Exploring the impact of molecular force fields on the computational screening of COFs for carbon capture
- Felipe Lopes de Oliveira
- Conor Cleeton
- et al.
- 2023
- ACS Fall 2023
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22 results for Binquan Luan
Effect of Partial Charges on the Data-Driven Analytics of CO2 Adsorption Metrics
- Breanndan O'Conchuir
- Binquan Luan
- et al.
- 2022
- ACS Fall 2022
The role of partial charges in data-driven analytics of gas adsorption simulations
- Binquan Luan
- Rodrigo Neumann Barros Ferreira
- et al.
- 2022
- APS March Meeting 2022
Automated AI-driven screening of nanoporous materials for enhanced carbon dioxide adsorption
- Breanndan O'Conchuir
- Rodrigo Neumann Barros Ferreira
- et al.
- 2021
- MRS Fall Meeting 2021
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
An Integrated Modeling Platform For Screening CO2 Capture Materials
- Ashish Mhadeshwar
- Jayashree Kalyanaraman
- et al.
- 2023
- ISCRE 2023
A process-level perspective on the impact of molecular force fields on the computational screening of MOFs for carbon capture
- Conor Cleeton
- Felipe Lopes de Oliveira
- et al.
- 2023
- MEDPore 2023
Simulating CO2 diffusivity in rigid and flexible Mg-MOF-74 with machine-learning force fields
- Bowen Zheng
- Grace Gu
- et al.
- 2024
- APL Mach. Learn.
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
- Conor Cleeton
- Felipe Lopes de Oliveira
- et al.
- 2023
- Energy and Environmental Science
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- Felipe Lopes de Oliveira
- Conor Cleeton
- et al.
- 2023
- Scientific Data