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Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations Kim, Jihan; Lin, Li-Chiang; Lee, Kyuho; Neaton, Jeffrey B.; Smit, Berend, JOURNAL OF PHYSICAL CHEMISTRY C, v.118, no.5, pp.2693 - 2701, 2014-02 |
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; et al, JOURNAL OF CHEMICAL PHYSICS, v.155, no.8, 2021-08 |
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