Publications

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2021

α-β phase transition of zirconium predicted by on-the-fly machine-learned force field

Liu, Peitao; Verdi, Carla; Karsai, Ferenc; Kresse, Georg

α-β phase transition of zirconium predicted by on-the-fly machine-learned force field Journal Article

In: Physical Review Materials, 5 (5), pp. 053804, 2021.

Abstract | Links | BibTeX | Tags: P03, pre-TACO

First-principles hydration free energies of oxygenated species at water–platinum interfaces

Jinnouchi, Ryosuke; Karsai, Ferenc; Verdi, Carla; Kresse, Georg

First-principles hydration free energies of oxygenated species at water–platinum interfaces Journal Article

In: The Journal of Chemical Physics, 154 (9), pp. 094107, 2021.

Abstract | Links | BibTeX | Tags: P03, pre-TACO

2020

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

Jinnouchi, Ryosuke; Miwa, Kazutoshi; Karsai, Ferenc; Kresse, Georg; Asahi, Ryoji

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations Journal Article

In: The Journal of Physical Chemistry Letters, 11 (17), pp. 6946–6955, 2020.

Abstract | Links | BibTeX | Tags: P03, pre-TACO

2017

Polaron-Driven Surface Reconstructions

Reticcioli, Michele; Setvin, Martin; Hao, Xianfeng; Flauger, Peter; Kresse, Georg; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare

Polaron-Driven Surface Reconstructions Journal Article

In: Physical Review X, 7 (3), pp. 031053, 2017.

Abstract | Links | BibTeX | Tags: P02, P03, P07, pre-TACO