Removing Electrons Can Increase the Electron Density: A Computational Study of Negative Fukui Functions
Melin, Junia, Ayers, Paul W, Ortiz, Joseph Vincent
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.10.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.10.2007)
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Journal Article
Tautomeric Forms of Azolide Anions: Vertical Electron Detachment Energies and Dyson Orbitals
Melin, Junia, Singh, Raman K, Mishra, Manoj K, Ortiz, J. V
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.12.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.12.2007)
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Journal Article
Efficient evaluation of analytic Fukui functions
Flores-Moreno, Roberto, Melin, Junia, Ortiz, J V, Merino, Gabriel
Published in The Journal of chemical physics (14.12.2008)
Published in The Journal of chemical physics (14.12.2008)
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Journal Article
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
Published in Journal of chemical theory and computation (01.03.2007)
Published in Journal of chemical theory and computation (01.03.2007)
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Journal Article
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
Published in Journal of chemical theory and computation (01.03.2007)
Published in Journal of chemical theory and computation (01.03.2007)
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Journal Article
Is the Fukui Function a Right Descriptor of Hard−Hard Interactions?
Melin, Junia, Aparicio, Felipe, Subramanian, Venkatesan, Galván, Marcelo, Chattaraj, Pratim K
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.04.2004)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.04.2004)
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Journal Article
Using the general-purpose reactivity indicator: challenging examples
Anderson, James S. M., Melin, Junia, Ayers, Paul W.
Published in Journal of molecular modeling (01.03.2016)
Published in Journal of molecular modeling (01.03.2016)
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Journal Article
Electronic Structure Analysis and Electron Detachment Energies of Polynitrogen Pentagonal Aromatic Anions
Melin, Junia, Mishra, Manoj K, Ortiz, J. V
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2006)
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Journal Article
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.
Published in Photochemical & photobiological sciences (01.12.2008)
Published in Photochemical & photobiological sciences (01.12.2008)
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Journal Article
Probing the hydride transfer process in the lumiflavine–1-methylnicotinamide model system using group softness
Rivas, Pilar, Zapata-Torres, Gerald, Melin, Junia, Contreras, Renato
Published in Tetrahedron (03.05.2004)
Published in Tetrahedron (03.05.2004)
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Journal Article
Ground and excited states of the Rydberg radical H3O: electron propagator and quantum defect analysis
Melin, Junia, Ortiz, J V, Martín, I, Velasco, A M, Lavín, C
Published in The Journal of chemical physics (15.06.2005)
Published in The Journal of chemical physics (15.06.2005)
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Journal Article
Relations between Potential Energy, Electronic Chemical Potential, and Hardness Profiles
Cárdenas-Jirón, Gloria I, Gutiérrez-Oliva, Soledad, Melin, Junia, Toro-Labbé, Alejandro
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.06.1997)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.06.1997)
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Journal Article
On the Asymmetry of Vibrational Energy Flow
Miño-Galaz, German, Melin, Junia, Gutierrez, Gonzalo, Bravo, Felipe, Marquez, Valeria, Gonzalez-Nilo, Fernando
Published in arXiv.org (16.04.2016)
Published in arXiv.org (16.04.2016)
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Journal Article