publicações selecionadas
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artigo académico
- Data-driven, explainable machine learning model for predicting volatile organic compounds’ standard vaporization enthalpy. Chemosphere. 2024
- Quinoline-based hydrazones for biocide detection: Machine learning-aided design of new TBT chemosensors. Dyes and Pigments. 2024
- Designing Antitrypanosomal and Antileishmanial BODIPY Derivatives: A Computational and In Vitro Assessment. Biomolecules. 2024
- Correction to “Machine Learning-Assisted Optimization of Drug Combinations in Zeolite-Based Delivery Systems for Melanoma Therapy”. ACS Applied Materials and Interfaces. 2024
- Machine Learning-Assisted Optimization of Drug Combinations in Zeolite-Based Delivery Systems for Melanoma Therapy. ACS Applied Materials and Interfaces. 2024
- Navigating Epoxidation Complexity: Building a Data Science Toolbox to Design Vanadium Catalysts. New Journal of Chemistry. 2024
- Electron density analysis on the alpha acidity of nitriles. Theoretical Chemistry Accounts. 2023
- Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy. Journal of Chemical Information and Modeling. 2023
- Systematic Development of Vanadium Catalysts for Sustainable Epoxidation of Small Alkenes and Allylic Alcohols. International Journal of Molecular Sciences. 2023
- Machine Learning Modeling and Insights into the Structural Foundations of Polymyxin-like Antimicrobials. Journal of Chemical Information and Modeling. 2023
- TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes 2021
- Salt Separation from Water using Graphene Oxide Nanochannels: A Molecular Dynamics Simulation Study. Desalination. 2019
- Improving Vibrational Mode Interpretation Using Bayesian Regression. Journal of Chemical Theory and Computation. 2019
- Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study. Journal of Molecular Liquids. 2018
- Exploring rare chemical phenomena using fractional nuclear charges: The cis- effect in N2 F2. International Journal of Quantum Chemistry. 2018
- Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study. Physical Chemistry Chemical Physics. 2018
- Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study. Inorganic Chemistry. 2017
- Strengths,weaknesses, opportunities and threats: Computational studies of Mn-and Fe-catalyzed epoxidations. Catalysts. 2017
- Hypoxia enhances the malignant nature of bladder cancer cells and concomitantly antagonizes protein O-glycosylation extension. Oncotarget. 2016
- Interactions in the ionic liquid [EMIM][FAP]: A coupled experimental and computational analysis. Physical Chemistry Chemical Physics. 2016
- Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study. Inorganic Chemistry. 2016
- Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold. Theoretical Chemistry Accounts. 2015
- Simple descriptors for assessing the outcome of aza-Diels-Alder reactions. Nanoscale. 2015
- Charge distribution in Mn(salen) complexes. International Journal of Quantum Chemistry. 2014
- Effects of axial coordination on immobilized Mn(salen) catalysts. ACS Applied Polymer Materials. 2014
- Principal component analysis of Mn(salen) catalysts. Physical Chemistry Chemical Physics. 2014
- Aza-Diels-Alder addition of cyclopentadiene to propynyliminoglyoxylates. Computational and Theoretical Chemistry. 2013
- Challenging the limits of detection of sialylated Thomsen-Friedenreich antigens by in-gel deglycosylation and nano-LC-MALDI-TOF-MS. Electrophoresis. 2013
- 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, 167101 (2011)]. Journal of Chemical Physics. 2011
- Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides. Chemmedchem. 2011
- Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional. Journal of Chemical Physics. 2010
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artigo de conferência
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capítulo de livro
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documento
- In Silico Development Of Novel Polymyxin B Derivatives: QSAR Models Of Antimicrobial Activity 2023
- A computer vision approach in identifying foam consoilidation 2022
- In Silico Development of Novel Polymixin B Derivatives: QSAR models of Antimicrobial Activity 2022
- Design and Deployment of Data Science Frameworks for Machine Learning Algorithms to Predict Molar Entropies 2022
- Bias-Variation trade-off in Machine-Learning modelling of the Jacobsen epoxidation process 2021
- Optimizing Reaction Conditions from Machine Learning Models 2021
- Metabolomics, Transcriptomics and Functional Glycomics Reveals Bladder Cancer Cells Plasticity and Enhanced Aggressiveness Facing Hypoxia and Glucose Deprivation 2021
- CPD - Complex Partial Dependence for Scikit-learn 2021
- Tandem Random Forests - Monte Carlo optimization of Nitro-arene catalytic reduction 2020
- PlasCO2 - Green CO2 Technologies for the Cleaning of Plastics in Museums and Heritage Collections 2019
- Photophysical properties of beta-naphthol pigments 2018
- Hypoxia enhances the malignant nature of bladder cancer cells and concomitantly antagonizes protein O-glycosylation 2018
- Photophysical properties of ß-naphthol pigments in plastics 2018
- SensArt: Low-Cost SENSor Development for Preventive Conservation of Cultural ARTefacts 2018
- Computational Chemistry in Cultural Heritage: Theoretical Predictions of Vibrational Spectra for Alizarin Lakes 2017
- GreenClean: Innovative green technologies for the cleaning of modern synthetics in museum and heritage collections 2016
- Dissecting the Jacobsen Catalysts Using Principal Component Analysis 2014
- Time versus Accuracy: Truncation Effects on the Theoretical Study of the Jacobsen Catalyst 2011
- Vanadyl(IV) Acetylacetonate Interactions with terc-Butylhydroperoxide and Geraniol 2010
- IRC4Orca - An Implementation of Morokuma's IRC method for the Orca Electronic Structure Software package
- Machine Learning Modeling and Insights into the Structural Foundations of Polymyxin-like Antimicrobials
- Multilevel Plasticity and Altered Glycosylation Drive Aggressiveness in Hypoxic and Glucose-Deprived Bladder Cancer Cells
- TMtopo - Properties and Quantum Topological Descriptors for Transition Metal Complexes
- vibAnalysis - Tools for performing vibrational analysis on molecular systems
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teses