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
Publications
91 results for Rodrigo Neumann
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- Felipe Lopes de Oliveira
- Conor Cleeton
- et al.
- 2023
- Scientific Data
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
MDLab: AI frameworks for Carbon Capture and Battery Materials
- Bruce Elmegreen
- Hendrik Hamann
- et al.
- 2023
- ICR 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
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- Felipe Lopes de Oliveira
- Conor Cleeton
- 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 Molecular Dynamics Simulations of CO2’s Chemisorption and Diffusion in Mg-MOF-74
- Bowen Zheng
- Felipe Lopes Oliveira
- et al.
- 2023
- ACS Nano
Quantum informed machine-learning potentials for modeling CO2 adsorption in metal organic frameworks
- Binquan Luan
- Bowen Zheng
- et al.
- 2023
- APS March Meeting 2023
Extensive Attention Mechanisms in Graph Neural Networks for Materials Discovery
- Guojing Cong
- Talia Ben Naim
- et al.
- 2022
- ICDM 2022