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Substituted corannulenes and sumanenes as fullerene receptors. A dispersion-corrected density functional theory study.A DFT study of the Boulton-Katritzky rearrangement of (5R)-4-nitrosobenz[c]isoxazole and its anion: pseudopericyclic reactions with aromatic transition states.An alternative mechanism to explain the ruthenium(II)-catalyzed [2 + 2 + 2] cycloaddition of 1,6-diynes and tricarbonyl compounds.Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons.Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study.Are electrocyclization reactions of (3Z)-1,3,5-hexatrienone and nitrogen derivatives pseudopericyclic? A DFT study.Theoretical characterization of structures and energies of benzene-(H2S)n and (H2S)n (n=1-4) clusters.Study of the interaction in clusters formed by phenol and CH3X (X=CN,F,Cl) molecules.A theoretical study of pericyclic rearrangements catalyzed by lithium.A density functional theory study on the electrocyclization of 1,2,4,6-heptatetraene analogues: converting a pericyclic to a pseudopericyclic reaction.Interaction of aromatic units of amino acids with guanidinium cation: The interplay of π···π, X-H···π, and M+ ···π contacts.Cation···π interaction and microhydration effects in complexes formed by pyrrolidinium cation and aromatic species in amino acid side chains.Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.Carbon-nanorings ([10]CPP and [6]CPPA) as fullerene (C60 and C70) receptors: a comprehensive dispersion-corrected DFT study.Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene.A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics.Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study.A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation-π interaction.Interaction between ions and substituted buckybowls: a comprehensive computational study.Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor-acceptor nanohoopsInfluence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol RadicalsComment on "Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics" by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746.DFT study of pericyclic and pseudopericyclic thermal cheletropic decarbonylations. Evaluation of magnetic propertiesA DFT study of the pericyclic/pseudopericyclic character of cycloaddition reactions of ethylene and formaldehyde to buta-1,3-dien-1-one and derivativesA comparative theoretical study of the pericyclic-pseudopericyclic character in a group of cyclizations of dienylketenes to cyclohexadienonesTheoretical study of the [2+2+2+1] cycloaddition mechanism of enediynes and carbon monoxide catalyzed by rhodiumComment on "a theoretical investigation of the interactions between water molecules and ionic liquids"A DFT study of substituent effects in corannulene dimersInteraction between anions and substituted molecular bowlsA DFT study of the interaction between microhydrated anions and naphthalendiimidesDFT study of the interaction between alkaline cations and molecular bowls derived from fullereneA computational study of the mechanism of the unimolecular elimination of α,β-unsaturated aldehydes in the gas phaseA computational study of anion-modulated cation-π interactionsA MP2 and DFT study of the influence of complexation on the aromatic character of phospholeTheoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidateEffect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interactionA MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?Computational study of the interaction of indole-like molecules with water and hydrogen sulfideInteraction between the guanidinium cation and aromatic amino acidsOn the interaction between the imidazolium cation and aromatic amino acids. A computational study
P50
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P50
description
investigador
@es
researcher
@en
name
Jesús Rodríguez-Otero
@en
Jesús Rodríguez-Otero
@nl
type
label
Jesús Rodríguez-Otero
@en
Jesús Rodríguez-Otero
@nl
prefLabel
Jesús Rodríguez-Otero
@en
Jesús Rodríguez-Otero
@nl
P31
P496
0000-0002-3669-5030