A5008676128- Phase Equilibria and Thermodynamics
- Carbon Dioxide Capture Technologies
- Machine Learning in Materials Science
- Chemical Thermodynamics and Molecular Structure
- Protein Structure and Dynamics
- Magnetic and transport properties of perovskites and related materials
- Membrane Separation and Gas Transport
- Advanced Thermoelectric Materials and Devices
Numerical Method (China)
2025
Universidade Federal de Santa Catarina
2023-2025
Universidad Nacional de Colombia
2021
Traditionally, designing novel materials involves exploring new compositions guided by insights from previous work, relying on a trial-and-error approach, where continuous synthesis and characterization proceed until the properties meet improvements. This method is inefficient due to challenges of vast chemical spaces. In this study, machine-learning-based methodology developed assist design available data in literature, allowing us test silico more than 1.2 million compositions. Two...
Molecular simulation users are sometimes discouraged from using specific molecular models because of the inconvenience finding force field parameters and preparing validating topology files. To facilitate this process make accurate anisotropic AUA4 available to dynamics users, we have created validated an automated coordinate file creation routine for GROMACS software. In present work, describe AUA4, explain its particularities how it was implemented, thoroughly implementation, first time,...