المساهمون: Ajala, Adeayo [Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry]

المصدر: Molecular Physics; 113; 19-20

وصف الملف: Medium: ED; Size: p. 3085-3127

الوصول الحر: http://www.osti.gov/scitech/servlets/purl/1287704Test

المؤلفون: Martin Blaško (11327015), Lukáš F. Pašteka (1953715), Miroslav Urban (1953709)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Cancer, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, three dispersion corrections, qzvpp basis sets, model species characterized, interchain dispersion interactions, dlpno – ccsd, canonical ccsd ­(, two functionals deviate, selected metal atoms, pex ··· pex, 25 dft functionals, polyethylene chains cross, metal atoms, chains cross, shell pex, five functionals, dft functionals, within 5, small pe3, particularly problematic, iterative triples, covalent c, cooperative effect, c bonds

العلاقة: https://figshare.com/articles/journal_contribution/DFT_Functionals_for_Modeling_of_Polyethylene_Chains_Cross-Linked_by_Metal_Atoms_DLPNO_CCSD_T_Benchmark_Calculations/16434821Test

الإتاحة: https://doi.org/10.1021/acs.jpca.1c04793.s002Test