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Computational Materials Discovery

The spectacular advances in computational techniques for materials discovery including high-throughput screenings, data-mining, machine learning, and artificial intelligence, as well as structure prediction based calculations, have led to the in silico discovery of a plethora of targeted materials. At the same time, the structure-property relationships that have been elucidated via computations have made it possible to design compounds for specific applications. Recently, there have been a number of remarkable materials-by-design success stories, and undoubtedly many other predicted materials will be experimentally realized soon. This special issue showcases advances in methods used to discover and design new materials, and illustrate their applications towards energy, quantum, structural, and 2D materials, as well as molecular crystals, MOFs, and more.

Guest Editors: Eva Zurek, Noa Marom, and Johannes Hachmann with JCP Editors David Manolopoulos, Todd Martínez, Angelos Michaelides, and David Sherrill

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Josiah Roberts; Eva Zurek
Jesús Valdiviezo; Peng Zhang; David N. Beratan
Katherine Lei; Howie Joress; Nils Persson; Jason R. Hattrick-Simpers; Brian DeCost
Conrard Giresse Tetsassi Feugmo; Kevin Ryczko; Abu Anand; Chandra Veer Singh; Isaac Tamblyn
Liam Harnett-Caulfield; Aron Walsh
Zhao Li; Benjamin J. Bucior; Haoyuan Chen; Maciej Haranczyk; J. Ilja Siepmann; Randall Q. Snurr
Tetiana Zubatiuk; Benjamin Nebgen; Nicholas Lubbers; Justin S. Smith; Roman Zubatyuk; Guoqing Zhou; Christopher Koh; Kipton Barros; Olexandr Isayev; Sergei Tretiak
Ryther Anderson; Diego A. Gómez-Gualdrón
Abhishek Sharan; Stephan Lany
Yilin Yang; Omar A. Jiménez-Negrón; John R. Kitchin
Yukinori Koyama; Atsuto Seko; Isao Tanaka; Shiro Funahashi; Naoto Hirosaki
Anthony Y. Fong; Lenson Pellouchoud; Malcolm Davidson; Richard C. Walroth; Carena Church; Ekaterina Tcareva; Liheng Wu; Kyle Peterson; Bryce Meredig; Christopher J. Tassone
Jacques K. Desmarais; Wenli Bi; Jiyong Zhao; Michael Y. Hu; Esen Alp; John S. Tse
Lukas Turcani; Andrew Tarzia; Filip T. Szczypiński; Kim E. Jelfs
Xingfei Wei; Yinong Zhao; Yi Zhuang; Rigoberto Hernandez
Mateusz A. Domański; Wojciech Grochala
L. J. Conway; K. Brown; J. S. Loveday; A. Hermann
Qianxiang Ai; Davion Marquise Williams; Matthew Danielson; Liam G. Spooner; Joshua A. Engler; Zihui Ding; Matthias Zeller; Alexander J. Norquist; Joshua Schrier
Ziheng Lu; Bonan Zhu; Benjamin W. B. Shires; David O. Scanlon; Chris J. Pickard
Daniel Schwalbe-Koda; Rafael Gómez-Bombarelli
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