Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials

Isaac J. Sugden; Claire S. Adjiman; Constantinos C. Pantelides

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Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials

机译：AB Initio晶体结构中的分子内能量的准确有效地表示。 II。平滑的分子内潜力

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The application of crystal structure prediction (CSP) to industrially relevant molecules requires the handling of increasingly large and flexible compounds. A revised model for the effect of molecular flexibility on the lattice energy that removes the discontinuities and non-differentiabilities present in earlier models (Sugden et al., 2016), with a view to improving the performance of CSP is presented. The approach is based on the concept of computing a weighted average of local models, and has been implemented within the CrystalPredictor code. Through the comparative investigation of several compounds studied in earlier literature, it is shown that this new model results in large reductions in computational effort (of up to 65%) and in significant increases in reliability. The approach is further applied to investigate, for the first time, the computational polymorphic landscape of flufenamic acid for Z' = 1 structures, resulting in the successful identification of all three experimentally resolved polymorphs within reasonable computational time.

机译：将晶体结构预测（CSP）应用于工业相关分子的应用需要处理越来越大的柔韧化合物。修订模型，用于消除早期模型中的不连续性和非州性的晶格能量的影响模型（Sugden等，2016），以提高CSP的性能，提出了CSP的性能。该方法基于计算本地模型的加权平均值的概念，并且已经在CrystryPredictor码内实现。通过对早期文献中研究的几种化合物的比较调查，表明这种新模型导致计算努力（高达65％）的减少，并且可靠性显着增加。本方法进一步应用于首次进行氟苯酸的计算多态性景观，用于Z'= 1结构，导致在合理的计算时间内成功地识别所有三种实验分辨的多晶型物。

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《Acta Crystallographica, Section B. Structural science, crystal engineering and materials》 |2019年第3期|共11页
作者
Isaac J. Sugden; Claire S. Adjiman; Constantinos C. Pantelides;
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Molecular Systems Engineering Group Centre for Process Systems Engineering Department of Chemical Engineering Imperial College London London SW7 2AZ UK;

Molecular Systems Engineering Group Centre for Process Systems Engineering Department of Chemical Engineering Imperial College London London SW7 2AZ UK;

Molecular Systems Engineering Group Centre for Process Systems Engineering Department of Chemical Engineering Imperial College London London SW7 2AZ UK;

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原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
crystal structure prediction; computational chemistry; crystallography;

机译：晶体结构预测;计算化学;晶体学;

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1. Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials [J] . Isaac J. Sugden, Claire S. Adjiman, Constantinos C. Pantelides Acta Crystallographica, Section B. Structural science, crystal engineering and materials . 2019,第3期

机译：AB Initio晶体结构中的分子内能量的准确有效地表示。 II。平滑的分子内潜力
2. Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models [J] . Isaac Sugden, Claire S. Adjiman, Constantinos C. Pantelides Acta Crystallographica, Section B. Structural science, crystal engineering and materials . 2016,第6期

机译：从头开始生成晶体结构的分子内能量的准确和有效表示。一，自适应局部近似模型
3. Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models [J] . Sugden Isaac, Adjiman Claire S., Pantelides Constantinos C. Acta crystallographica. Section F, Structural biology communications . 2016,第6期

机译：AB Initio晶体结构中的分子内能量的准确有效地表示。 I.自适应局部近似模型
4. Ab Initio and improved empirical potentials for the calculation of the anharmonic vibrational states and intramolecular mode coupling of N-methylacetamide [C] . Susan K. Gregurick, Galina M. Chaban, R. Benny Gerber 2001 International Conference on Computational Nanoscience ICCN 2001, Mar 19-21, 2001, South Carolina, U.S.A. . 2001

机译：从头算和改进的经验潜力，用于计算N-甲基乙酰胺的非谐振动态和分子内模式耦合
5. An ab-initio study of vibration dynamics in hydrogen-bonded compounds and intramolecular energy flow in the HDO molecule. [D] . Alexandrov, Vadim Igorevich. 2001

机译：从头开始研究氢键化合物中的振动动力学和HDO分子中的分子内能流。
6. Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models [O] . Isaac Sugden, Claire S. Adjiman, Constantinos C. Pantelides -1

机译：从头开始生成晶体结构的分子内能量的准确和有效表示。一自适应局部近似模型
7. Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part II. Smoothed intramolecular potentials [O] . Isaac Sugden, Claire Adjiman, Costas Pantelides 2018

机译：AB Initio晶体结构中的分子内能量的准确和高效表示。第二部分。平滑的分子内潜力
8. Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide [R] . Gregurick, Susan K., Chaban, Galina M., Gerber, R. Benny 2001

机译：从头算和改进的经验电位计算N-甲基乙酰胺的非谐振动态和分子内模式耦合

Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials

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