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Fe-Cu-Ni liquid ternary calculations with EAM

Trinkle, Dallas R.
DOI: 10.18126/p0gx-tt30
Year: 2025

BCC Fe Dislocation Atomic Energies from DFT+EDM and Classical Potentials

Dan, Yang; Trinkle, Dallas R.
DOI: 10.18126/h3jv-yv88
Year: 2025

Dataset for Actuating Superparamagnetic Nanoparticle Monolayers

Esposito, Edward P.; Rios, Hector Manuel Lopez; de la Cruz, Monica Olvera; Jaeger, Heinrich M.
DOI: 10.18126/jcfh-wj57
Year: 2025

Dataset for Actuating Superparamagnetic Nanoparticle Monolayers

Esposito, Edward P.; Lopez Rios, Hector Manuel; Olvera de la Cruz, Monica; Jaeger, Heinrich M.
DOI: 10.18126/b5s9-6r94
Year: 2025

Network Topology and Percolation in Model Covalent Adaptable Networks

Benjamin R. Hafner Broderick Lewis Kenneth R. Shull, Subhadeep Pal, Sinan Keten
DOI: 10.18126/c4dc-5b89
Year: 2025

Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gaps

Shin, Hyeondeok; Gasperich, Kevin; Rojas, Tomas; Ngo, Anh T.; Krogel, Jaron T.; Benali, Anouar
DOI: 10.18126/z20s-pg52
Year: 2024

Datasets for Correlation Effects on Electronic and Structural Properties of Doped Rare-Earth Trihydrides

Denchfield, Adam; Shin, Hyeondeok; Panchapakesan, Ganesh; Hemley, Russell J.; Park, Hyowon
DOI: 10.18126/3a3m-sm24
Year: 2024

An exhaustive mapping of zeolite-template chemical space

Mingrou, Xie; Daniel, Schwalbe-Koda; Yolanda M., Semanate-Esquivel; Estefanía, Bello-Jurado; Alexander, Hoffman; Omar, Santiago-Reyes; Cecilia, Paris; Manuel, Moliner; Rafael, Gómez-Bombarelli
DOI: 10.18126/trpy-er69
Year: 2024

A many-body characterization of the fundamental gap in monolayer CrI3

Staros, Daniel; Gasperich, Kevin; Annaberdiyev, Abdulgani; Benali, Anouar; Ganesh, Panchapakesan; Rubenstein, Brenda
DOI: 10.18126/rmxz-qv54
Year: 2024

Dataset for "A many-body characterization of the fundamental gap in monolayer CrI3"

Staros, Daniel; Gasperich, Kevin; Annaberdiyev, Abdulgani; Benali, Anouar; Ganesh, Panchapakesan; Rubenstein, Brenda
DOI: 10.18126/x1fk-8710
Year: 2024