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SaveShare Save Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
Smith, Daniel G. A.; Lolinco, Annabelle T.; Glick, Zachary L.; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A.; Borca, Carlos H.; Di Remigio, Roberto; Dotson, David L.; Ehlert, Sebastian; Heide, Alexander G.; Herbst, Michael F.; Hermann, Jan; Hicks, Colton B.; Horton, Joshua T.; Hurtado, Adrian G.; Kraus, Peter; Kruse, Holger; Lee, Sebastian J. R.; Misiewicz, Jonathon P.; Naden, Levi N.; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B.; Simmonett, Andrew C.; Steinmetzer, Johannes; Wagner, Jeffrey R.; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D.; Dreuw, Andreas; Kulik, Heather J.; Liu, Fang; Martinez, Todd J.; Matthews, Devin A.; Schaefer, Henry F., III; Sponer, Jiri; Turney, Justin M.; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A.; Stanton, John F.; Gordon, Mark S.; Windus, Theresa L.; Sherrill, C. David; Burns, Lori A. Share Save Share Save Share Save Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular scienceKrylov, Anna; Windus, Theresa L.; Barnes, Taylor; Marin-Rimoldi, Eliseo; Nash, Jessica A.; Pritchard, Benjamin; Smith, Daniel G. A.; Altarawy, Doaa; Saxe, Paul; Clementi, Cecilia; Crawford, T. Daniel; Harrison, Robert J.; Jha, Shantenu; Pande, Vijay S.; Head-Gordon, Teresa Share Save Share Save Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxidesGent, William E.; Lim, Kipil; Liang, Yufeng; Li, Qinghao; Barnes, Taylor; Ahn, Sung-Jin; Stone, Kevin H.; McIntire, Mitchell; Hong, Jihyun; Song, Jay Hyok; Li, Yiyang; Mehta, Apurva; Ermon, Stefano; Tyliszczak, Tolek; Kilcoyne, David; Vine, David; Park, Jin-Hwan; Doo, Seok-Kwang; Toney, Michael F.; Yang, Wanli; Prendergast, David; Chueh, William C. Share Save Share Save Share Save Share Save Share Save 
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