-
1
-
-
77957133297
-
Flavonoids as nutraceuticals: structural related antioxidant properties and their role on ascorbic acid preservation
-
Oxford: Elsevier, Rahman A
-
Marín F, Frutos M, Pérez-Alvarez J, Martinez-Sánchez F, Río JD. Flavonoids as nutraceuticals: structural related antioxidant properties and their role on ascorbic acid preservation. Bioactive Natural Products, Volume 26, Part G of Studies in Natural Products Chemistry 2002, 741-778. Oxford: Elsevier, Rahman A.
-
(2002)
Bioactive Natural Products, Volume 26, Part G of Studies in Natural Products Chemistry
, pp. 741-778
-
-
Marín, F.1
Frutos, M.2
Pérez-Alvarez, J.3
Martinez-Sánchez, F.4
Río, J.D.5
-
2
-
-
0036026620
-
The fundamental nature and role of the electrostatic potential in atoms and molecules
-
Politzer P, Murray J. The fundamental nature and role of the electrostatic potential in atoms and molecules. Theor Chem Acc 2002, 108:134.
-
(2002)
Theor Chem Acc
, vol.108
, pp. 134
-
-
Politzer, P.1
Murray, J.2
-
3
-
-
80052545919
-
The electrostatic potential: an overview
-
Murray J, Politzer P. The electrostatic potential: an overview. WIREs Comput Mol Sci 2011, 1:153-163.
-
(2011)
WIREs Comput Mol Sci
, vol.1
, pp. 153-163
-
-
Murray, J.1
Politzer, P.2
-
4
-
-
12344336588
-
New dual descriptor for chemical reactivity
-
10.1021/jp046577a, 16839107
-
Morell C, Grand A, Toro-Labbé A. New dual descriptor for chemical reactivity. J Phys Chem A 2005, 109:205-212. 10.1021/jp046577a, 16839107.
-
(2005)
J Phys Chem A
, vol.109
, pp. 205-212
-
-
Morell, C.1
Grand, A.2
Toro-Labbé, A.3
-
5
-
-
33745285984
-
Theoretical support for using the Δf(r) descriptor
-
Morell C, Grand A, Toro-Labbé A. Theoretical support for using the Δf(r) descriptor. Chem Phys Lett 2006, 425(4-6):342-346.
-
(2006)
Chem Phys Lett
, vol.425
, Issue.4-6
, pp. 342-346
-
-
Morell, C.1
Grand, A.2
Toro-Labbé, A.3
-
6
-
-
0041919232
-
The principle of maximum hardness
-
Pearson R. The principle of maximum hardness. Acc Chem Res 1993, 26:250-255.
-
(1993)
Acc Chem Res
, vol.26
, pp. 250-255
-
-
Pearson, R.1
-
7
-
-
0345114077
-
Hard and soft acids and bases
-
Pearson R. Hard and soft acids and bases. J Am Chem Soc 1963, 85:3533-3539.
-
(1963)
J Am Chem Soc
, vol.85
, pp. 3533-3539
-
-
Pearson, R.1
-
8
-
-
1842691295
-
Recent advances in the concept of hard and soft acids and bases
-
Pearson R. Recent advances in the concept of hard and soft acids and bases. J Chem Educ 1987, 64:561.
-
(1987)
J Chem Educ
, vol.64
, pp. 561
-
-
Pearson, R.1
-
9
-
-
0031166495
-
The hard and soft acids and bases principle
-
Gázquez J. The hard and soft acids and bases principle. J Phys Chem A 1997, 101:4657-4659.
-
(1997)
J Phys Chem A
, vol.101
, pp. 4657-4659
-
-
Gázquez, J.1
-
10
-
-
34547854130
-
Elucidating the hard/soft acid/base principle: a perspective based on half-reactions
-
10.1063/1.2196882, 16729803
-
Ayers P, Parr R, Pearson R. Elucidating the hard/soft acid/base principle: a perspective based on half-reactions. J Chem Phys 2006, 124:194107. 10.1063/1.2196882, 16729803.
