization of the global electrophilicity of common diene/dienophile pairs in Diels-Alders reactions
-
Domingo LR, Aurell MJ, Pérez P, Contreras R (2002) Quantitative characterization of the global electrophilicity of common Diene/Dienophile pairs in Diels-Alders reactions. Tetrahedron 58: 4417-4423.
-
(2002)
Tetrahedron
, vol.58
, pp. 4417-4423
-
-
Domingo, L.R.1
Aurell, M.J.2
Pérez, P.3
Contreras, R.4
-
18
-
-
0037173332
-
Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder reactions
-
Domingo LR, Aurell MJ, Pérez P, Contreras R (2002) Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder Reactions. J Phys Chem 106: 6871-6875.
-
(2002)
J Phys Chem
, vol.106
, pp. 6871-6875
-
-
Domingo, L.R.1
Aurell, M.J.2
Pérez, P.3
Contreras, R.4
-
19
-
-
33845378183
-
On the concept of local hardness in chemistry
-
Berkowitz M, Ghosh S, Parr RG (1985) On the concept of local hardness in chemistry. J Am Chem Soc 107: 6811-6814.
-
(1985)
J Am Chem Soc
, vol.107
, pp. 6811-6814
-
-
Berkowitz, M.1
Ghosh, S.2
Parr, R.G.3
-
22
-
-
3042782037
-
On the usefulnes of graph-theoretic descriptors in predicting theoretical parameters. Phototoxicity of polycyclic aromatic hydrocarbons (PAHs)
-
Estrada E, Patlewicz G (2004) On the usefulnes of graph-theoretic descriptors in predicting theoretical parameters. Phototoxicity of polycyclic aromatic hydrocarbons (PAHs). Croat Chem Acta 77: 203-211.
-
(2004)
Croat Chem Acta
, vol.77
, pp. 203-211
-
-
Estrada, E.1
Patlewicz, G.2
-
23
-
-
53549102469
-
Proton transport catalysis in intramolecular rearrangements: A density functional theory study
-
Campodónico PR, Andrés J, Aizman A, Contreras R (2008) Proton transport catalysis in intramolecular rearrangements: a density functional theory study. Chem Phys Lett 464: 271-275.
-
(2008)
Chem Phys Lett
, vol.464
, pp. 271-275
-
-
Campodónico, P.R.1
Andrés, J.2
Aizman, A.3
Contreras, R.4
-
26
-
-
0032377213
-
Theory of non-local (pair site) reactivity from model static-density response functions
-
Contreras R, Andrés J, Pérez P, Aizman A, Tapia O (1998) Theory of non-local (pair site) reactivity from model static-density response functions. Theor Chem Acc 99: 183-191.
-
(1998)
Theor Chem Acc
, vol.99
, pp. 183-191
-
-
Contreras, R.1
Andrés, J.2
Pérez, P.3
Aizman, A.4
Tapia, O.5
-
27
-
-
0033097377
-
Nonlocal (pair site) reactivity from second-order static density response function: Gas and solution-phase reactivity of the acetaldehyde enolate as a test case
-
Contreras R, Domingo LR, Pérez P, Tapia O (1999) Nonlocal (pair site) reactivity from second-order static density response function: gas and solution-phase reactivity of the acetaldehyde enolate as a test case. J Phys Chem A 103: 1367-1375.
-
(1999)
J Phys Chem A
, vol.103
, pp. 1367-1375
-
-
Contreras, R.1
Domingo, L.R.2
Pérez, P.3
Tapia, O.4
-
28
-
-
0034423181
-
Perspective on "Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity" [by Parr RG, Yang W (1984) J Am Chem Soc 106:4049-4050]
-
Ayers PW, Levy M (2000) Perspective on "Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity" [by Parr RG, Yang W (1984) J Am Chem Soc 106: 4049-4050]. Theor Chem Acc 103: 353-360.
-
(2000)
Theor Chem Acc
, vol.103
, pp. 353-360
-
-
Ayers, P.W.1
Levy, M.2
-
29
-
-
66149143554
-
On the role of short and strong hydrogen bonds on the mechanism of action of a model chymotrypsine active site
-
Miño G, Contreras R (2009) On the role of short and strong hydrogen bonds on the mechanism of action of a model chymotrypsine active site. J Phys Chem A 113: 5769-5772.
-
(2009)
J Phys Chem A
, vol.113
, pp. 5769-5772
-
-
Miño, G.1
Contreras, R.2
-
30
-
-
16244381588
-
Molecular hardness and softness, local hardness and softness, hardness and softness kernels, and relations among these quantities
-
Berkowitz M, Parr RG (1988) Molecular hardness and softness, local hardness and softness, hardness and softness kernels, and relations among these quantities. J Chem Phys 88: 2554-2557.
