A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions P Pérez, LR Domingo, M Duque-Noreña, E Chamorro Journal of Molecular Structure: THEOCHEM 895 (1-3), 86-91, 2009 | 225 | 2009 |
A comparison between theoretical and experimental models of electrophilicity and nucleophilicity E Chamorro, M Duque-Noreña, P Pérez Journal of Molecular Structure: THEOCHEM 896 (1-3), 73-79, 2009 | 74 | 2009 |
Dual descriptors within the framework of spin-polarized density functional theory E Chamorro, P Pérez, M Duque, F De Proft, P Geerlings The Journal of chemical physics 129 (6), 2008 | 65 | 2008 |
Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity E Chamorro, M Duque-Noreña, P Pérez Journal of Molecular Structure: THEOCHEM 901 (1-3), 145-152, 2009 | 41 | 2009 |
A close look to the oxaphosphetane formation along the Wittig reaction: A [2+ 2] cycloaddition? E Chamorro, M Duque-Noreña, N Gutierrez-Sánchez, E Rincón, ... The Journal of Organic Chemistry 85 (10), 6675-6686, 2020 | 37 | 2020 |
Intrinsic relative scales of electrophilicity and nucleophilicity E Chamorro, M Duque-Noreña, R Notario, P Pérez The Journal of Physical Chemistry A 117 (12), 2636-2643, 2013 | 27 | 2013 |
Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1, 3-Butadiene? L Ayarde-Henríquez, C Guerra, M Duque-Noreña, E Rincón, P Pérez, ... The Journal of Physical Chemistry A 125 (23), 5152-5165, 2021 | 26 | 2021 |
Dual Emission of a Novel (P,N) ReI Complex: A Computational and Experimental Study on [P,N-{(C6H5)2(C5H4N)P}Re(CO)3Br] N Pizarro, M Duque, E Chamorro, S Nonell, J Manzur, JR de la Fuente, ... The Journal of Physical Chemistry A 119 (17), 3929-3935, 2015 | 25 | 2015 |
Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density … LR Domingo, M Ríos-Gutiérrez, M Duque-Noreña, E Chamorro, P Pérez Theoretical Chemistry Accounts 135, 1-12, 2016 | 24 | 2016 |
Unraveling the Bonding Nature Along the Photochemically Activated Paterno‐Büchi Reaction Mechanism C Guerra, L Ayarde‐Henríquez, M Duque‐Noreña, E Chamorro ChemPhysChem 22 (22), 2342-2351, 2021 | 18 | 2021 |
Condensation of the highest occupied molecular orbital within the electron localization function domains E Chamorro, M Duque, C Cárdenas, J Santos, W Tiznado, P Fuentealba Journal of Chemical Sciences 117, 419-424, 2005 | 18 | 2005 |
On electron pair rearrangements in photochemical reactions: 1, 3-cyclohexadiene ring opening C Guerra, L Ayarde-Henríquez, M Duque-Norena, E Chamorro The Journal of Physical Chemistry A 126 (3), 395-405, 2021 | 17 | 2021 |
On the nature of bonding in the photochemical addition of two ethylenes: C–C bond formation in the excited state? C Guerra, L Ayarde-Henriquez, M Duque-Noreña, C Cárdenas, P Pérez, ... Physical Chemistry Chemical Physics 23 (36), 20598-20606, 2021 | 17 | 2021 |
Photochemically induced 1, 3‐butadiene ring‐closure from the topological analysis of the electron localization function viewpoint C Guerra, L Ayarde‐Henríquez, M Duque‐Noreña, E Chamorro ChemPhysChem 23 (16), e202200217, 2022 | 11 | 2022 |
Spin-polarized reactivity indices from density functional theory: theory and applications F De Proft, E Chamorro, P Pérez, M Duque, F De Vleeschouwer, ... | 11 | 2009 |
Unraveling the role of the electron-pair density symmetry in reaction mechanism patterns: the Newman–Kwart rearrangement L Ayarde-Henríquez, C Guerra, M Duque-Noreña, E Chamorro New Journal of Chemistry 46 (25), 12002-12009, 2022 | 10 | 2022 |
Understanding the thermal dehydrochlorination reaction of 1-chlorohexane. Revealing the driving bonding pattern at the planar catalytic reaction center L López, P Ruiz, M Castro, J Quijano, M Duque-Noreña, P Pérez, ... RSC advances 5 (77), 62946-62956, 2015 | 10 | 2015 |
Understanding the Highly Varying pKa of Arylamines. A Perspective from the Average Local Ionization Condensed-to-Atom Framework E Chamorro, M Duque-Norena The Journal of Physical Chemistry A 119 (29), 8156-8162, 2015 | 9 | 2015 |
Theoretical investigation of the selectivity in intramolecular cyclizations of some 2’–aminochalcones to dihydroquinolin–8–ones and indolin–3–ones A Reyes, PA Cuervo, F Orozco, R Abonia, M Duque-Noreña, P Pérez, ... Journal of molecular modeling 19, 3611-3618, 2013 | 9 | 2013 |
On the Notation of Catastrophes in the Framework of Bonding Evolution Theory: Case of Normal and Inverse Electron Demand Diels‐Alder Reactions L Ayarde‐Henríquez, C Guerra, M Duque‐Noreña, E Rincón, P Pérez, ... ChemPhysChem 23 (21), e202200343, 2022 | 8 | 2022 |