请问计算各类金属盐、酸混合溶液中溶解纤维素的能力，报初级班够吗？

Ming_Chan

本人研究纤维素在各种溶剂中的溶解、以及后续成膜和应用；
本人在阅读文献时，看到一篇文献（https://doi.org/10.1016/j.carbpol.2021.118473）使用DFT计算来分析cellobiose的结构和溶剂与cellobiose之间的分子相互作用和溶液的酸解离常数（pKa），但是我和我身边的师兄师姐没有有关于此的基础。通过查询看到了北京科音开设的初级量子化学培训班，以及本论坛。
不知道报初级班是否能满足这些计算需求、补足这些计算所需要的理论基础？以及对于这样体系的计算所需要的计算机配置要求高吗？


文献中关于计算的章节描述：
2.4. DFT calculations

Based on the role of H-bond donor-acceptor pairing in DES, three metal salt hydrates were evaluated for the synthesis of new solvents. LiCl·3H2O, MgCl2·3H2O, ZnCl2·3H2O are denoted as MS1, MS2, MS3, respectively. The structure of cellobiose and molecular interactions between the solvent and cellobiose in this work were studied using the Gaussian 16 package, with all samples optimized at the M06-2X/6-311+G⁎⁎ level. Frequency analyses were carried out for the optimized structures to verify energy minima and provide zero-point energy corrections. Thermochemical characteristics were also assessed to ensure consistency and reproducibility. To eliminate the dispersion effect, the empirical dispersion keyword = gd3 was added to the route section and the calculations were optimized without symmetry restrictions. MultiWFN code (Lu and Chen, 2012) was used to analyze the calculation results.

2.5. pKa calculations

Acid dissociation constant (pKa) was used to quantitatively measure the strength of an acid in solution (the low the pKa value, the stronger acidity the solvent) (Shokri et al., 2013). The pKa calculations were also performed using the Gaussian 16 package, and the geometry and harmonic frequencies of each species were optimized employing the B3LYP/6-311+G⁎⁎ method. Zero-point vibrational energy corrections were obtained by using the same method while single-point electronic energy values were calculated at the B2PLYPD3/def2TZVP and B3LYP/6-311+G⁎⁎ levels. The detailed calculation methods see Note S2.

sobereva

这段文字里涉及的几何优化、振动分析、获得热力学量等都是常规量子化学计算，参加过北京科音初级量子化学培训班就都能顺利计算了

Ming_Chan

sobereva 发表于 2022-6-16 14:15
这段文字里涉及的几何优化、振动分析、获得热力学量等都是常规量子化学计算，参加过北京科音初级量子化学培 ...

十分感谢您的解答！