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A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs.Understanding the mechanism of non-polar Diels-Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms.Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory.Global and local chemical reactivities of mutagen X and simple derivatives.A combined experimental and theoretical study of the polar [3 + 2] cycloaddition of electrophilically activated carbonyl ylides with aldehydes and imines.An understanding of the electrophilic/nucleophilic behavior of electro-deficient 2,3-disubstituted 1,3-butadienes in polar diels-alder reactions. A density functional theory study.On the intrinsic reactivity index for electrophilicity/nucleophilicity responses.Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softness.Universal mathematical identities in density functional theory: results from three different spin-resolved representations.Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory.Borazine: to be or not to be aromaticIsoelectronic and isolobal O, CH2, CH3+ and BH3 as electron pairs; similarities between molecular and solid-state chemistryUnraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MXOn the electron flow sequence driving the hydrometallation of acetylene by lithium hydrideReaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane RearrangementIntrinsic relative nucleophilicity of indolesMechanisms for homogeneous and heterogeneous formation of methane during the carbon–hydrogen reaction over zigzag edge sitesUnderstanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory studyDual Emission of a Novel (P,N) ReI Complex: A Computational and Experimental Study on [P,N-{(C6H5)2(C5H4N)P}Re(CO)3Br]Structural and photophysical properties of [(CO)3(phen)Re(μ-Br)Re(phen)(CO)3]+[(CO)3Re(μ-Br)3Re(CO)3]−: Where does its luminescence come from?Understanding the Highly Varying pKa of Arylamines. A Perspective from the Average Local Ionization Condensed-to-Atom FrameworkUnderstanding the thermal dehydrochlorination reaction of 1-chlorohexane. Revealing the driving bonding pattern at the planar catalytic reaction centerTheoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracilUnderstanding the thermal [1s,5s] hydrogen shift isomerization of ocimeneIntrinsic Relative Scales of Electrophilicity and NucleophilicityOn the nature of Parr functions to predict the most reactive sites along organic polar reactionsTheoretical investigation of the selectivity in intramolecular cyclizations of some 2’–aminochalcones to dihydroquinolin–8–ones and indolin–3–onesIntrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radicalTheoretical Analysis of Substituted Diels - Alder Reagents to Determine the Polar or Non Polar Character of the ReactionGlobal and local reactivity of N-heterocyclic carbenes with boron and phosphorus atoms: An analysis based on spin polarized density functional frameworkA comparison between theoretical and experimental models of electrophilicity and nucleophilicityA condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutionsAn Analysis of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of BenzonitrileN-Oxides Based on Global and Local Electrophilicity and Nucleophilicity IndicesFurther relationships between theoretical and experimental models of electrophilicity and nucleophilicityA further exploration of a nucleophilicity index based on the gas-phase ionization potentialsDual descriptors within the framework of spin-polarized density functional theoryUnderstanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†Global and local reactivity of simple substituted nitrenes and phosphinidenes within the spin-polarized density functional theory frameworkNuclear Fukui functions from nonintegral electron number calculations
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Eduardo Chamorro
@ast
Eduardo Chamorro
@en
Eduardo Chamorro
@es
Eduardo Chamorro
@nl
Eduardo Chamorro
@sl
type
label
Eduardo Chamorro
@ast
Eduardo Chamorro
@en
Eduardo Chamorro
@es
Eduardo Chamorro
@nl
Eduardo Chamorro
@sl
altLabel
Eduardo E. Chamorro
@en
prefLabel
Eduardo Chamorro
@ast
Eduardo Chamorro
@en
Eduardo Chamorro
@es
Eduardo Chamorro
@nl
Eduardo Chamorro
@sl
P108
P1053
B-4286-2009
P106
P1153
6603683731
P21
P2381
P31
P3829
P496
0000-0002-9200-9859