It is of great interest and importance for materials design to uncover, through computational and theoretical modeling, the following relationships: {basic atomic interactions → structure/morphology → functionality (including electronic)}. We will discuss recent examples from low-dimensional materials, where we seem to achieve satisfactory degree of understanding, mostly focusing on nucleation and islands shapes [1], grain boundaries and dislocations [2], heterojunctions [3], catalysis [4], and even predictive synthesis [5].

[1] V. Artyukhov et al. Phys. Rev. Lett. 114, 115502 (2015); V. Artyukhov, Z. Hu et al. unpublished.

[2] X. Zou et al. Nano Lett. 15, 3495 (2015); A. Aziz et al. Nature Comm. 5, 4867 (2014); Y. Liu et al. Nano Lett.14, 6782 (2014).

[3] Y. Gong et al. Nature Mater. 13, 1135 (2014); A. Kutana, H. Yu et al. unpublished; F. Xu, et al. Nano Lett. DOI: 10.1021/acs.nanolett.5b02430 (2016).

[4] Y. Liu et al. Phys. Rev. Lett. 113, 028304 (2014); X. Zou et al. Acc. Chem. Res.48, 73 (2015).

[5] Y. Liu et al. Angew. Chemie, 52, 3156 (2013); Z. Zhang et al., Angew. Chemie, 54, 13022 (2015).