High-throughput computation and evaluation of raman spectra

by Liang, Qiaohao, Dwaraknath, Shyam, Persson, Kristin A.
Published in Sci Data (2019)

Thermodynamic limit for synthesis of metastable inorganic materials

by Aykol, Muratahan, Dwaraknath, Shyam S., Sun, Wenhao, Persson, Kristin A.
Published in Sci Adv (2018)

A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

by McDermott, Matthew J., Dwaraknath, Shyam S., Persson, Kristin A.
Published in Nat Commun (2021)

BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules

by Wen, Mingjian, Blau, Samuel M., Spotte-Smith, Evan Walter Clark, Dwaraknath, Shyam, Persson, Kristin A.
Published in Chem Sci (2020)

A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation

by Blau, Samuel M., Patel, Hetal D., Spotte-Smith, Evan Walter Clark, Xie, Xiaowei, Dwaraknath, Shyam, Persson, Kristin A.
Published in Chem Sci (2021)

A framework for quantifying uncertainty in DFT energy corrections

by Wang, Amanda, Kingsbury, Ryan, McDermott, Matthew, Horton, Matthew, Jain, Anubhav, Ong, Shyue Ping, Dwaraknath, Shyam, Persson, Kristin A.
Published in Sci Rep (2021)

High-throughput density-functional perturbation theory phonons for inorganic materials

by Petretto, Guido, Dwaraknath, Shyam, P.C. Miranda, Henrique, Winston, Donald, Giantomassi, Matteo, van Setten, Michiel J., Gonze, Xavier, Persson, Kristin A., Hautier, Geoffroy, Rignanese, Gian-Marco
Published in Sci Data (2018)

The existence and impact of persistent ferroelectric domains in MAPbI(3)

by Garten, Lauren M., Moore, David T., Nanayakkara, Sanjini U., Dwaraknath, Shyam, Schulz, Philip, Wands, Jake, Rockett, Angus, Newell, Brian, Persson, Kristin A., Trolier-McKinstry, Susan, Ginley, David S.
Published in Sci Adv (2019)

Database of ab initio L-edge X-ray absorption near edge structure

by Chen, Yiming, Chen, Chi, Zheng, Chen, Dwaraknath, Shyam, Horton, Matthew K., Cabana, Jordi, Rehr, John, Vinson, John, Dozier, Alan, Kas, Joshua J., Persson, Kristin A., Ong, Shyue Ping
Published in Sci Data (2021)