Caetano Rodrigues Miranda

9PUBLICATIONS
16CO-AUTHORS
Theoretical quantum chemistryBioinformatic methods developmentChemical thermodynamics and energeticsColloid and surface chemistryNumerical modelling and mechanical characterisation
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Publications (9)

|Oct 01, 2026
Struct2ML: End-to-End Prediction of Electronic Charge Densities Using 3D U‑Net.

|Mar 30, 2026
Effects of van der Waals Interaction on N2 Adsorption on Carbon Nanotubes: Proposal for New Force Field Parameters.

Carlos Alberto Martins Junior, Henrique Musseli Cezar, Daniela Andrade Damasceno

|Jan 21, 2026
Bayesian Optimization for High-Dimensional Coarse-Grained Model Parameterization: A Case Study on Pebax Polymer.

Carlos A Martins, Daniela A Damasceno, Keat Yung Hue

|Aug 11, 2025
Charge Effects on the Adsorption of Octanoic Acid and Octanoate at Carbonates.

James Moraes de Almeida, Bruno Fedosse Zornio, Alvaro David Torrez Baptista

|Oct 31, 2023
First-Principles Prediction of Amorphous Silica Nanoparticle Surface Charge: Effect of Size, pH, and Ionic Strength.

Nima Nazemzadeh, Caetano R Miranda, Yunfeng Liang

|Jun 17, 2021
Electronic Structure of Water from Koopmans-Compliant Functionals.

James Moraes de Almeida, Ngoc Linh Nguyen, Nicola Colonna

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Frequent Collaborators

2 joint publications

Bruno Fedosse Zornio

2 joint publications

James Moraes de Almeida

2 joint publications

Carlos Alberto Martins Junior

2 joint publications

Daniela Andrade Damasceno