 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 8]](je5055fig8mag.jpg)
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Figure 8
(a)–(e) Heat capacity for five compounds obtained from calorimetry (blue circles), pure DFT Γ-point calculations (green dashed line), DFT Γ-point calculations with acoustic mode frequencies of 50 cm−1 (solid red line) and NoMoRe (solid blue line). (f)–(j) Difference between heat capacity from calorimetry and DFT Γ-point calculations with acoustic mode frequencies of 50 cm−1 (blue line) and NoMoRe (green line). Heat capacity was computed only for temperatures for which the calorimetric data were available (circles). Plots are generated for: (a) and (f) urea, (b) and (g) α-glycine, (c) and (h) β-glycine, (d) and (i) benzoic acid, (e) and (j) 4′-hydroxyacetophenone. Reproduced from Hoser et al. (2021  ) with permission from the Royal Society of Chemistry. |
![[Figure 8]](je5055fig8.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
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