Control and prediction of the organic solid state: a challenge to theory and experiment(†).
Control and prediction of the organic solid state: a challenge to theory and experiment(†).
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DOI：
10.1098/rspa.2018.0351
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发表时间：
2018-09
期刊：
影响因子：
--
通讯作者：
Price SL
中科院分区：
文献类型：
--
作者：
Price SL
理论化学家定量模拟有机分子间弱作用力的能力正被用来预测它们的晶体结构和估计它们的物理性质。不断发展的晶体结构预测方法正越来越多地用于辅助有机功能材料的设计，并提供有关特种有机材料的化学上合理的多晶型物的信息，以辅助例如药物开发。然而，越来越复杂的实验研究，用于检测有机固态行为的范围提供了许多挑战，以改善定量理论，形成计算机建模的基础。计算不同有机晶体结构的相对热力学稳定性是具有挑战性的，更不用说理解决定哪些多晶型物可以观察到并且具有实际重要性的动力学效应了。然而，实验和理论之间的合作正在达到设计实验的阶段，以针对新的多晶型物的首次结晶或创造新的有机分子材料。
The ability of theoretical chemists to quantitatively model the weak forces between organic molecules is being exploited to predict their crystal structures and estimate their physical properties. Evolving crystal structure prediction methods are increasingly being used to aid the design of organic functional materials and provide information about thermodynamically plausible polymorphs of speciality organic materials to aid, for example, pharmaceutical development. However, the increasingly sophisticated experimental studies for detecting the range of organic solid-state behaviours provide many challenges for improving quantitative theories that form the basis for the computer modelling. It is challenging to calculate the relative thermodynamic stability of different organic crystal structures, let alone understand the kinetic effects that determine which polymorphs can be observed and are practically important. However, collaborations between experiment and theory are reaching the stage of devising experiments to target the first crystallization of new polymorphs or create novel organic molecular materials.
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影响因子：
3.8
作者：
Braun DE;Bhardwaj RM;Florence AJ;Tocher DA;Price SL
通讯作者：
Price SL
影响因子：
4.9
作者：
Ashbrook, Sharon E.;McKay, David
通讯作者：
McKay, David
影响因子：
8.4
作者：
Bucar, Dejan-Kresimir;Day, Graeme M.;Jones, William
通讯作者：
Jones, William
影响因子：
3.8
作者：
Day, GM;Motherwell, WDS;Jones, W
通讯作者：
Jones, W
影响因子：
3
作者：
Day, Graeme M.
通讯作者：
Day, Graeme M.