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119 papers · 1 filter
The Common Workflow Scheduler Interface: Status Quo and Future Plans
Fabian Lehmann, Jonathan Bader, Lauritz Thamsen +1
Nowadays, many scientific workflows from different domains, such as Remote Sensing, Astronomy, and Bioinformatics, are executed on large computing infrastructures managed by resour…
Decoding the Molecular Universe -- Workshop Report
Thomas O. Metz, Joshua N. Adkins, Peter B. Armentrout +30
On August 9-10, 2023, a workshop was convened at the Pacific Northwest National Laboratory (PNNL) in Richland, WA that brought together a group of internationally recognized expert…
Electronic structure in a transition metal dipnictide TaAs2
Sabin Regmi, Cheng-Yi Huang, Mojammel A. Khan +11
The family of transition metal dipnictides (TMDs) has been of theoretical and experimental interest because this family hosts topological states and extremely large magnetoresistan…
Topological Learning for Motion Data via Mixed Coordinates
Hengrui Luo, Jisu Kim, Alice Patania +1
Topology can extract the structural information in a dataset efficiently. In this paper, we attempt to incorporate topological information into a multiple output Gaussian process m…
Janus icosahedral particles: amorphization driven by three-dimensional atomic misfit and edge dislocation compensation
Zhen Sun, Yao Zhang, Zezhou Li +5
Icosahedral nanoparticles composed of fivefold twinned tetrahedra have broad applications. The strain relief mechanism and angular deficiency in icosahedral multiply twinned partic…
Atomic arrangement of van der Waals heterostructures using X-ray scattering and crystal truncation rod analysis
Ryung Kim, Byoung Ki Choi, Kyeong Jun Lee +6
Vanadium diselenide (VSe2) has intriguing physical properties such as unexpected ferromagnetism at the two-dimensional limit. However, the experimental results for room temperature…