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Autonomous Energy Materials Discovery Publications

Autonomous Energy Materials Discovery Publications

Displaying 41 - 50 of 85

2020

M. C. Sorkun, S. Astruc, J. M. V. A. Koelman, S. Er , An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery , NPJ Computational Materials , 6 (2020) 106 ,Open Access , DOI
Q. Zhang, A. Khetan, S. Er , Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage , Scientific Reports , 10 (2020) 22149 ,Open Access , DOI
C. J. Weststrate, D. Sharma, D. Garcia Rodriguez, M. A. Gleeson, H. O. A. Fredriksson, J. W. Niemantsverdriet , Reactivity of C3Hx Adsorbates in Presence of Co-adsorbed CO and Hydrogen: Testing Fischer–Tropsch Chain Growth Mechanisms , Topics in Catalysis , 63 (2020) 1412–1423, DOI

2019

Z. Liu, S. Liu, S. Er , Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study , International Journal of Hydrogen Energy , 44 (2019) 16803-16810 ,Open Access , 2019_69491.pdf , DOI
T. Belete, M. C. M. van de Sanden, M. A. Gleeson , Effects of transition metal dopants on the calcination of CaCO3 under Ar, H2O and H2 , Journal of CO2 Utilization , 31 (2019) 152-166 ,Open Access , 2019_69419.pdf , DOI
R. van Lent, S. V. Auras, K. Cao, A. J. Walsh, A. Gleeson, L. B. F. Juurlink , Site-specific reactivity of molecules with surface defects - the case of H2 dissociation on Pt , Science , 363 (2019) 155-157 ,Open Access , 2019_69019.pdf , DOI
M. C. Sorkun, A. Khetan, S. Er , AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds , Nature Scientific Data , 6 (2019) 143 ,Open Access , DOI

2018

Y. Bu, S. Er, J. W. H. Niemantsverdriet, H. O. A. Fredriksson , Preferential oxidation of CO in H2 on Cu and Cu/CeOx catalysts studied by in situ UV–Vis and mass spectrometry and DFT , Journal of Catalysis , 357 (2018) 176-187 ,Open Access , DOI
G. Fuchsel, K. Cao, S. Er, E. W. F. Smeets, A. W. Kleyn, L. B. F. Juurlink, G. J. Kroes , Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D-2 on Cu(211) , Journal of Physical Chemistry Letters , 9 (2018) 170-175 ,Open Access , DOI
Z. Liu, L. Xiong, J. Li, S. Liu, S. Er , Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study , International Journal of Hydrogen Energy , 43 (2018) 21441-21450 ,Open Access , 2018_68693.pdf , DOI