Detalhe da pesquisa
1.
Can we predict ambident regioselectivity using the chemical hardness?
Phys Chem Chem Phys
; 25(19): 13611-13622, 2023 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37144347
2.
Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional.
J Chem Phys
; 157(11): 114109, 2022 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36137794
3.
Analysis of the kinetic energy functional in the generalized gradient approximation.
J Chem Phys
; 154(8): 084107, 2021 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33639771
4.
Temperature-Dependent Approach to Electronic Charge Transfer.
J Phys Chem A
; 124(26): 5465-5473, 2020 Jul 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32501006
5.
Negative Electron Affinities and Derivative Discontinuity Contribution from a Generalized Gradient Approximation Exchange Functional.
J Phys Chem A
; 124(7): 1334-1342, 2020 Feb 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-31978298
6.
Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids.
J Chem Phys
; 152(12): 124116, 2020 Mar 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32241143
7.
Electronegativities of Pauling and Mulliken in Density Functional Theory.
J Phys Chem A
; 123(46): 10065-10071, 2019 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31670960
8.
Reply to the 'Comment on "Revisiting the definition of local hardness and hardness kernel"' by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI.
Phys Chem Chem Phys
; 20(13): 9011-9014, 2018 03 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29503988
9.
Role of Reaction Conditions in the Global and Local Two Parabolas Charge Transfer Model.
J Phys Chem A
; 122(6): 1796-1806, 2018 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29338234
10.
Chemical hardness: Temperature dependent definitions and reactivity principles.
J Chem Phys
; 149(12): 124110, 2018 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30278682
11.
Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.
Phys Chem Chem Phys
; 19(21): 13687-13695, 2017 May 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-28497136
12.
Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case.
Phys Chem Chem Phys
; 19(18): 11588-11602, 2017 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-28429010
13.
New Fukui, dual and hyper-dual kernels as bond reactivity descriptors.
Phys Chem Chem Phys
; 19(24): 16095-16104, 2017 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28598466
14.
Revisiting the definition of local hardness and hardness kernel.
Phys Chem Chem Phys
; 19(19): 12355-12364, 2017 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-28453014
15.
Global and Local Partitioning of the Charge Transferred in the Parr-Pearson Model.
J Phys Chem A
; 121(20): 4019-4029, 2017 May 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-28426208
16.
Thermodynamic responses of electronic systems.
J Chem Phys
; 147(9): 094105, 2017 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28886628
17.
Thermodynamic hardness and the maximum hardness principle.
J Chem Phys
; 147(7): 074113, 2017 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28830183
18.
Publisher's Note: "Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional" [J. Chem. Phys. 157, 114109 (2022)].
J Chem Phys
; 157(14): 149903, 2022 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36243536
19.
Electronic chemical response indexes at finite temperature in the canonical ensemble.
J Chem Phys
; 143(2): 024112, 2015 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26178095
20.
Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures.
J Chem Phys
; 143(15): 154103, 2015 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26493893