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BCC Fe Dislocation Atomic Energies from DFT+EDM and Classical Potentials
Dan, Yang;
Trinkle, Dallas R.
Dataset for "Impact of Doping and Disorder on the Electronic Structure of Kagome Metal CoSn"
Annaberdiyev, Abdulgani;
Karabin, Mariia;
Eisenbach, Markus;
Ganesh, P.
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
A many-body characterization of the fundamental gap in monolayer CrI3
Staros, Daniel;
Gasperich, Kevin;
Annaberdiyev, Abdulgani;
Benali, Anouar;
Ganesh, Panchapakesan;
Rubenstein, Brenda
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
Neural Networks for Prediction of Electronic Excitation Dynamics
Shapera, Ethan P.;
Lee, Cheng-Wei
D3TaLES: DFT Computations for Redox-Active Small Organic Molecule
Duke-Crockett, Rebekah;
Bhat, Vinayak;
Sornberger, Parker;
Odom, Susan A.;
Risko, Chad
Unsupervised Learning of Individual Kohn-Sham States: Interpretable Representations and Consequences for Downstream Predictions of Many-Body Effects
Hou, Bowen;
Wu, Jinyuan;
Qiu, Diana Y.
High-Throughput DFT data for screening of halide perovskite photocatalysts
Maitreyo Biswas, Arun Mannodi-Kanakkithodi
Dataset for "A new generation of effective core potentials: selected lanthanides and heavy elements"
Zhou, Haihan;
Kincaid, Benjamin E.;
Wang, Guangming;
Annaberdiyev, Abdulgani;
Ganesh, Panchapakesan;
Mitas, Lubos