about
New dual descriptor for chemical reactivityThe Woodward-Hoffmann rules reinterpreted by conceptual density functional theoryDouble Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions.High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation.A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs.Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol.A detailed look at the reaction mechanisms of substituted carbenes with water.Synthesis of dihydronaphthofurandiones and dihydrofuroquinolinediones with trypanocidal activity and analysis of their stereoelectronic properties.The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis.Ab initio study of cubyl chains and networks.In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity.Reaction force analysis of solvent effects in the addition of HCl to propene.Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefins.Theoretical study of cytosine deamination from the perspective of the reaction force analysis.The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective.The mechanism of double proton transfer in dimers of uracil and 2-thiouracil--the reaction force perspective.Photophysics and photochemistry of nalidixic acid.The catalytic effect of the NH3 base on the chemical events in the caryolene-forming carbocation cascade.The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study.ETS-NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water.Insights into the Mechanism of Ground and Excited State Double Proton Transfer Reaction in Formic Acid Dimer.Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations.Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane.The Role of Co-Activation and Ligand Functionalization in Neutral Methallyl Nickel(II) Catalysts for Ethylene Oligomerization and Polymerization.XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011.About the electronic and photophysical properties of iridium(III)-pyrazino[2,3-f][1,10]-phenanthroline based complexes for use in electroluminescent devices.Reaction electronic flux and its role in DNA intramolecular proton transfers.Chemical potential and reaction electronic flux in symmetry controlled reactions.In pursuit of negative Fukui functions: molecules with very small band gaps.Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms.A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs.The reaction force and the transition region of a reaction.Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant.Structure and medium effects on the photochemical behavior of nonfluorinated quinolone antibiotics.An extension of the Marcus equation: the Marcus potential energy function.Theoretical analysis of C-F bond cleavage mediated by cob[I]alamin-based structures.Electropolymerization of 3',4'-disubstituted 2,2':5',2″-terthiophene derivatives. A theoretical and photovoltaic characterization.How does Pin1 catalyze the cis-trans prolyl peptide bond isomerization? A QM/MM and mean reaction force study.Intramolecular interactions along the reaction path of keto–enol tautomerism: Fukui functions as local softnesses and charges as local hardnessesInsights on the mechanism of proton transfer reactions in amino acids
P50
Q28251793-0FECA372-CC0D-4274-ADE7-A0C4154A7D49Q28258272-661C77EF-5161-4D9B-9BD4-A3802FDB365AQ38736963-706EE381-4CCE-448A-B06C-51D62758DA51Q38902261-6C649F48-D5BF-4D39-80E2-D88FDA2D214BQ41155344-C3B4282C-F8EB-42D2-82D3-9D72AE93946CQ43573410-26E8B411-CC44-403F-B462-16DD2C982991Q44841403-1AB3E2B7-9573-4A51-8F7E-4A2BC65C70A1Q44841551-1025DD6B-383B-46AC-A5A9-1A72C4FB7C6CQ45097716-02D35BFB-3B07-4C0B-B5D6-520A86EEDC1DQ45139910-53C3F2A9-4259-40E1-BB1E-344A09E20A55Q45733524-C27AC3D2-6C0D-4C36-BB15-11E788459A9CQ46044551-2FEC6539-50BC-4837-BD3F-E3E32A891D49Q46203815-56988325-DB66-40AC-96BA-E99AEDB89836Q46312076-210F93F6-F3DD-446C-8DEB-9BD1603FFFB4Q46441614-48AC57BA-AF7B-4A8F-B93B-0148CEE30F35Q46446041-9C693ED7-5DF3-4A6D-BA8C-95AF7DA49883Q46656070-29EFE5E5-DCF6-4DF3-AFE5-49B7024E20C8Q46940521-5BDF3DB0-5BD8-464E-859F-42F121B8A622Q47682206-5DE83F0C-9392-4AB4-A45D-098309BC9F14Q47967737-BEF34B4D-D6B1-4968-A158-35CC093C26FBQ48048581-9BFB26B3-89BC-4A33-BA37-BD2D31B27C18Q48051696-F0A5569B-E4C3-4183-B5DB-3C6D8427854DQ48058878-A6C600C9-C672-4E90-A14B-FA783049D4F8Q48060901-6CC3CB7C-8AE1-41EF-B008-27E4BE6DE89BQ48265247-39B59128-9577-40C8-90A7-83E60D4D8BF9Q50208686-80756F31-A158-4E3A-8F5E-2543DADE769CQ50633930-433F6F75-1282-45D4-BC59-7847B7B57251Q50636870-CBA6DC11-0E82-48D8-B5FF-A04D8C74F6E1Q51107949-71C53D89-6DC6-45A3-9B8B-06A1BA54F0D6Q51705892-D5F239B9-7976-433E-8398-C9EDAA88B97EQ51837860-633138A0-23E4-43E4-97C3-6A3E69AB8055Q51860000-03A518C7-AD85-4DB8-BCA7-18D4FA9C4F46Q51861207-AE7C6D1D-A190-4B8F-AA60-1C52B2E22FA1Q51927961-64BC7383-A5D9-4B01-8A7A-D00203A64653Q52382052-D26E5D6C-254C-41C9-998C-E45B20B497D6Q52541354-78F04D8F-34C6-4B06-A6B3-12B8F466E051Q52704126-60005397-0EEC-432A-A68D-28E85BBF6B44Q53333417-55A903DA-A94F-408B-9D3A-8D9ACBDC348DQ57310995-3D8D801E-1C8F-429E-911D-529D0B843233Q58093049-C44ACB95-086B-4486-BBCD-8062CFB56009
P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Alejandro Toro-Labbe
@ast
Alejandro Toro-Labbe
@en
Alejandro Toro-Labbe
@es
Alejandro Toro-Labbe
@nl
Alejandro Toro-Labbe
@sl
type
label
Alejandro Toro-Labbe
@ast
Alejandro Toro-Labbe
@en
Alejandro Toro-Labbe
@es
Alejandro Toro-Labbe
@nl
Alejandro Toro-Labbe
@sl
prefLabel
Alejandro Toro-Labbe
@ast
Alejandro Toro-Labbe
@en
Alejandro Toro-Labbe
@es
Alejandro Toro-Labbe
@nl
Alejandro Toro-Labbe
@sl
P1053
J-5026-2013
P106
P1153
7003567854
P21
P2456
P31
P3829
P496
0000-0001-9906-2153