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
Talk
Publications
89 results for Rodrigo Neumann
MDLab: AI frameworks for Carbon Capture and Battery Materials
- Bruce Elmegreen
- Hendrik Hamann
- et al.
- 2023
- ICR 2023
PosterpyMSER - 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
TalkCRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- Felipe Lopes de Oliveira
- Conor Cleeton
- et al.
- 2023
- ACS Spring 2023
TalkComputational 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
PosterQuantum 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
PaperQuantum informed machine-learning potentials for modeling CO2 adsorption in metal organic frameworks
- Binquan Luan
- Bowen Zheng
- et al.
- 2023
- APS March Meeting 2023
TalkExtensive Attention Mechanisms in Graph Neural Networks for Materials Discovery
- Guojing Cong
- Talia Ben Naim
- et al.
- 2022
- ICDM 2022
Conference paperNew-Generation Anion-Pillared Metal–Organic Frameworks with Customized Cages for Highly Efficient CO2 Capture
- Yongqi Hu
- Yunjia Jiang
- et al.
- 2023
- Advanced Functional Materials
PaperScreening Hoffman-type metal organic frameworks for efficient C2H2/CO2 separation
- Wushuang Lou
- Jiahao Li
- et al.
- 2023
- CEJ
Paper