articles in preparation for the special issue on Computational materials discovery

Guest editor: Artem Oganov (State University of New York at Stony Brook, USA; e-mail: artem.oganov@sunysb.edu)


1. Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides

Qingfeng Zeng, Artem R. Oganov, Andriy O. Lyakhov, Congwei Xie, Xiaodong Zhang, Jin Zhang, Qiang Zhu, Bingqing Wei, Ilya Grigorenko, Litong Zhang and Laifei Cheng


2. A case of the W-B system

Xiyue Cheng, Xingqiu Chen, Dianzhong Li and Yiyi Li


3. Superconductivity of lithium-doped hydrogen under high pressure

Yu Xie, Quan Li, Artem R. Oganov and Hui Wang


4. Crystal structure prediction and hydrogen bond symmetrization of solid hydrazine under high pressure: a first principles study

Huadi Zhang, Songkuan Zheng, Xilian Jin, Shuqing Jiang, Zhi He, Bingbing Liu and Tian Cui


5. Manipulating topological phase transition by strain

Junwei Liu, Yong Xu, Jian Wu, Bing-Lin Gu, S. B. Zhang and Wenhui Duan


6. Developing an approach for first-principles catalyst design: application to carbon capture catalysis

Heather J. Kulik, Sergio E. Wong, Sarah E. Baker, Carlos A. Valdez, Joe H. Satcher Jr, Roger D. Aines and Felice C. Lightstone


7. 1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics

Matteo Salvalaglio, Federico Giberti and Michele Parrinello


8. Investigation of real materials with strong electronic correlations by LDA + DMFT method

V. I. Anisimova and A. V. Lukoyanov