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1

Is the Fukui Function a Right Descriptor of Hard−Hard Interactions?

Chattaraj, Pratim K., Melin, Junia, Aparicio, Felipe, Subramanian, Venkatesan, Galván, Marcelo

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 228 KB

english, 2004

2

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, James S. M., Melin, Junia, Ayers, Paul W.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 128 KB

english, 2007

3

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, James S. M., Melin, Junia, Ayers, Paul W.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 567 KB

english, 2007

4

The electron-propagator approach to conceptual density-functional theory

Junia Melin, Paul W. Ayers, J. V. Ortiz

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

5

Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions

Chattaraj, Pratim K., Ayers, Paul W., Melin, Junia

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 120 KB

english, 2007

6

Probing the hydride transfer process in the lumiflavine–1-methylnicotinamide model system using group softness

Pilar Rivas, Gerald Zapata-Torres, Junia Melin, Renato Contreras

Journal:

Year:

2004

Language:

english

File:

PDF, 512 KB

english, 2004

7

Application of the electron localization function to radical systems

Junia Melin, P. Fuentealba

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 1.61 MB

english, 2003

8

Atomic spin-density polarization index and atomic spin-density information entropy distance

P. Fuentealba, Junia Melin

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 149 KB

english, 2002

9

Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem

Paul W. Ayers, Junia Melin

Journal:

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

Year:

2007

Language:

english

File:

PDF, 230 KB

english, 2007

10

Removing Electrons Can Increase the Electron Density: A Computational Study of Negative Fukui Functions

Melin, Junia, Ayers, Paul W., Ortiz, Joseph Vincent

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 81 KB

english, 2007

11

Efficient evaluation of analytic Fukui functions

Flores-Moreno, Roberto, Melin, Junia, Ortiz, J. V., Merino, Gabriel

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 470 KB

english, 2008

12

Relations between Potential Energy, Electronic Chemical Potential, and Hardness Profiles

Cárdenas-Jirón, Gloria I., Gutiérrez-Oliva, Soledad, Melin, Junia, Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 236 KB

english, 1997

13

Chemical Reactivity in the { N , N S , v ( r )} Space

Melin, Junia, Aparicio, F., Galván, M., Fuentealba, P., Contreras, R.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 80 KB

english, 2003

14

Electronic Structure Analysis and Electron Detachment Energies of Polynitrogen Pentagonal Aromatic Anions

Melin, Junia, Mishra, Manoj K., Ortiz, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 319 KB

english, 2006

15

Tautomeric Forms of Azolide Anions: Vertical Electron Detachment Energies and Dyson Orbitals

Melin, Junia, Singh, Raman K., Mishra, Manoj K., Ortiz, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 484 KB

english, 2007

16

New insights in the photochromic spiro-dihydroindolizine/betaine-system

Shrestha, Tej B., Melin, Junia, Liu, Yao, Dolgounitcheva, Olga, Zakrzewski, Viatcheslav G., Pokhrel, Megh Raj, Gogritchiani, Eliso, Ortiz, Joseph Vincent, Turró, Claudia, Bossmann, Stefan H.

Journal:

Photochemical & Photobiological Sciences

Year:

2008

Language:

english

File:

PDF, 350 KB

english, 2008

17

Ground and excited states of the Rydberg radical H[sub 3]O: Electron propagator and quantum defect analysis

Melin, Junia, Ortiz, J. V., Martín, I., Velasco, A. M., Lavín, C.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 315 KB

english, 2005

18

[Theoretical and Computational Chemistry] Theoretical Aspects of Chemical Reactivity Volume 19 || Chapter 6 Electronic structure and reactivity in double Rydberg anions: characterization of a novel kind of electron pair

Year:

2007

Language:

english

File:

PDF, 3.46 MB

english, 2007

19

On the intrinsic reactivity index for electrophilicity/nucleophilicity responses

Chamorro, Eduardo, Melin, Junia

Journal:

Journal of Molecular Modeling

Year:

2015

Language:

english

File:

PDF, 756 KB

english, 2015

20

OH[sub 3][sup −] and O[sub 2]H[sub 5][sup −] double Rydberg anions: Predictions and comparisons with NH[sub 4][sup −] and N[sub 2]H[sub 7][sup −]

Melin, Junia, Ortiz, J. V.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 667 KB

english, 2007

21

Using the general-purpose reactivity indicator: challenging examples

Anderson, James S. M., Melin, Junia, Ayers, Paul W.

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.38 MB

english, 2016