-
(1988)
J Chem Phys
, vol.88
, pp. 2554-2557
-
-
Berkowitz, M.1
Parr, R.G.2
-
31
-
-
0038450984
-
Empirical energy-density relationships for the analysis of substituent effects in chemical reactivity
-
Pérez P, Simon-Manso Y, Aizman A, Fuentealba P, Contreras R (2000) Empirical energy-density relationships for the analysis of substituent effects in chemical reactivity. J Am Chem Soc 122: 4756-4762.
-
(2000)
J Am Chem Soc
, vol.122
, pp. 4756-4762
-
-
Pérez, P.1
Simon-Manso, Y.2
Aizman, A.3
Fuentealba, P.4
Contreras, R.5
-
34
-
-
0000098060
-
A relationship between the static dipole polarizablity, the global softness, and the Fukui function
-
Vela A, Gázquez J (1990) A relationship between the static dipole polarizablity, the global softness, and the Fukui function. J Am Chem Soc 112: 1490-1492.
-
(1990)
J Am Chem Soc
, vol.112
, pp. 1490-1492
-
-
Vela, A.1
Gázquez, J.2
-
35
-
-
55249113944
-
Intramolecular haptotropic rearrangements of the tricarbonylchromium complex in small polycyclic aromatic hydrocarbons
-
Jiménez-Halla J, Robles J, Solá M (2008) Intramolecular haptotropic rearrangements of the tricarbonylchromium complex in small polycyclic aromatic hydrocarbons. Organometallics 27: 5230-5240.
-
(2008)
Organometallics
, vol.27
, pp. 5230-5240
-
-
Jiménez-Halla, J.1
Robles, J.2
Solá, M.3
-
36
-
-
0007068157
-
Acidic and basic molecular hardness in LCAO approximation
-
Balawender R, Komorowski L, Roszak S (1997) Acidic and basic molecular hardness in LCAO approximation. Int J Quantum Chem 61: 499-505.
-
(1997)
Int J Quantum Chem
, vol.61
, pp. 499-505
-
-
Balawender, R.1
Komorowski, L.2
Roszak, S.3
-
37
-
-
34547161842
-
Critical thoughts on computing atom condensed Fukui functions
-
Bultinck P, Fias S, van Alsenoy C, Ayers PW, Carbo-Dorca R (2007) Critical thoughts on computing stom condensed Fukui functions. J Chem Phys 127: 034102.
-
(2007)
J Chem Phys
, vol.127
, pp. 034102
-
-
Bultinck, P.1
Fias, S.2
van alsenoy, C.3
Ayers, P.W.4
Carbo-Dorca, R.5
-
38
-
-
0346317330
-
Stockholders charge partitioning technique. A reliable electron population analysis scheme to predict intramolecular reactivity sequence
-
Roy RK (2003) Stockholders charge partitioning technique. A reliable electron population analysis scheme to predict intramolecular reactivity sequence. J Phys Chem A 107: 10428-10434.
-
(2003)
J Phys Chem A
, vol.107
, pp. 10428-10434
-
-
Roy, R.K.1
-
39
-
-
0037157329
-
Variational principles for describig chemical reactions: Condensed reactivity indices
-
Ayers PW, Morrison RC, Roy RK (2002) Variational principles for describig chemical reactions: condensed reactivity indices. J Chem Phys 116: 8731-8744.
-
(2002)
J Chem Phys
, vol.116
, pp. 8731-8744
-
-
Ayers, P.W.1
Morrison, R.C.2
Roy, R.K.3
-
40
-
-
0001368356
-
Binding regions in diatomic molecules
-
Berlin T (1951) Binding regions in diatomic molecules. Chem Phys 19: 208-213.
-
(1951)
Chem Phys
, vol.19
, pp. 208-213
-
-
Berlin, T.1
-
41
-
-
0002801544
-
The effect of structure upon the reactions of organic compounds. Benzene derivatives
-
Hammett LP (1937) The effect of structure upon the reactions of organic compounds. Benzene derivatives. J Am Chem Soc 59: 96-103.
-
(1937)
J Am Chem Soc
, vol.59
, pp. 96-103
-
-
Hammett, L.P.1
-
42
-
-
33344461292
-
Leaving group ability and pKa in elimination reactions
-
Boyd DB (1985) Leaving group ability and pKa in elimination reactions. J Org Chem 50: 885-886.
-
(1985)
J Org Chem
, vol.50
, pp. 885-886
-
-
Boyd, D.B.1
|