-
(2006)
J Chem Phys
, vol.124
, pp. 194107
-
-
Ayers, P.1
Parr, R.2
Pearson, R.3
-
11
-
-
67651148133
-
Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential
-
10.1021/jp902792n, 19580251
-
Cárdenas C, Rabi N, Ayers P, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential. J Phys Chem A 2009, 113:8660. 10.1021/jp902792n, 19580251.
-
(2009)
J Phys Chem A
, vol.113
, pp. 8660
-
-
Cárdenas, C.1
Rabi, N.2
Ayers, P.3
Morell, C.4
Jaramillo, P.5
Fuentealba, P.6
-
12
-
-
0032281764
-
Density functional theory: a powerful tool for theoretical studies in coordination chemistry
-
Chermette H. Density functional theory: a powerful tool for theoretical studies in coordination chemistry. Coord Chem Rev 1998, 178-180:699-701.
-
(1998)
Coord Chem Rev
, Issue.178-180
, pp. 699-701
-
-
Chermette, H.1
-
13
-
-
0007627552
-
Chemical reactivity indexes in density functional theory
-
Chermette H. Chemical reactivity indexes in density functional theory. J Comput Chem 1999, 20:129-154.
-
(1999)
J Comput Chem
, vol.20
, pp. 129-154
-
-
Chermette, H.1
-
14
-
-
0038661201
-
Conceptual density functional theory
-
10.1021/cr990029p, 12744694
-
Geerlings P, De Proft F, Langenaeker W. Conceptual density functional theory. Chem Rev 2003, 103:1793-1873. 10.1021/cr990029p, 12744694.
-
(2003)
Chem Rev
, vol.103
, pp. 1793-1873
-
-
Geerlings, P.1
De Proft, F.2
Langenaeker, W.3
-
15
-
-
34248662955
-
Some modern methods for estimation of reactivity of organic compounds
-
Zevatskii Y, Samoilov D. Some modern methods for estimation of reactivity of organic compounds. Russ J Organic Chem 2007, 43:483-500.
-
(2007)
Russ J Organic Chem
, vol.43
, pp. 483-500
-
-
Zevatskii, Y.1
Samoilov, D.2
-
17
-
-
35348940164
-
Understanding the Woodward-Hoffmann rules by using changes in electron density
-
10.1002/chem.200700365, 17639522
-
Ayers P, Morell C, De Proft F, Geerlings P. Understanding the Woodward-Hoffmann rules by using changes in electron density. Chem - Eur J 2007, 13(29):8240-8247. 10.1002/chem.200700365, 17639522.
-
(2007)
Chem - Eur J
, vol.13
, Issue.29
, pp. 8240-8247
-
-
Ayers, P.1
Morell, C.2
De Proft, F.3
Geerlings, P.4
-
18
-
-
57349153023
-
Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Δf(r)
-
10.1039/b810343g, 19060968
-
Morell C, Ayers P, Grand A, Gutiérrez-Oliva S, Toro-Labbé A. Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Δf(r). Phys Chem - Chem Phys 2008, 10:7239. 10.1039/b810343g, 19060968.
-
(2008)
Phys Chem - Chem Phys
, vol.10
, pp. 7239
-
-
Morell, C.1
Ayers, P.2
Grand, A.3
Gutiérrez-Oliva, S.4
Toro-Labbé, A.5
-
19
-
-
38049027343
-
A conceptual DFT study of hydrazino peptides: assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)
-
Morell C, Hocquet A, Grand A, Jamart-Grégoire B. A conceptual DFT study of hydrazino peptides: assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r). J Mol Struct: THEOCHEM 2008, 849:46-51.
-
(2008)
J Mol Struct: THEOCHEM
, vol.849
, pp. 46-51
-
-
Morell, C.1
Hocquet, A.2
Grand, A.3
Jamart-Grégoire, B.4
-
20
-
-
36449002070
-
Higher-order derivatives in density-functional theory, specially the hardness derivative ∂η/∂N
-
Fuentealba P, Parr RG. Higher-order derivatives in density-functional theory, specially the hardness derivative ∂η/∂N. J Chem Phys 1991, 94(8):5559-5564.
