Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles.
Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles.
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量子化学与分子动力学耦合产生的共轭材料的性质。
DOI：
10.1021/acs.jpca.0c07213
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Prentice AW
中科院分区：
文献类型：
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作者：
Prentice AW
我们提供了一套分子动力学模拟，采用专门为有机 π 共轭材料参数化的力场。将所得的构象系综与量子化学计算相结合，并提取光电应用感兴趣的量，即基态和激发态能量、振荡器强度和偶极矩。这种组合方法不仅可以探索构型景观，还可以探索模拟中每个框架所产生的电子特性，从而探索构象和特性之间的联系。对采样和收敛要求进行了研究，以产生整体的可靠平均值。通常 800 到 1000 个构象足以确保特性的收敛。然而，对于某些低聚物，需要更多的配置来实现振荡器强度和偶极矩大小的收敛。
We provide a set of molecular dynamics simulations employing a force field specifically parameterized for organic π-conjugated materials. The resulting conformation ensemble was coupled to quantum chemistry calculations, and quantities of interest for optoelectronic applications, namely, ground- and excited-state energies, oscillator strengths, and dipole moments were extracted. This combined approach allowed not only exploration of the configurational landscape but also of the resulting electronic properties of each frame within the simulation and thus probe the link between conformation and property. A study was made of the sampling and convergence requirements to yield reliable averages over the ensemble. Typically between 800 and 1000 conformations were sufficient to ensure convergence of properties. However, for some oligomers, more configurations were required to achieve convergence of the oscillator strength and magnitude of the dipole moment.
稀溶液中低聚噻吩低能单线态电子激发的热和环境影响：理论和实验研究
影响因子：
1.7
作者：
M. Aschi;A. Amadei;Andrea Pellegrino;Nicola Perin;R. Po'
通讯作者：
R. Po'
作为氢化酶模拟物支架的二茂铁-肽缀合物的力场开发和分子动力学模拟。
影响因子：
--
作者：
Xavier de Hatten;Z. Cournia;I. Huc;Jeremy C. Smith;N. Metzler‐Nolte
通讯作者：
N. Metzler‐Nolte
影响因子：
5.5
作者：
Bloom, Jacob W. G.;Wheeler, Steven E.
通讯作者：
Wheeler, Steven E.