List of works - Joaquín Barroso-Flores

A Redox-Switchable, Allosteric Coordination Complex

scientific article published on 26 October 2018

A mixed DFT-MD methodology for the in silico development of drug releasing macrocycles. Calix and thia-calix[N]arenes as carriers for Bosutinib and Sorafenib

scientific article published on 29 December 2015

A multi-state, allosterically-regulated molecular receptor with switchable selectivity

scientific article published on 09 July 2014

Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS,min) Calculations: The Isoelectric Points of Amino Acids as a Case Study

scientific article published on 10 March 2020

An Allosterically Regulated, Four-State Macrocycle.

scientific article

Calculation of and Its Use as a Descriptor for the Theoretical Calculation of pa Values for Carboxylic Acids

Coordination diversity of aluminum centers molded by triazole based chalcogen ligands.

scientific article

Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of <i>Blastochloris viridis</i>’ Light Harvesting 1-Reaction Center Complex

scientific article published on 29 June 2022

Evolution of the Fenna-Matthews-Olson Complex and Its Quantum Coherence Features. Which Led the Way?

scientific article published on 6 October 2017

Fluorescence decay rate of selected compounds from Eysenhardtia polystachya extracts and their viability as biosensors

scientific article published on 15 July 2019

Hydrophobic unnatural base pairs show a Watson-Crick pairing in micro-second molecular dynamics simulations

scientific article published on 30 September 2019

In Silico Design of Monomolecular Drug Carriers for the Tyrosine Kinase Inhibitor Drug Imatinib Based on Calix- and Thiacalix[n]arene Host Molecules: A DFT and Molecular Dynamics Study.

scientific article

Molecular Group 13 Metallaborates Derived from M-O-M Cleavage Promoted by BH3.

scientific article published on 3 July 2017

Reactivity of electrophilic chlorine atoms due to σ-holes: a mechanistic assessment of the chemical reduction of a trichloromethyl group by sulfur nucleophiles

scientific article published in October 2016

Structural and dynamical instability of DNA caused by high occurrence of d5SICS and dNaM unnatural nucleotides

scientific article published on 10 April 2017

Synthesis, Optical Characterization in Solution and Solid-State, and DFT Calculations of 3-Acetyl and 3-(1′-(2′-Phenylhydrazono)ethyl)-coumarin-(7)-substituted Derivatives

scientific article published in 2022

Theoretical assessment of the selective fluorescence quenching of 1-amino-8-naphthol-3,6-disulfonic acid (H-Acid) complexes with Zn(2+), Cd(2+), and Hg(2+): A DFT and TD-DFT study

scientific article published on 16 December 2014

List of works by Joaquín Barroso-Flores

A Redox-Switchable, Allosteric Coordination Complex

A mixed DFT-MD methodology for the in silico development of drug releasing macrocycles. Calix and thia-calix[N]arenes as carriers for Bosutinib and Sorafenib

A multi-state, allosterically-regulated molecular receptor with switchable selectivity

Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS,min) Calculations: The Isoelectric Points of Amino Acids as a Case Study

An Allosterically Regulated, Four-State Macrocycle.

Calculation of and Its Use as a Descriptor for the Theoretical Calculation of pa Values for Carboxylic Acids

Coordination diversity of aluminum centers molded by triazole based chalcogen ligands.

Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of <i>Blastochloris viridis</i>’ Light Harvesting 1-Reaction Center Complex

Evolution of the Fenna-Matthews-Olson Complex and Its Quantum Coherence Features. Which Led the Way?

Fluorescence decay rate of selected compounds from Eysenhardtia polystachya extracts and their viability as biosensors

Hydrophobic unnatural base pairs show a Watson-Crick pairing in micro-second molecular dynamics simulations

In Silico Design of Monomolecular Drug Carriers for the Tyrosine Kinase Inhibitor Drug Imatinib Based on Calix- and Thiacalix[n]arene Host Molecules: A DFT and Molecular Dynamics Study.

Molecular Group 13 Metallaborates Derived from M-O-M Cleavage Promoted by BH3.

Reactivity of electrophilic chlorine atoms due to σ-holes: a mechanistic assessment of the chemical reduction of a trichloromethyl group by sulfur nucleophiles

Structural and dynamical instability of DNA caused by high occurrence of d5SICS and dNaM unnatural nucleotides

Synthesis, Optical Characterization in Solution and Solid-State, and DFT Calculations of 3-Acetyl and 3-(1′-(2′-Phenylhydrazono)ethyl)-coumarin-(7)-substituted Derivatives

Theoretical assessment of the selective fluorescence quenching of 1-amino-8-naphthol-3,6-disulfonic acid (H-Acid) complexes with Zn(2+), Cd(2+), and Hg(2+): A DFT and TD-DFT study