List of works - Jesús Rodríguez-Otero

A Computational Study of Anion-Modulated Cation−π Interactions ⬇️

scientific article published on May 14, 2012

A DFT study of substituent effects in corannulene dimers

scientific article published on 24 October 2011

A DFT study of the Boulton-Katritzky rearrangement of (5R)-4-nitrosobenz[c]isoxazole and its anion: pseudopericyclic reactions with aromatic transition states.

scientific article published in October 2004

A DFT study of the interaction between microhydrated anions and naphthalendiimides

scientific article published on 12 December 2011

A DFT study of the pericyclic/pseudopericyclic character of cycloaddition reactions of ethylene and formaldehyde to buta-1,3-dien-1-one and derivatives

scientific article published on 01 June 2005

A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

scientific article published on 02 September 2010

A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole ⬇️

scientific article published on May 20, 2011

A comparative theoretical study of the pericyclic-pseudopericyclic character in a group of cyclizations of dienylketenes to cyclohexadienones

scientific article published on 24 March 2007

A computational study of the mechanism of the unimolecular elimination of α,β-unsaturated aldehydes in the gas phase

scientific article published on 29 March 2010

A density functional theory study on the electrocyclization of 1,2,4,6-heptatetraene analogues: converting a pericyclic to a pseudopericyclic reaction.

scientific article published in October 2005

A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics

scientific article published on 26 September 2017

A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation-π interaction.

scientific article published on 10 April 2017

A theoretical study of pericyclic rearrangements catalyzed by lithium.

scientific article published on 20 May 2008

A theoretical study of ternary indole-cation-anion complexes

scientific article published on 01 December 2014

A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cationπ interactions in extended aromatic systems

scientific article published on 01 May 2016

Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene.

scientific article published on 2 June 2007

An alternative mechanism to explain the ruthenium(II)-catalyzed [2 + 2 + 2] cycloaddition of 1,6-diynes and tricarbonyl compounds.

scientific article published in August 2009

Are electrocyclization reactions of (3Z)-1,3,5-hexatrienone and nitrogen derivatives pseudopericyclic? A DFT study.

scientific article published in May 2005

Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor-acceptor nanohoops

scientific article published on 01 November 2018

Carbon-nanorings ([10]CPP and [6]CPPA) as fullerene (C60 and C70) receptors: a comprehensive dispersion-corrected DFT study.

scientific article published on 14 November 2016

Cation···π interaction and microhydration effects in complexes formed by pyrrolidinium cation and aromatic species in amino acid side chains.

scientific article published in May 2014

Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study.

scientific article

Comment 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.

scientific article

Comment on "a theoretical investigation of the interactions between water molecules and ionic liquids"

scientific article published on 01 October 2008

Computational study of the interaction of indole-like molecules with water and hydrogen sulfide

scientific article published on 01 October 2011

Curvature and size effects hinder halogen bonds with extended π systems

scientific article published on 25 September 2020

DFT Study of the Interaction between Alkaline Cations and Molecular Bowls Derived from Fullerene ⬇️

scientific article published on 08 March 2011

DFT and MP2 study of the interaction between corannulene and alkali cations ⬇️

scientific article published on October 21, 2012

DFT study of pericyclic and pseudopericyclic thermal cheletropic decarbonylations. Evaluation of magnetic properties

scientific article published on 01 November 2003

Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods

scientific article published on 26 October 2017

Effect of stepwise microhydration on the guanidinium···π interaction

scientific article published on 02 April 2014

Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction

scientific article published on 08 September 2012

Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes

scientific article published on 18 July 2019

Fullerene recognition with molecular tweezers made up of efficient buckybowls: a dispersion-corrected DFT study

scientific article published on 01 May 2015

Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes

scientific article published on 01 April 2018

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

scientific article published on 21 May 2018

Interaction between anions and substituted molecular bowls

scientific article published on 08 November 2011

Interaction between ions and substituted buckybowls: a comprehensive computational study.

scientific article

Interaction between the guanidinium cation and aromatic amino acids

scientific article published on 01 November 2014

Interaction of anions with substituted buckybowls. The anion's nature and solvent effects

scientific article published on 23 July 2014

Interaction of aromatic units of amino acids with guanidinium cation: The interplay of π···π, X-H···π, and M+ ···π contacts

scientific article published on 25 April 2014

On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems

scientific article published on 17 August 2018

On the interaction between the imidazolium cation and aromatic amino acids. A computational study

scientific article published on 25 June 2015

Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons.

