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cond-mat.mtrl-sci2024
Illuminating the property space in crystal structure prediction using Quality-Diversity algorithms
Marta Wolinska, Aron Walsh, Antoine Cully
The identification of materials with exceptional properties is an essential objective to enable technological progress. We propose the application of \textit{Quality-Diversity} alg…
cond-mat.mtrl-sci2020
A Combined Density Functional Theory and X-ray Photoelectron Spectroscopy Study of the Aromatic Amino Acids
Anna Regoutz, Marta S. Wolinska, Nathalie K. Fernando +1
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In p…