Machine-Learning Potentials for Molecular Dynamics Simulations of CO2 Chemisorption and Diffusion in Mg-MOF-74
- Binquan Luan
- Bowen Zheng
- et al.
- 2023
- MRS Spring Meeting 2023
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CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- Felipe Lopes de Oliveira
- Conor Cleeton
- et al.
- 2023
- ACS Spring 2023
pyMSER - An open-source library for automatic equilibration detection in Monte Carlo simulations
- Felipe Lopes de Oliveira
- Rodrigo Neumann Barros Ferreira
- et al.
- 2023
- ACS Spring 2023
Computational screening of solid sorbent materials for CO2 capture from molecular to process level
- Rodrigo Neumann Barros Ferreira
- Binquan Luan
- et al.
- 2023
- ACS Spring 2023
Quantum informed machine-learning potentials for modeling CO2 adsorption in metal organic frameworks
- Binquan Luan
- Bowen Zheng
- et al.
- 2023
- APS March Meeting 2023
Ubiquitous Stick-Slip Motions: from Tribology, Biosensing to Carbon Capture
- Binquan Luan
- 2023
- APS March Meeting 2023
Automated Artificial-intelligence Inverse Design of Polymer Membranes for CO2 Capture and Separation
- Ronaldo Giro
- Hsianghan Hsu
- et al.
- 2022
- MRS Fall Meeting 2022
A Data-driven Discovery Pipeline for Flue Gas Separation Homopolymer Membranes
- Hsianghan Hsu
- Matteo Manica
- et al.
- 2022
- MRS Fall Meeting 2022
Cloud-Based, High-Throughput, End-To-End Computational Screening of Solid Sorbent Materials for Carbon Capture
- Rodrigo Neumann Barros Ferreira
- Breanndan O'Conchuir
- et al.
- 2022
- GHGT 2022
Effect of Partial Charges on the Data-Driven Analytics of CO2 Adsorption Metrics
- Breanndan O'Conchuir
- Binquan Luan
- et al.
- 2022
- ACS Fall 2022