Automated Transition State Theory Calculations for High-Throughput Kinetics
نویسندگان
چکیده
منابع مشابه
A high-throughput infrastructure for density functional theory calculations
0927-0256/$ see front matter 2011 Elsevier B.V. A doi:10.1016/j.commatsci.2011.02.023 ⇑ Corresponding author. Tel.: +1 617 253 1581; fax E-mail address: [email protected] (G. Ceder). The use of high-throughput density functional theory (DFT) calculations to screen for new materials and conduct fundamental research presents an exciting opportunity for materials science and materials innovation. Hig...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2017
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.7b07361