pyMSER─An Open-Source Library for Automatic Equilibration Detection in Molecular Simulations
- Felipe L. Oliveira
- Binquan Luan
- et al.
- 2024
- JCTC
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97 results for Binquan Luan
A Flexible Dihydrogen-Bonded Organic Framework with Selective Gas Adsorption Properties
- Yanbin Yuan
- Lingyao Wang
- et al.
- 2024
- Chemistry of Materials
Metal-Organic Framework with Space-Partition Pores by Fluorinated Anions for Benchmark C2H2/CO2 Separation
- Yuanbin Zhang
- Yan Han
- et al.
- 2024
- JACS
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
- 2024
- Briefings in Bioinformatics
Developing semi-empirical water model for efficiently simulating temperature-dependent chemisorption of CO2 in amine solvents
- Binquan Luan
- James L. McDonagh
- 2024
- Physical Chemistry Chemical Physics
How water adsorbed on porous graphene affects CO2 capture and separation
- Zonglin Gu
- Zhaolu Cai
- et al.
- 2023
- CEJ
MDLab: AI frameworks for carbon capture and battery materials
- Bruce Elmegreen
- Hendrik F. Hamann
- et al.
- 2023
- Frontiers in Environmental Science
Topological Design of Unprecedented Metal-Organic Frameworks Featuring Multiple Anion Functionalities and Hierarchical Porosity for Benchmark Acetylene Separation
- Yuanbin Zhang
- Wanqi Sun
- et al.
- 2023
- Angewandte Chemie - International Edition
AI powered, automated discovery of polymer membranes for carbon capture
- Ronaldo Giro
- Hsianghan Hsu
- et al.
- 2023
- npj Computational Materials
Efficient Xe/Kr separation in fluorinated pillar-caged metal-organic frameworks
- Jiahao Li
- Lingyao Wang
- et al.
- 2023
- Microporous and Mesoporous Materials