-
(1991)
J Chem Phys
, vol.94
, Issue.8
, pp. 5559-5564
-
-
Fuentealba, P.1
Parr, R.G.2
-
22
-
-
75749083809
-
-
Wallingford: Gaussian Inc.
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, et al. Gaussian 09 Revision A.1. 2009, Wallingford: Gaussian Inc.
-
(2009)
Gaussian 09 Revision A.1.
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, J.A.30
more..
-
23
-
-
0003718311
-
-
Amsterdam: Elsevier
-
Huzinaga S, Andzelm J, Klobulowski M, Radzio-Audselm E, Sakai Y, Tatewaki H. Gaussian Basis Sets for Molecular Calculations 1984, Amsterdam: Elsevier.
-
(1984)
Gaussian Basis Sets for Molecular Calculations
-
-
Huzinaga, S.1
Andzelm, J.2
Klobulowski, M.3
Radzio-Audselm, E.4
Sakai, Y.5
Tatewaki, H.6
-
24
-
-
0000188281
-
The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges
-
Easton R, Giesen D, Welch A, Cramer C, Truhlar D. The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges. Theor Chem Acc 1996, 93:281-301.
-
(1996)
Theor Chem Acc
, vol.93
, pp. 281-301
-
-
Easton, R.1
Giesen, D.2
Welch, A.3
Cramer, C.4
Truhlar, D.5
-
29
-
-
40549127108
-
Density functionals with broad applicability in chemistry
-
10.1021/ar700111a, 18186612
-
Zhao Y, Truhlar DG. Density functionals with broad applicability in chemistry. Acc Chem Res 2008, 41(2):157-167. 10.1021/ar700111a, 18186612.
-
(2008)
Acc Chem Res
, vol.41
, Issue.2
, pp. 157-167
-
-
Zhao, Y.1
Truhlar, D.G.2
-
30
-
-
43049141516
-
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited States, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
-
Zhao Y, Truhlar D. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited States, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 2008, 120:215-241.
-
(2008)
Theor Chem Acc
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.2
-
31
-
-
78651236562
-
Applications and validations of the minnesota density functionals
-
Zhao Y, Truhlar D. Applications and validations of the minnesota density functionals. Chem Phys Lett 2011, 502:1-13.
-
(2011)
Chem Phys Lett
, vol.502
, pp. 1-13
-
-
Zhao, Y.1
Truhlar, D.2
-
32
-
-
66349120487
-
Universal solvation model based on solute electron density and a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions
-
Marenich A, Cramer C, Truhlar D. Universal solvation model based on solute electron density and a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. J Phys Chem 2009, 113:6378-6396.
-
(2009)
J Phys Chem
, vol.113
, pp. 6378-6396
-
-
Marenich, A.1
Cramer, C.2
Truhlar, D.3
-
33
-
-
4944232881
-
Errata: generalized gradient approximation made simple
-
Perdew J, Burke K, Ersernhof M. Errata: generalized gradient approximation made simple. Phys Rev Lett 1997, 78:1396.
-
(1997)
Phys Rev Lett
, vol.78
, pp. 1396
-
-
Perdew, J.1
Burke, K.2
Ersernhof, M.3
-
34
-
-
0000058492
-
Proof that ∂E/∂ni=ε in density functional theory
-
Janak J. Proof that ∂E/∂ni=ε in density functional theory. Phys Rev B 1978, 18:7165-7168.
-
(1978)
Phys Rev B
, vol.18
, pp. 7165-7168
-
-
Janak, J.1
-
35
-
-
1842630310
-
A theoretical analysis of the Kohn-Sham and Hartree-Fock orbitals and their use in the determination of electronic properties
-
Zevallos J, Toro-Labbé A. A theoretical analysis of the Kohn-Sham and Hartree-Fock orbitals and their use in the determination of electronic properties. J Chilean Chem Soc 2003, 48:39-47.
