On this page we compile supplementary information associated with our
publications. This includes for example relaxed structures, databases
of the computations, and input/output files. If you use any of these
data in your research please make sure to cite the original
publication.

## 2024

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart

*Journal of Chemical Theory and Computation* **in press**
(2024)
E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart

*Journal of Open Source Software* **9**, 6264
(2024)
E. Fransson, P. Rosander, P. Erhart, and G. Wahnström

*Chemistry of Materials* **36**, 514
(2024)
## 2023

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart

*ACS Nano* **17**, 25565
(2023)
K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan

arXiv:2311.04732
(2023)
E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart

*Chemistry of Materials* **35**, 8229
(2023)
E. Fransson, J. Wiktor, and P. Erhart

*Journal of Physical Chemistry C* **127**, 13773
(2023)
E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart

*Communications Physics* **6**, 173
(2023)
L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. Liebi

*Acta Crystallographica* **A79**, 515
(2023)
J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart

*Chemistry of Materials* **35**, 6737
(2023)
## 2022

C. Linderälv, J. M. Rahm, and P. Erhart

*Chemistry of Materials* **34**, 9364
(2022)
## 2021

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart

*Advanced Theory and Simulations* **4**, 2100217
(2021)
P. Ekborg-Tanner and P. Erhart

*Journal of Physical Chemistry C* **125**, 17248
(2021)
M. Fant, M. Ångqvist, A. Hellman, and P. Erhart

*Angewandte Chemie - International Edition* **60**, 5132
(2021)
E. Fransson, M. Slabanja, P. Erhart, and G. Wahnström

*Advanced Theory and Simulations* **4**, 2000240
(2021)
## 2020

T. P. Rossi, P. Erhart, and M. Kuisma

*ACS Nano* **14**, 9963
(2020)
E. Fransson, F. Eriksson, and P. Erhart

*npj Computational Materials* **6**, 135
(2020)
E. Fransson and P. Erhart

*Acta Materialia* **196**, 770
(2020)
J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. Erhart

*Advanced Functional Materials* **30**, 2002122
(2020)
J. M. Rahm and P. Erhart

*Journal of Open Source Software* **5**, 1944
(2020)
## 2019

M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart

*Advanced Theory and Simulations* **2**, 1900015
(2019)
T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz

*Nature Communications* **10**, 3336
(2019)
F. Eriksson, E. Fransson, and P. Erhart

*Advanced Theory and Simulations* **2**, 1800184
(2019)
## 2017

M. Ångqvist and P. Erhart

*Chemistry of Materials* **29**, 7554
(2017)
J. M. Rahm and P. Erhart

*Nano Letters* **17**, 5775
(2017)
A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard

*Modelling and Simulation in Materials Science and Engineering* **25**, 27140
(2017)
A. Stukowski, E. Fransson, M. Mock, and P. Erhart

*Modelling and Simulation in Materials Science and Engineering* **25**, 23043
(2017)
## 2016

M. Ångqvist, D. O. Lindroth, and P. Erhart

*Chemistry of Materials* **28**, 6877
(2016)