Computer Modelling as a Predictive Tool in Materials and Catalytic Science

Machine learning approaches for accelerated catalyst discovery

Hydrogenation of CO2 to Methanol Using Ruthenium-Triphos Catalyst: Complete Free Energy Profile and Microkinetic Analysis

Computational study of CO2 reduction reaction with a molecular manganese complex generating acetic acid

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Structural Puzzles

Decision trees for coordination chirality in metal complexes

Predicting Glycosyl Hydrolase Interactions and Components using Advanced Machine Learning Techniques

Applications of machine learning to chemistry: new Hammett’s constants, sensitivity of energetic materials and organic photovoltaics

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Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape

Simulação Computacional de Catálise e Inibição enzimática

In silico investigation of the role of halogen bonds in the design of 5-HT6 receptor antagonists against Alzeimer's disease

Neural network interatomic potentials for water

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Sessão Especial - A ciência desenvolvida por jovens pesquisadores brasileiros na área de Química teórica e sua atuação no exterior

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Sessão de Pôster