-
(2003)
J Chilean Chem Soc
, vol.48
, pp. 39-47
-
-
Zevallos, J.1
Toro-Labbé, A.2
-
36
-
-
34047198619
-
Electrodonating and electroaccepting powers
-
10.1021/jp065459f, 17305319
-
Gázquez JL, Cedillo A, Vela A. Electrodonating and electroaccepting powers. J Phys Chem A 2007, 111(10):1966-1970. 10.1021/jp065459f, 17305319.
-
(2007)
J Phys Chem A
, vol.111
, Issue.10
, pp. 1966-1970
-
-
Gázquez, J.L.1
Cedillo, A.2
Vela, A.3
-
37
-
-
70349160824
-
Net electrophilicity
-
10.1021/jp904674x, 19702288
-
Chattaraj PK, Chakraborty A, Giri S. Net electrophilicity. J Phys Chem A 2009, 113(37):10068-10074. 10.1021/jp904674x, 19702288.
-
(2009)
J Phys Chem A
, vol.113
, Issue.37
, pp. 10068-10074
-
-
Chattaraj, P.K.1
Chakraborty, A.2
Giri, S.3
-
38
-
-
30744477381
-
AOMix program for molecular orbital analysis - version 6.5
-
[University of Ottawa, Ottawa, Canada]
-
Gorelsky S. AOMix program for molecular orbital analysis - version 6.5. 2011, [University of Ottawa, Ottawa, Canada].http://www.sg-chem.net/.
-
(2011)
-
-
Gorelsky, S.1
-
39
-
-
0001694717
-
Electronic structure and spectra of ruthenium diimine complexes by density functional theory and indo/s. comparison of the two methods
-
Gorelsky S, Lever A. Electronic structure and spectra of ruthenium diimine complexes by density functional theory and indo/s. comparison of the two methods. J Organometallic Chem 2001, 635(1-2):187-196.
-
(2001)
J Organometallic Chem
, vol.635
, Issue.1-2
, pp. 187-196
-
-
Gorelsky, S.1
Lever, A.2
-
40
-
-
70349449592
-
Computational characterization of the β,β-carotene molecule
-
Ruiz-Anchondo T, Glossman-Mitnik D. Computational characterization of the β,β-carotene molecule. J Mol Struct: THEOCHEM 2009, 913(1-3):215-220.
-
(2009)
J Mol Struct: THEOCHEM
, vol.913
, Issue.1-3
, pp. 215-220
-
-
Ruiz-Anchondo, T.1
Glossman-Mitnik, D.2
-
41
-
-
77649258338
-
Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for organic photovoltaics
-
Glossman-Mitnik D. Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for organic photovoltaics. Int J Photoenergy 2009, 2009:1-7.
-
(2009)
Int J Photoenergy
, vol.2009
, pp. 1-7
-
-
Glossman-Mitnik, D.1
-
42
-
-
68949192774
-
Computational molecular characterization of coumarin-102
-
Glossman-Mitnik D. Computational molecular characterization of coumarin-102. J Mol Struct: THEOCHEM 2009, 911(1-3):105-108.
-
(2009)
J Mol Struct: THEOCHEM
, vol.911
, Issue.1-3
, pp. 105-108
-
-
Glossman-Mitnik, D.1
-
43
-
-
77955010828
-
Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study
-
10.3390/molecules15074490, 20657373
-
Ruiz-Anchondo T, Flores-Holguín N. Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study. Molecules 2010, 15(7):4490-4510. 10.3390/molecules15074490, 20657373.
-
(2010)
Molecules
, vol.15
, Issue.7
, pp. 4490-4510
-
-
Ruiz-Anchondo, T.1
Flores-Holguín, N.2
-
44
-
-
84874536998
-
Chemical reactivity concepts in density functional theory
-
Boca Raton: CRC Press - Taylor & Francis Group, Chattaraj PK
-
Gázquez JL. Chemical reactivity concepts in density functional theory. Chemical Reactivity Theory: A Density Functional View 2009, 7-21. Boca Raton: CRC Press - Taylor & Francis Group, Chattaraj PK.
-
(2009)
Chemical Reactivity Theory: A Density Functional View
, pp. 7-21
-
-
Gázquez, J.L.1
|