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Autonomous Energy Materials Discovery Publications

Autonomous Energy Materials Discovery Publications

Displaying 11 - 20 of 31

2022

X. Zhou , High-throughput computational screening of organic molecules for organic ion battery cathodes , PhD (2022/11/09)
M. C. Sorkun, D. Mullaj, J. M. V. A. Koelman, S. Er , ChemPlot, a Python Library for Chemical Space Visualization , Chemistry-Methods , 2 (2022) e202200005 ,Open Access , DOI
E. Sorkun, Q. Zhang, A. Khetan, M. C. Sorkun, S. Er , RedDB, a computational database of electroactive molecules for aqueous redox flow batteries , Nature Scientific Data , 9 (2022) 718 ,Open Access , DOI

2021

I. Tezsevin, M.C. M. van de Sanden, S. Er , High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes , Journal of Physical Chemistry Letters , 12 (2021) 4160-4165 ,Open Access , 2021_4750.pdf , DOI
Z. Liu, T. Hussain, A. Karton, S. Er , Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization , Applied Surface Science , 556 (2021) 149709 ,Open Access , DOI
M. C. Sorkun, J. M. V. A. Koelman, S. Er , Pushing the limits of solubility prediction via quality-oriented data selection , iScience , 24 (2021) 101961 ,Open Access , DOI
Q. Zhang , A computational approach for high-throughput virtual screening of organic electroactive compounds for aqueous redox flow batteries , PhD (2021/11/01)
X. Zhou, A. Khetan, S. Er , Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries , Batteries , 7 (2021) 71 ,Open Access , DOI
Q. Zhang, A. Khetan, S. Er , A Quantitative Evaluation of Computational Methods to Accelerate the Study of Alloxazine-Derived Electroactive Compounds for Energy Storage , Scientific Reports , 11 (2021) 4089 ,Open Access , DOI
C.W. Anderson, R. Armiento, E. Blokhin, G.J. Conduit, S. Dwaraknath, M.L. Evans, A. Fekete, A. Gopakumar, S. Grazulis, S. Er , et al. , OPTIMADE, an API for exchanging materials data , Nature Scientific Data , 8 (2021) 217 ,Open Access , DOI