PLAMS环境下使用Python脚本进行COSMO-RS计算 应用1:溶解度 使用Python脚本进行溶剂筛选 第三部分: 应用2:药物共晶 使用图形窗口/Python脚本进行过剩焓的计算 应用3:共晶溶剂 使用Python脚本进行共晶点计算 共晶溶剂筛选 第四部分: 应用4:离子液体 离子液体的亨利常数计算 基于亨利常数的离子液体筛选 未来我们计划继续开展...
2022年11月5日,AMS(Amsterdam Modeling Suite)开发者荷兰SCM公司与费米科技,结合广大老师、同学们前期对讲座内容需求的反馈,联合举办COSMO-RS和COSMO-SAC在线讲座。SCM公司陈威霖博士将介绍有关COSMO-RS的理论以及计算溶液热力学性质的现实溶剂法和分段活度系数法,并展示在AMS的图形窗口中如何进行简单计算,并使用python脚...
What is COSMO-RS/SAC The COnductor-like Screening MOdel for Realistic Solvents calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models (e.g. UNIFAC). ...
Python Scripting with COSMO-RS Command Line Scripting with COSMO-RS Required Citations Keywords FAQ Documentation/ COSMO-RS/ COSMO-RS Manual 2025.1 COSMO-RS Manual 2025.1¶ AMS COSMO-RS¶AMS COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) is a program for calculating thermodynami...
2024年COSMO-RS在线讲座2:Python工作环境简介以及溶解度批量筛选脚本讲解 106 -- 7:58 App 2024年COSMO-RS在线讲座6:答疑 1555 -- 29:44 App AMS开发组COSMO-RS/COSMO-SAC中文视频讲座:第四部分-离子液体 166 -- 13:24 App 2024年COSMO-RS在线讲座5:基于PLAMS的脚本:溶解度筛选脚本、气体的离子液体溶剂筛...
2022年11月5日，AMS(Amsterdam Modeling Suite)开发者荷兰SCM公司与费米科技携手，基于老师、同学们的讲座需求反馈，共同推出COSMO-RS和COSMO-SAC在线讲座。陈威霖博士以COSMO-RS理论为起点，深入讲解计算溶液热力学性质的现实溶剂法和分段活度系数法，同时展示在AMS图形窗口中的简易计算方法与Python脚本应用...
SCM的陈威霖博士详细讲解了COSMO-RS的理论，特别聚焦于实际应用中的溶液热力学性质计算，包括现实溶剂法和分段活度系数法。他展示了如何在AMS图形界面中进行基础计算，并通过Python脚本演示了其强大的功能，涉及溶解度筛选、共晶筛选、共熔溶剂和离子液体等实例。未来，我们将持续举办此类讲座，期待您的参与。
The approach presented in this section has been implemented in an in-house Python script to reconstruct the Pourbaix diagrams from predicted reduction potentials and pKa. 2.6. Studied molecular structures In Table 1, we summarize the list of molecules studied herein to predict their pKa (names in...
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