Oxygen Loss on Disordered Li-Excess, Mn-Rich Li-Ion Cathode Li(2)MnO(2)F through First-Principles Modeling

por Burns, Jordan, Persson, Kristin A.
Publicado 2023

High-throughput computation and evaluation of raman spectra

por Liang, Qiaohao, Dwaraknath, Shyam, Persson, Kristin A.
Publicado 2019

Data-Driven Investigation of Tellurium-Containing Semiconductors for CO(2) Reduction: Trends in Adsorption and Scaling Relations

por Siron, Martin, Andriuc, Oxana, Persson, Kristin A.
Publicado 2022

Free-atom-like d states beyond the dilute limit of single-atom alloys

por Rosen, Andrew S., Vijay, Sudarshan, Persson, Kristin A.
Publicado 2023

Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks

por Venetos, Maxwell C., Wen, Mingjian, Persson, Kristin A.
Publicado 2023

A method to computationally screen for tunable properties of crystalline alloys

por Woods-Robinson, Rachel, Horton, Matthew K., Persson, Kristin A.
Publicado 2023

A method to computationally screen for tunable properties of crystalline alloys

por Woods-Robinson, Rachel, Horton, Matthew K., Persson, Kristin A.
Publicado 2023

Thermodynamic limit for synthesis of metastable inorganic materials

por Aykol, Muratahan, Dwaraknath, Shyam S., Sun, Wenhao, Persson, Kristin A.
Publicado 2018

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

por McDermott, Matthew J., Dwaraknath, Shyam S., Persson, Kristin A.
Publicado 2021

The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

por Hou, Tingzheng, Fong, Kara D., Wang, Jingyang, Persson, Kristin A.
Publicado 2021

Correction: The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

por Hou, Tingzheng, Fong, Kara D., Wang, Jingyang, Persson, Kristin A.
Publicado 2022

Phosphine-Stabilized Hidden Ground States in Gold Clusters Investigated via a Au(n)(PH(3))(m) Database

por McCandler, Caitlin A., Dahl, Jakob C., Persson, Kristin A.
Publicado 2022

Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles

por Seguin, Trevor J., Hahn, Nathan T., Zavadil, Kevin R., Persson, Kristin A.
Publicado 2019

Robust and synthesizable photocatalysts for CO(2) reduction: a data-driven materials discovery

por Singh, Arunima K., Montoya, Joseph H., Gregoire, John M., Persson, Kristin A.
Publicado 2019

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

por Wen, Mingjian, Blau, Samuel M., Xie, Xiaowei, Dwaraknath, Shyam, Persson, Kristin A.
Publicado 2022

Novel Structural Motif To Promote Mg-Ion Mobility: Investigating ABO(4) Zircons as Magnesium Intercalation Cathodes

por Rutt, Ann, Sari, Dogancan, Chen, Qian, Kim, Jiyoon, Ceder, Gerbrand, Persson, Kristin A.
Publicado 2023

Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review

por Rajput, Nav Nidhi, Seguin, Trevor J., Wood, Brandon M., Qu, Xiaohui, Persson, Kristin A.
Publicado 2018

Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes

por Hou, Tingzheng, Xu, Wentao, Pei, Xiaokun, Jiang, Lu, Yaghi, Omar M., Persson, Kristin A.
Publicado 2022

Expanding the Material Search Space for Multivalent Cathodes

por Rutt, Ann, Shen, Jimmy-Xuan, Horton, Matthew, Kim, Jiyoon, Lin, Jerry, Persson, Kristin A.
Publicado 2022

Efficient calculation of carrier scattering rates from first principles

por Ganose, Alex M., Park, Junsoo, Faghaninia, Alireza, Woods-Robinson, Rachel, Persson, Kristin A., Jain, Anubhav
Publicado 2021