Excitons in nonlinear optical responses: shift current in MoS2 and GeS monolayers by J. J. Esteve-Paredes, M. A. García-Blázquez, A. J. Uría-Álvarez, M. Camarasa-Gómez, J. J. Palacios

“…npj Computational Materials…”
Get full text

Inverse catalysts: tuning the composition and structure of oxide clusters through the metal support by Luuk H. E. Kempen, Mie Andersen

“…npj Computational Materials…”
Get full text

Exploring parameter dependence of atomic minima with implicit differentiation by Ivan Maliyov, Petr Grigorev, Thomas D. Swinburne

“…npj Computational Materials…”
Get full text

SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines by Shun Nanjo, Arifin, Hayato Maeda, Yoshihiro Hayashi, Kan Hatakeyama-Sato, Ryoji Himeno, Teruaki Hayakawa, Ryo Yoshida

“…npj Computational Materials…”
Get full text

Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning by Brandon K. Phan, Kuan-Hsuan Shen, Rishi Gurnani, Huan Tran, Ryan Lively, Rampi Ramprasad

“…npj Computational Materials…”
Get full text

Magnetic anisotropy of 4f atoms on a WSe2 monolayer: a DFT + U study by Johanna P. Carbone, Gustav Bihlmayer, Stefan Blügel

“…npj Computational Materials…”
Get full text

Machine learning Hubbard parameters with equivariant neural networks by Martin Uhrin, Austin Zadoks, Luca Binci, Nicola Marzari, Iurii Timrov

“…npj Computational Materials…”
Get full text