Quantum Chemistry Calculations for Metabolomics
نویسندگان
چکیده
منابع مشابه
Quantum-chemistry calculations of hydrogen adsorption
See Table 4, main manuscript. The results of periodic calculations with high loadings (n=16×8=128) were compared with the previous calculation (periodic, n=16), and with a calculation without periodic boundary conditions (cluster, n=16), in order to test the dependence of the PM6 results with the model employed (Table S2). From the values reported in Table S2 it can be observed the total simila...
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ژورنال
عنوان ژورنال: Chemical Reviews
سال: 2021
ISSN: 0009-2665,1520-6890
DOI: 10.1021/acs.chemrev.0c00901