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^*

^*Bu çalışma için yazışmadan sorumlu yazar

Bilişim Enstitüsü

Scientific and Technological Research Council of Turkey

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

6 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Makale numarası	244302
Dergi	Journal of Chemical Physics
Hacim	151
Basın numarası	24
DOI'lar	https://doi.org/10.1063/1.5131754
Yayın durumu	Yayınlandı - 28 Ara 2019

Bibliyografik not

Publisher Copyright:
© 2019 Author(s).

Finansman

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.

Finansörler	Finansör numarası
Informatics Institute of Istanbul Technical University
Türkiye Bilimsel ve Teknolojik Araştirma Kurumu	1002132012, TÜBİTAK-114Z529

Belgeye Erişim

10.1063/1.5131754

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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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.",

author = "Adem Tekin",

note = "Publisher Copyright: {\textcopyright} 2019 Author(s).",

year = "2019",

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AB - 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.

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ER -

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

Özet

Bibliyografik not

Finansman

Belgeye Erişim

Diğer Dosyalar ve Linkler

Parmak izi

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