Publications

2022

E. Sorkun; Q. Zhang; A. Khetan; M.C. Sorkun; S. Er , RedDB, a computational database of electroactive molecules for aqueous redox flow batteries , Nat. Sci. Data 9 (2022) 718 , OA , DOI
X. Zhou , High-throughput computational screening of organic molecules for organic ion battery cathodes
Q. Zhang; A. Khetan; E. Sorkun; S. Er , Discovery of aza-aromatic anolytes for aqueous redox flow batteries via high-throughput screening , J. Mater. Chem. A 10 (2022) 22214-22227 , OA , PDF icon 2022_5462.pdf , DOI
M.C. Sorkun; D. Mullaj; J.M.V.A. Koelman; S. Er , ChemPlot, a Python Library for Chemical Space Visualization , Chem. Methods 2 (2022) e202200005 , OA , DOI
M.C. Sorkun , Artificial Intelligence-driven Discovery of Materials for Energy Applications
F. Chang; I. Tezsevin; J. de Rijk; J.D. Meeldijk; J.P. Hofmann; S. Er; P. Ngene; P.E. de Jongh , Potassium hydride-intercalated graphite as an efficient heterogeneous catalyst for ammonia synthesis , Nat. Catal. 5 (2022) 222–230 , OA , DOI
Q. Zhang; A. Khetan; E. Sorkun; F. Niu; A. Loss; I. Pucher; S. Er , Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries , Energy Storage Mater. 47 (2022) 167-177 , OA , DOI

2021

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 , OA , DOI
Q. Zhang , A computational approach for high-throughput virtual screening of organic electroactive compounds for aqueous redox flow batteries
C.W. Anderson; R. Armiento; E. Blokhin; G.J. Conduit; S. Dwaraknath; M.L. Evans; A. Fekete; A. Gopakumar; S. Grazulis; S. Er; A. Merkys; F. Mohamed; C. Oses; G. Pizzi; G. Rignanese; M. Scheidgen; L. Talirz; C. Toher; D. Winston; R. Aversa; K. Choudhary; P. Colinet; S. Curtarolo; D. Di Stefano; C. Draxl; M. Esters; M. Fornari; M. Giantomassi; M. Govoni; G. Hautier; V. Hegde; M.K. Horton; P. Huck; G. Huhs; J. Hummelshoj; A. Kariryaa; B. Kozinsky; S. Kumbhar; M. Liu; N. Marzari; A.J. Morris; A.A. Mostofi; K.A. Persson; G. Petretto; T. Purcell; F. Ricci; F. Rose; M. Scheffler; D. Speckhard; M. Uhrin; A. Vaitkus; P. Villars; D. Waroquiers; C. Wolverton; M. Wu; X.Y. Yang , OPTIMADE, an API for exchanging materials data , Nat. Sci. Data 8 (2021) 217 , OA , DOI

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