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  1. Unmasking the halide effect in diastereoselective Grignard reactions applied to C4´ modified nucleoside synthesis

    Article • Nature Communications, February 2025, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  2. Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches

    Article • ACS Omega, January 2025, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  3. DensToolKit2: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields

    Article • The Journal of Chemical Physics, December 2024, American Institute of Physics

    Dr Joaquin Barroso-Flores

  4. Accelerating economic development in Latin America through overcoming access challenges to supercomputing infrastructure

    Article • Nature Computational Science, September 2024, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  5. pKa predictions for arsonic acid derivatives.

    Article • July 2024, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  6. pKa predictions for arsonic acid derivatives.

    Article • July 2024, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  7. pKa predictions for arsonic acid derivatives.

    Article • July 2024, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  8. pKa predictions for arsonic acid derivatives. Contrasting ML and DFT-based models

    Article • July 2024, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  9. Molecular two-point recognition of fructosyl valine and fructosyl glycyl histidine in water by fluorescent Zn(ii)-terpyridine complexes bearing boronic acids

    Article • Dalton Transactions, January 2024, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  10. Optical sensing of l-dihydroxy-phenylalanine in water by a high-affinity molecular receptor involving cooperative binding of a metal coordination bond and boronate–diol

    Article • Dalton Transactions, January 2024, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  11. Cover Feature: N‐(aminobenzyliden)phthalimides as a New Redox Mediator Family for the Selective Indirect Reduction of Benzyl or Allyl Halides (ChemCatChem 15/2023)

    Article • ChemCatChem, July 2023, Wiley

    Dr Joaquin Barroso-Flores

  12. N‐(aminobenzyliden)phthalimides as a New Redox Mediator Family for the Selective Indirect Reduction of Benzyl or Allyl Halides

    Article • ChemCatChem, July 2023, Wiley

    Dr Joaquin Barroso-Flores

  13. Diseño y viabilidad de recursos para enseñar la modelización QSAR en ingeniería química

    Article • Enseñanza de las Ciencias Revista de investigación y experiencias didácticas, June 2023, Universitat Autonoma de Barcelona

    Dr Joaquin Barroso-Flores

  14. Selective Luminescent Chemosensing of Chloride Based on a Cyclometalated Platinum(II) Complex in Water: Crystal Structures, Spectroscopic Studies, Extraction, and Bioimaging

    Article • Inorganic Chemistry, April 2023, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  15. Fluorescence Sensing of Monosaccharides by Bis-boronic Acids Derived from Quinolinium Dicarboxamides: Structural and Spectroscopic Studies

    Article • The Journal of Organic Chemistry, February 2023, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  16. EDA mediated S–N bond coupling of nitroarenes and sodium sulfinate salts

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  17. Seeking the most stable isomer of azahomocubanes

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  18. Water-soluble fluorescent chemosensor for sorbitol based on a dicationic diboronic receptor. Crystal structure and spectroscopic studies

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  19. Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of Blastochloris viridis’ Light Harvesting 1-Reaction Center Complex

    Article • Journal of Chemical Theory and Computation, June 2022, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

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

    Article • Molecules, June 2022, MDPI AG

    Dr Joaquin Barroso-Flores

  21. A boron, nitrogen-containing heterocyclic carbene (BNC) as a redox active ligand: synthesis and characterization of a lithium BNC-aurate complex

    Article • Dalton Transactions, January 2022, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  22. A water-stable luminescent Zn-MOF based on a conjugated π-electron ligand as an efficient sensor for atorvastatin and its application in pharmaceutical samples

    Article • Journal of Materials Chemistry C, January 2022, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  23. Impact of secondary salts, temperature, and pH on the colloidal stability of graphene oxide in water

    Article • Nanoscale Advances, January 2022, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  24. Synthesis of a series of Pd(ii) complexes of the type [Pd(1,10-phen)(SRF)2]: an interesting case of solvatomorphism

