Towards the crystal structure of thymine: An intermolecular force field development and parallel global cluster optimizations

Adem Tekin

doi:10.1063/1.5131754

Towards the crystal structure of thymine: An intermolecular force field development and parallel global cluster optimizations

Adem Tekin^*

^*Corresponding author for this work

Informatics Institute

Scientific and Technological Research Council of Turkey

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

A new ab initio potential for the thymine dimer has been developed by using a combination of density functional theory and symmetry-adapted perturbation theory (DFT-SAPT). It has been shown that DFT-SAPT is in very good agreement with the reference CCSD(T) calculations performed for the hydrogen-bonded and stacked thymine dimers. Parallel global cluster optimizations have been carried out employing the new force field from the dimer to n = 50. It has been observed that the resulting cluster structures tend to form the building blocks of the crystal structure of thymine. This study therefore highlights the importance of dimer potentials to gain insights about the crystal structures.

Original language	English
Article number	244302
Journal	Journal of Chemical Physics
Volume	151
Issue number	24
DOIs	https://doi.org/10.1063/1.5131754
Publication status	Published - 28 Dec 2019

Bibliographical note

Publisher Copyright:
© 2019 Author(s).

Funding

This work was financially supported by the Scientific and Technological Research Council of Turkey (No. TÜBİTAK-114Z529). Computing resources are provided by the National Center for High Performance Computing of Turkey (UHEM), under Grant No. 1002132012, TÜBİTAK ULAKBİM, the High Performance and Grid Computing Center (TRUBA resources), and Informatics Institute of Istanbul Technical University.

Funders	Funder number
Informatics Institute of Istanbul Technical University
Türkiye Bilimsel ve Teknolojik Araştirma Kurumu	1002132012, TÜBİTAK-114Z529

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Towards the crystal structure of thymine: An intermolecular force field development and parallel global cluster optimizations

Abstract

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