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1

[Cu(H2O) n ]2+ (n = 1–6) complexes in solution phase: a DFT hierarchical study

Galván-García, Emir A., Agacino-Valdés, Esther, Franco-Pérez, Marco, Gómez-Balderas, Rodolfo

Journal:

Theoretica Chimica Acta

Année:

2017

Langue:

english

Fichier:

PDF, 1.68 MB

english, 2017

2

UV–Visible properties of oxicams in solution: A TD-DFT and experimental study

Marco Franco-Pérez, Luis I. Reyes-García, Rosario Moya-Hernández, Rodolfo Gómez-Balderas

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 483 KB

english, 2012

3

First-Principles Prediction of the p K a s of Anti-inflammatory Oxicams

Ho, Junming, Coote, Michelle L., Franco-Pérez, Marco, Gómez-Balderas, Rodolfo

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 452 KB

english, 2010

4

Tautomeric Ratio and Prototropic Equilibrium Constants of Tenoxicam, a 1 H and 13 C NMR Theoretical and Experimental Study

Franco-Pérez, Marco, Moya-Hernández, Rosario, Rojas-Hernández, Alberto, Gutiérrez, Atilano, Gómez-Balderas, Rodolfo

Journal:

Journal of Physical Chemistry B

Année:

2011

Langue:

english

Fichier:

PDF, 955 KB

english, 2011

5

An explicit approach to conceptual density functional theory descriptors of arbitrary order

Heidar-Zadeh, Farnaz, Richer, Michael, Fias, Stijn, Miranda-Quintana, Ramón Alain, Chan, Matthew, Franco-Pérez, Marco, González-Espinoza, Cristina E., Kim, Taewon David, Lanssens, Caitlin, Patel, Anan

Journal:

Chemical Physics Letters

Année:

2016

Langue:

english

Fichier:

PDF, 477 KB

english, 2016

6

Average electronic energy is the central quantity in conceptual chemical reactivity theory

Franco-Pérez, Marco, Ayers, Paul W., Gázquez, José L.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2016

Langue:

english

Fichier:

PDF, 748 KB

english, 2016

7

Local and linear chemical reactivity response functions at finite temperature in density functional theory

Franco-Pérez, Marco, Ayers, Paul W., Gázquez, José L., Vela, Alberto

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 426 KB

english, 2015

8

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

Franco-Pérez, Marco, Gázquez, José L., Ayers, Paul W., Vela, Alberto

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 4.18 MB

english, 2015

9

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case

Franco-Pérez, Marco, Heidar-Zadeh, Farnaz, Ayers, Paul W., Gázquez, José L., Vela, Alberto

Journal:

Physical Chemistry Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 1.28 MB

english, 2017

10

Revisiting the definition of local hardness and hardness kernel

Polanco-Ramírez, Carlos A., Franco-Pérez, Marco, Carmona-Espíndola, Javier, Gázquez, José L., Ayers, Paul W.

Journal:

Physical Chemistry Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 644 KB

english, 2017

11

New Fukui, dual and hyper-dual kernels as bond reactivity descriptors.

Franco-Perez, Marco, Polanco-Ramírez, Carlos A., Ayers, Paul, Gázquez, José L., Vela, Alberto

Journal:

Physical Chemistry Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 598 KB

english, 2017

12

Electronic chemical response indexes at finite temperature in the canonical ensemble

Franco-Pérez, Marco, Gázquez, José L., Vela, Alberto

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 481 KB

english, 2015

13

Thermodynamic hardness and the maximum hardness principle

Franco-Pérez, Marco, Gázquez, José L., Ayers, Paul W., Vela, Alberto

Journal:

The Journal of Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 3.67 MB

english, 2017

14

Thermodynamic responses of electronic systems

Franco-Pérez, Marco, Ayers, Paul W., Gázquez, José L., Vela, Alberto

Journal:

The Journal of Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 429 KB

english, 2017

15

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: 10.1039/C7CP04100D

Franco-Pérez, Marco, Polanco-Ramírez, Carlos A., Gázquez, José L., Ayers, Paul W.

Journal:

Physical Chemistry Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 1.34 MB

english, 2018

16

Local electrophilicity

Robles, Andrés, Franco-Pérez, Marco, Gázquez, José L., Cárdenas, Carlos, Fuentealba, Patricio

Journal:

Journal of Molecular Modeling

Année:

2018

Langue:

english

Fichier:

PDF, 1.73 MB

english, 2018

17

Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness

Franco-Pérez, Marco, Polanco-Ramírez, Carlos A., Gázquez, José L., Ayers, Paul W.

Journal:

Journal of Molecular Modeling

Année:

2018

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2018

18

Chemical hardness: Temperature dependent definitions and reactivity principles

Miranda-Quintana, Ramón Alain, Franco-Pérez, Marco, Gázquez, José L., Ayers, Paul W., Vela, Alberto

Journal:

The Journal of Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 2.87 MB

english, 2018

19

Temperature-dependent approach to chemical reactivity concepts in density functional theory

Gázquez, José L., Franco-Pérez, Marco, Ayers, Paul W., Vela, Alberto

Journal:

International Journal of Quantum Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 3.78 MB

english, 2018

20

Multicomponent one-pot synthesis of (dihydro-1 H -benzo[ d ]imidazole) phosphonate

Castrejon-Flores, José Luis, Guevara-Moreno, Oscar Ernesto, Díaz-Contreras, Raúl Ricardo, Gutiérrez-Carrillo, Atilano, Franco-Pérez, Marco, Suárez-Moreno, Galdina Vanessa, Zamudio-Medina, Angel

Journal:

Phosphorus Sulfur and Silicon and the Related Elements

Année:

2019

Langue:

english

Fichier:

PDF, 830 KB

english, 2019

21

An electronic temperature definition for the reactive electronic species: Conciliating practical approaches in conceptual chemical reactivity theory with a rigorous ensemble formulation

Franco-Pérez, Marco

Journal:

The Journal of Chemical Physics

Année:

2019

Fichier:

PDF, 1.79 MB

2019

22

The Electronegativities of Pauling and Mulliken in Density Functional Theory

Franco-Pérez, Marco, Gázquez, José L.

Journal:

Journal of Physical Chemistry A

Année:

2019

Langue:

english

Fichier:

PDF, 261 KB

english, 2019