Orbital-free density functional theory for materials research
Witt, William C., del Rio, Beatriz G., Dieterich, Johannes M., Carter, Emily A.
Published in Journal of materials research (13.04.2018)
Published in Journal of materials research (13.04.2018)
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Journal Article
Vapor-Phase Infiltration of Polymer of Intrinsic Microporosity 1 (PIM-1) with Trimethylaluminum (TMA) and Water: A Combined Computational and Experimental Study
Liu, Yifan, McGuinness, Emily K., Jean, Benjamin C., Li, Yi, Ren, Yi, Rio, Beatriz G. del, Lively, Ryan P., Losego, Mark D., Ramprasad, Rampi
Published in The journal of physical chemistry. B (11.08.2022)
Published in The journal of physical chemistry. B (11.08.2022)
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Journal Article
A deep learning framework to emulate density functional theory
del Rio, Beatriz G., Phan, Brandon, Ramprasad, Rampi
Published in npj computational materials (29.08.2023)
Published in npj computational materials (29.08.2023)
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Journal Article
An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes
del Rio, Beatriz G, Kuenneth, Christopher, Tran, Huan Doan, Ramprasad, Rampi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.11.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.11.2020)
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Journal Article
First principles study of liquid uranium at temperatures up to 2050 K
del Rio, Beatriz G, González, Luis E, González, David J
Published in Journal of physics. Condensed matter (15.07.2020)
Published in Journal of physics. Condensed matter (15.07.2020)
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Journal Article
Properties of fusion-relevant liquid Li-Sn alloys: An ab initio molecular-dynamics study
del Rio, Beatriz G., de Jong, Emily K., Carter, Emily A.
Published in Nuclear materials and energy (01.01.2019)
Published in Nuclear materials and energy (01.01.2019)
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Journal Article
Deuterium addition to liquid Li-Sn alloys: implications for plasma-facing applications
del Rio, Beatriz G., Gautam, Gopalakrishnan Sai, Carter, Emily A.
Published in Nuclear fusion (01.01.2020)
Published in Nuclear fusion (01.01.2020)
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Journal Article