Journals

2024

1. Efficient Xylene Isomer Separation: Accelerated Screening with Active Learning and Molecular Simulation (#)

Aqib Mohd, V Daoo, JK Singh

ACS Energy and Fuels, 2024, XXXX, XXX, XXX-XXX

2. Accelerating In Silico Discovery of Metal–Organic Frameworks for Ethane/Ethylene and Propane/Propylene Separation: A Synergistic Approach Integrating Molecular Simulation and Machine Learning and Active Learning

V Daoo, JK Singh

ACS Applied Materials & Interfaces, 2024, 16, 6, 6971–6987

2023

3. Integrating Machine Learning and Molecular Simulation for Material Design and Discovery

P Sinha, D Roshini, V Daoo, BM Abraham, JK Singh

Transactions of the Indian National Academy of Engineering 8 (3), 325-340

4. An amine decorated MOF for direct capture of CO2 from ambient air

M Gupta, V Daoo, JK Singh

Dalton Transactions 52 (33), 11621-11630

Conferences

2024

• Daoo, V., & Singh, J.K., Screening of Metal-Organic Frameworks for Propane-Propylene separation synergizing molecular simulation and machine learning, and Active learning MD@60 , JNCASR Bangalore, February 2024.

2023

• Daoo, V., & Singh, J.K., Screening of Metal Organic Frameworks for paraffin/olefin separation synergizing molecular simulation, machine learning, and active learning, The 6th International Conference on Molecular Simulation, National Taiwan University, October 2023.

• Daoo, V., & Singh, J.K., Screening of Metal-Organic Frameworks for Propane-Propylene separation synergizing molecular simulation and machine learning, MSAAP-IITB Indian Institute of Technology Bombay, June 2023.

# : Equal first author