    Article • CrystEngComm, January 2022, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  25. Evaluation of Antiproliferative Palladium(II) Complexes of Synthetic Bisdemethoxycurcumin towards In Vitro Cytotoxicity and Molecular Docking on DNA Sequence

    Article • Molecules, July 2021, MDPI AG

    Dr Joaquin Barroso-Flores

  26. Electrochemical reactivity of S-phenacyl-O-ethyl-xanthates in hydroalcoholic (MeOH/H2O 4:1) and anhydrous acetonitrile media

    Article • Electrochimica Acta, June 2021, Elsevier

    Dr Joaquin Barroso-Flores

  27. Chemosensing of neurotransmitters with selectivity and naked eye detection of l-DOPA based on fluorescent Zn(ii)-terpyridine bearing boronic acid complexes

    Article • Dalton Transactions, January 2021, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  28. Proton to hydride umpolung at a phosphonium center via electron relay: a new strategy for main-group based water reduction

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  29. A Digallane Gold Complex with a 12-Electron Auride Center: Synthesis and Computational Studies

    Article • Organometallics, October 2020, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  30. 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

    Article • Journal of Chemical Information and Modeling, February 2020, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

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

    Article • Materials Science and Engineering C, November 2019, Elsevier

    Dr Joaquin Barroso-Flores

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

    Article • Journal of Biomolecular Structure and Dynamics, September 2019, Taylor & Francis

    Dr Joaquin Barroso-Flores

  33. Long range 1H19F coupling through multiple bond in thienopyridines, isoquinolines and 2-aza-carbazoles derivatives

    Article • Journal of Molecular Structure, January 2019, Elsevier

    Dr Joaquin Barroso-Flores

  34. Calculation of VS,max and Its Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids

    Article • Molecules, December 2018, MDPI AG

    Dr Joaquin Barroso-Flores

  35. A Redox-Switchable, Allosteric Coordination Complex

    Article • Journal of the American Chemical Society, October 2018, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  36. Quantification of σ–Holes and Their Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids

    Article • October 2018, MDPI AG

    Dr Joaquin Barroso-Flores

  37. Real-Time Visualization of Cell Membrane Damage Using Gadolinium–Schiff Base Complex-Doped Quantum Dots

    Article • ACS Applied Materials & Interfaces, September 2018, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  38. Piperazine-based HIV-1 entry inhibitors: Massive in silico library design and screening for gp120 attachment inhibitors

    Article • May 2018, Cold Spring Harbor Laboratory Press

    Dr Joaquin Barroso-Flores

  39. Spectroscopical UV-Vis implications of an intramolecular η2 -Mg coordination in bacteriochlorophyll-a from the Fenna-Matthews-Olson complex

    Article • International Journal of Quantum Chemistry, May 2018, Wiley

    Dr Joaquin Barroso-Flores

  40. An Allosterically Regulated, Four-State Macrocycle

    Article • Inorganic Chemistry, January 2018, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

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

    Article • ACS Central Science, October 2017, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

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

    Article • Inorganic Chemistry, July 2017, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

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

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  44. Ab Initio Modeling of Friction Reducing Agents Shows Quantum Mechanical Interactions Can Have Macroscopic Manifestation

    Article • The Journal of Physical Chemistry A, November 2016, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores, Armando Gama Goicochea

  45. ChemInform Abstract: Synthesis and Crystal Structures of Stable 4-Aryl-2-(trichloromethyl)-1,3-diaza-1,3-butadienes.

    Article • ChemInform, November 2016, Wiley

    Dr Joaquin Barroso-Flores

  46. Aromatization of pyridinylidenes into pyridines is inhibited by exocyclic delocalization. A theoretical mechanistic assessment

    Article • Tetrahedron, July 2016, Elsevier

    Dr Joaquin Barroso-Flores

  47. In silico design of calixarene-based arsenic acid removal agents

    Article • Journal of Inclusion Phenomena and Macrocyclic Chemistry, April 2016, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  48. Synthesis and Crystal Structures of Stable 4-Aryl-2-(trichloromethyl)-1,3-diaza-1,3-butadienes

    Article • Synthesis, April 2016, Thieme Publishing Group

    Dr Joaquin Barroso-Flores

  49. CCl3 is transformed into CH3 because Cl is not electrically negative but positive

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  50. Computational design of drug delivery molecules

    Article • Journal of Computational Chemistry, December 2015, Wiley

    Dr Joaquin Barroso-Flores

  51. Sensitive water-soluble fluorescent chemosensor for chloride based on a bisquinolinium pyridine-dicarboxamide compound

    Article • Sensors and Actuators B Chemical, December 2015, Elsevier

    Dr Joaquin Barroso-Flores

  52. Synthesis and Crystal Structure of the First Selenonyl Bis(carboxylate) SeO2(O2CCH3)2

    Article • European Journal of Inorganic Chemistry, June 2015, Wiley

    Dr Joaquin Barroso-Flores

  53. 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

    Article • The Journal of Physical Chemistry A, December 2014, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  54. A Multi-State, Allosterically-Regulated Molecular Receptor With Switchable Selectivity

    Article • Journal of the American Chemical Society, July 2014, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  55. Calix[n]arene-based drug carriers: A DFT study of their electronic interactions with a chemotherapeutic agent used against leukemia

    Article • Computational and Theoretical Chemistry, May 2014, Elsevier

    Dr Joaquin Barroso-Flores

  56. 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

    Article • Journal of Chemical Theory and Computation, February 2014, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  57. Selective Optical Sensing of Hg(II) in Aqueous Media by H-Acid/SBA-15: A Combined Experimental and Theoretical Study

    Article • The Journal of Physical Chemistry C, May 2013, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores, Profossor Alireza Badiei

  58. Molecular Heterobimetallic Aluminoxanes and Aluminoxane Sulfides Containing Group 4 Metals

    Article • European Journal of Inorganic Chemistry, April 2013, Wiley

    Dr Joaquin Barroso-Flores

  59. ChemInform Abstract: Synthesis of New γ-Lactones from Preactivated Monosubstituted Pyrazines and TMS-Ketene Acetals.

    Article • ChemInform, October 2012, Wiley

    Dr Joaquin Barroso-Flores

  60. Synthesis of new γ-lactones from preactivated monosubstituted pyrazines and TMS–ketene acetals

    Article • Canadian Journal of Chemistry, May 2012, Canadian Science Publishing

    Dr Joaquin Barroso-Flores, Dr. José G López-Cortés

  61. Ab initio calculations of electronic interactions in inclusion complexes of calix- and thiacalix[n]arenes and block s cations

    Article • Journal of Inclusion Phenomena and Macrocyclic Chemistry, April 2012, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  62. Coordination Diversity of Aluminum Centers Molded by Triazole Based Chalcogen Ligands

    Article • Inorganic Chemistry, July 2009, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  63. Influence of intramolecular Sn–chalcogen interactions on the conformational preferences for three diorganotin(IV) xanthates

    Article • Journal of Organometallic Chemistry, November 2006, Elsevier

    Dr Joaquin Barroso-Flores

  64. Phosphane-free C–C Heck couplings catalyzed by Pd(II) fluorinated aniline complexes of the type trans-[PdCl2(NH2ArF)2]

    Article • Journal of Molecular Catalysis A Chemical, March 2006, Elsevier

    Dr Joaquin Barroso-Flores, Professor David Morales-Morales

  65. Synthesis of the anisobidentate compound bis(2-amino-cyclopent-1-ene-carbodithioate)diethyltin (IV). Experimental and theoretical study

    Article • Journal of Organometallic Chemistry, June 2004, Elsevier

    Dr Joaquin Barroso-Flores