All Stories

  1. Inverse ligand design: a generative data-driven model for optimizing vanadyl-based epoxidation catalysts

    Article • Journal of Catalysis, November 2025, Elsevier

    Filipe Teixeira

  2. Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation

    Article • Journal of Chemical Information and Modeling, June 2025, American Chemical Society (ACS)

    Filipe Teixeira

  3. Enzymatic Degradation of Ochratoxin A: The Role of Ultra-Pure Water

    Article • Foods, January 2025, MDPI AG

    Filipe Teixeira

  4. Quinoline-based hydrazones for biocide detection: Machine learning-aided design of new TBT chemosensors

    Article • Dyes and Pigments, June 2024, Elsevier

    Filipe Teixeira

  5. Data-Driven, Explainable Machine Learning Model for Predicting Volatile Organic Compounds’ Standard Vaporization Enthalpy

    Article • Chemosphere, May 2024, Elsevier

    M. Natalia D. S. Cordeiro, Filipe Teixeira

  6. Designing Antitrypanosomal and Antileishmanial BODIPY Derivatives: A Computational and In Vitro Assessment

    Article • Molecules, April 2024, MDPI AG

    Filipe Teixeira

  7. Machine Learning-Assisted Optimization of Drug Combinations in Zeolite-Based Delivery Systems for Melanoma Therapy

    Article • ACS Applied Materials & Interfaces, January 2024, American Chemical Society (ACS)

    Professor Isabel Correia Neves, Filipe Teixeira, Cristina Aguiar

  8. Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts

    Article • New Journal of Chemistry, January 2024, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro, Filipe Teixeira

  9. A Game with a Purpose: Designing Structural Modifications in Polymyxin B to Face Multi-Drug Resistant Bacteria

    Article • December 2023, MDPI AG

    Filipe Teixeira

  10. Multilevel Plasticity and Altered Glycosylation Drive Aggressiveness in Hypoxic and Glucose-Deprived Bladder Cancer Cells

    Article • October 2023, Cold Spring Harbor Laboratory Press

    Filipe Teixeira

  11. Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

    Article • Journal of Chemical Information and Modeling, August 2023, American Chemical Society (ACS)

    M. Natalia D. S. Cordeiro, Filipe Teixeira

  12. Electron density analysis on the alpha acidity of nitriles

    Article • Theoretical Chemistry Accounts, August 2023, Springer Science + Business Media

    Filipe Teixeira

  13. Systematic Development of Vanadium Catalysts for Sustainable Epoxidation of Small Alkenes and Allylic Alcohols

    Article • International Journal of Molecular Sciences, August 2023, MDPI AG

    M. Natalia D. S. Cordeiro, Filipe Teixeira

  14. Machine Learning Modeling and Insights into the Structural Foundations of Polymyxin-like Antimicrobials

    Article • March 2023, American Chemical Society (ACS)

    Filipe Teixeira

  15. TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes

    Article • February 2021, American Chemical Society (ACS)

    Filipe Teixeira

  16. Metabolomics, Transcriptomics and Functional Glycomics Reveals Bladder Cancer Cells Plasticity and Enhanced Aggressiveness Facing Hypoxia and Glucose Deprivation

    Article • February 2021, Cold Spring Harbor Laboratory Press

    Filipe Teixeira

  17. Supported Vanadium Catalysts: Heterogeneous Molecular Complexes, Electrocatalysis and Biomass Transformation

    Article • November 2020, Royal Society of Chemistry

    M. Natalia D. S. Cordeiro, Dr Clara Pereira, Filipe Teixeira

  18. Salt separation from water using graphene oxide nanochannels: A molecular dynamics simulation study

    Article • Desalination, June 2019, Elsevier

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  19. Improving Vibrational Mode Interpretation Using Bayesian Regression

    Article • Journal of Chemical Theory and Computation, December 2018, American Chemical Society (ACS)

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  20. Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study

    Article • Journal of Molecular Liquids, October 2018, Elsevier

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  21. Exploring rare chemical phenomena using fractional nuclear charges: The cis- effect in N2 F2

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

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  22. Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  23. Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study

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

    Professor Cristina Freire, Filipe Teixeira, M. Natalia D. S. Cordeiro

  24. Strengths, Weaknesses, Opportunities and Threats: Computational Studies of Mn- and Fe-Catalyzed Epoxidations

    Article • Catalysts, December 2016, MDPI AG

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  25. Hypoxia enhances the malignant nature of bladder cancer cells and concomitantly antagonizes protein O-glycosylation extension

    Article • Oncotarget, September 2016, Impact Journals, LLC

    Filipe Teixeira, Professor Luis Lima

  26. Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study

    Article • Inorganic Chemistry, April 2016, American Chemical Society (ACS)

    Professor Cristina Freire, Filipe Teixeira, M. Natalia D. S. Cordeiro

  27. Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis

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

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  28. Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold

    Article • Theoretical Chemistry Accounts, May 2015, Springer Science + Business Media

    Filipe Teixeira, José Gomes, M. Natalia D. S. Cordeiro

  29. Simple descriptors for assessing the outcome of aza-Diels–Alder reactions

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  30. Effects of Axial Coordination on Immobilized Mn(salen) Catalysts

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

    Filipe Teixeira, Professor Cristina Freire, M. Natalia D. S. Cordeiro

  31. Charge distribution in Mn(salen) complexes

    Article • International Journal of Quantum Chemistry, January 2014, Wiley

    Ricardo Mosquera, Professor Cristina Freire, Filipe Teixeira, M. Natalia D. S. Cordeiro

  32. Principal component analysis of Mn(salen) catalysts

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Filipe Teixeira, Professor Cristina Freire, M. Natalia D. S. Cordeiro

  33. Challenging the limits of detection of sialylated Thomsen-Friedenreich antigens by in-gel deglycosylation and nano-LC-MALDI-TOF-MS

    Article • Electrophoresis, July 2013, Wiley

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  34. Aza-Diels–Alder addition of cyclopentadiene to propynyliminoglyoxylates

    Article • Computational and Theoretical Chemistry, May 2013, Elsevier

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  35. Response to “Comment on ‘Uncertainties in scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional’” [J. Chem. Phys. 134, ...

    Article • The Journal of Chemical Physics, April 2011, American Institute of Physics

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  36. Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides

    Article • ChemMedChem, January 2011, Wiley

    Professor Fernanda Borges, Filipe Teixeira, M. Natalia D. S. Cordeiro

  37. Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

    Article • The Journal of Chemical Physics, September 2010, American Institute of Physics

    Filipe Teixeira, M. Natalia D. S. Cordeiro

  38. Stereoselectivity of the aza-Diels–Alder reaction between cyclopentadiene and protonated phenylethylimine derived from glyoxylates. A density functional theory study

    Article • Chemical Physics Letters, July 2009, Elsevier

    Filipe Teixeira, M. Natalia D. S. Cordeiro