publicações selecionadas
-
artigo académico
- Data-driven, explainable machine learning model for predicting volatile organic compounds’ standard vaporization enthalpy. Chemosphere. 2024
- Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy. Journal of Chemical Information and Modeling. 2023
- 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
-
capítulo de livro