scientific article published in June 2009

Study of the interaction in clusters formed by phenol and CH3X (X=CN,F,Cl) molecules.

scientific article published in May 2008

Substituted corannulenes and sumanenes as fullerene receptors. A dispersion-corrected density functional theory study

scientific article published on 19 September 2014

Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study.

scientific article published in March 2015

The relative position of π-π interacting rings notably changes the nature of the substituent effect

scientific article published on 22 May 2020

Theoretical characterization of structures and energies of benzene-(H2S)n and (H2S)n (n=1-4) clusters.

scientific article published in May 2005

Theoretical study of the [2+2+2+1] cycloaddition mechanism of enediynes and carbon monoxide catalyzed by rhodium

scientific article published on 20 February 2008

Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate

scientific article published on 14 August 2012

List of works by Jesús Rodríguez-Otero

A Computational Study of Anion-Modulated Cation−π Interactions ⬇️

A DFT study of substituent effects in corannulene dimers

A DFT study of the Boulton-Katritzky rearrangement of (5R)-4-nitrosobenz[c]isoxazole and its anion: pseudopericyclic reactions with aromatic transition states.

A DFT study of the interaction between microhydrated anions and naphthalendiimides

A DFT study of the pericyclic/pseudopericyclic character of cycloaddition reactions of ethylene and formaldehyde to buta-1,3-dien-1-one and derivatives

A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole ⬇️

A comparative theoretical study of the pericyclic-pseudopericyclic character in a group of cyclizations of dienylketenes to cyclohexadienones

A computational study of the mechanism of the unimolecular elimination of α,β-unsaturated aldehydes in the gas phase

A density functional theory study on the electrocyclization of 1,2,4,6-heptatetraene analogues: converting a pericyclic to a pseudopericyclic reaction.

A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics

A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation-π interaction.

A theoretical study of pericyclic rearrangements catalyzed by lithium.

A theoretical study of ternary indole-cation-anion complexes

A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cationπ interactions in extended aromatic systems

Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene.

An alternative mechanism to explain the ruthenium(II)-catalyzed [2 + 2 + 2] cycloaddition of 1,6-diynes and tricarbonyl compounds.

Are electrocyclization reactions of (3Z)-1,3,5-hexatrienone and nitrogen derivatives pseudopericyclic? A DFT study.

Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor-acceptor nanohoops

Carbon-nanorings ([10]CPP and [6]CPPA) as fullerene (C60 and C70) receptors: a comprehensive dispersion-corrected DFT study.

Cation···π interaction and microhydration effects in complexes formed by pyrrolidinium cation and aromatic species in amino acid side chains.

Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study.

Comment 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.

Comment on "a theoretical investigation of the interactions between water molecules and ionic liquids"

Computational study of the interaction of indole-like molecules with water and hydrogen sulfide

Curvature and size effects hinder halogen bonds with extended π systems

DFT Study of the Interaction between Alkaline Cations and Molecular Bowls Derived from Fullerene ⬇️

DFT and MP2 study of the interaction between corannulene and alkali cations ⬇️

DFT study of pericyclic and pseudopericyclic thermal cheletropic decarbonylations. Evaluation of magnetic properties

Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods

Effect of stepwise microhydration on the guanidinium···π interaction

Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction

Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes

Fullerene recognition with molecular tweezers made up of efficient buckybowls: a dispersion-corrected DFT study

Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

Interaction between anions and substituted molecular bowls

Interaction between ions and substituted buckybowls: a comprehensive computational study.

Interaction between the guanidinium cation and aromatic amino acids

Interaction of anions with substituted buckybowls. The anion's nature and solvent effects

Interaction of aromatic units of amino acids with guanidinium cation: The interplay of π···π, X-H···π, and M+ ···π contacts

On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems

On the interaction between the imidazolium cation and aromatic amino acids. A computational study

Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons.

Study of the interaction in clusters formed by phenol and CH3X (X=CN,F,Cl) molecules.

Substituted corannulenes and sumanenes as fullerene receptors. A dispersion-corrected density functional theory study

Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study.

The relative position of π-π interacting rings notably changes the nature of the substituent effect

Theoretical characterization of structures and energies of benzene-(H2S)n and (H2S)n (n=1-4) clusters.

Theoretical study of the [2+2+2+1] cycloaddition mechanism of enediynes and carbon monoxide catalyzed by rhodium

Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate