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Journal of Molecular Modeling
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February 22, 2015
On the intrinsic reactivity index for electrophilicity/nucleophilicity responses
Eduardo Chamorro, Junia Melin
The Journal of Chemical Physics
|
July 14, 2007
OH(3) (-) and O(2)H(5) (-) double Rydberg anions: predictions and comparisons with NH(4) (-) and N(2)H(7) (-)
Junia Melin, J V Ortiz
The Journal of Physical Chemistry. A
|
November 3, 2006
Electronic structure analysis and electron detachment energies of polynitrogen pentagonal aromatic anions
Junia Melin, Manoj K Mishra, J V Ortiz
Physical Chemistry Chemical Physics : PCCP
|
July 20, 2007
Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions
Pratim K Chattaraj, Paul W Ayers, Junia Melin
The Journal of Physical Chemistry. A
|
September 21, 2007
Removing electrons can increase the electron density: a computational study of negative Fukui functions
Junia Melin, Paul W Ayers, Joseph Vincent Ortiz
Journal of Chemical Theory and Computation
|
December 5, 2015
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
James S M Anderson, Junia Melin, Paul W Ayers
Journal of Chemical Theory and Computation
|
December 5, 2015
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
James S M Anderson, Junia Melin, Paul W Ayers
Journal of Molecular Modeling
|
February 18, 2016
Using the general-purpose reactivity indicator: challenging examples
James S M Anderson, Junia Melin, Paul W Ayers
The Journal of Chemical Physics
|
December 17, 2008
Efficient evaluation of analytic Fukui functions
Roberto Flores-Moreno, Junia Melin, J V Ortiz, et al.
The Journal of Physical Chemistry. A
|
November 16, 2007
Tautomeric forms of azolide anions: vertical electron detachment energies and Dyson orbitals
Junia Melin, Raman K Singh, Manoj K Mishra, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 12) with videos related to
Sort By:
Page
of 2
Journal of Molecular Modeling
|
February 22, 2015
On the intrinsic reactivity index for electrophilicity/nucleophilicity responses
Eduardo Chamorro, Junia Melin
The Journal of Chemical Physics
|
July 14, 2007
OH(3) (-) and O(2)H(5) (-) double Rydberg anions: predictions and comparisons with NH(4) (-) and N(2)H(7) (-)
Junia Melin, J V Ortiz
The Journal of Physical Chemistry. A
|
November 3, 2006
Electronic structure analysis and electron detachment energies of polynitrogen pentagonal aromatic anions
Junia Melin, Manoj K Mishra, J V Ortiz
Physical Chemistry Chemical Physics : PCCP
|
July 20, 2007
Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions
Pratim K Chattaraj, Paul W Ayers, Junia Melin
The Journal of Physical Chemistry. A
|
September 21, 2007
Removing electrons can increase the electron density: a computational study of negative Fukui functions
Junia Melin, Paul W Ayers, Joseph Vincent Ortiz
Journal of Chemical Theory and Computation
|
December 5, 2015
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
James S M Anderson, Junia Melin, Paul W Ayers
Journal of Chemical Theory and Computation
|
December 5, 2015
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
James S M Anderson, Junia Melin, Paul W Ayers
Journal of Molecular Modeling
|
February 18, 2016
Using the general-purpose reactivity indicator: challenging examples
James S M Anderson, Junia Melin, Paul W Ayers
The Journal of Chemical Physics
|
December 17, 2008
Efficient evaluation of analytic Fukui functions
Roberto Flores-Moreno, Junia Melin, J V Ortiz, et al.
The Journal of Physical Chemistry. A
|
November 16, 2007
Tautomeric forms of azolide anions: vertical electron detachment energies and Dyson orbitals
Junia Melin, Raman K Singh, Manoj K Mishra, et al.
Page
of 2