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Excitation spectra of Ag3–DNA bases complexes : A benchmark study. / Максимов, Дмитрий Алексеевич; Помогаев, Владимир; Кононов, Алексей Игоревич.

In: Chemical Physics Letters, Vol. 673, 2017, p. 11-18.

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

Harvard

Максимов, ДА, Помогаев, В & Кононов, АИ 2017, 'Excitation spectra of Ag3–DNA bases complexes: A benchmark study', Chemical Physics Letters, vol. 673, pp. 11-18. https://doi.org/10.1016/j.cplett.2017.01.074, https://doi.org/10.1016/j.cplett.2017.01.074

APA

Максимов, Д. А., Помогаев, В., & Кононов, А. И. (2017). Excitation spectra of Ag3–DNA bases complexes: A benchmark study. Chemical Physics Letters, 673, 11-18. https://doi.org/10.1016/j.cplett.2017.01.074, https://doi.org/10.1016/j.cplett.2017.01.074

Vancouver

Максимов ДА, Помогаев В, Кононов АИ. Excitation spectra of Ag3–DNA bases complexes: A benchmark study. Chemical Physics Letters. 2017;673:11-18. https://doi.org/10.1016/j.cplett.2017.01.074, https://doi.org/10.1016/j.cplett.2017.01.074

Author

Максимов, Дмитрий Алексеевич ; Помогаев, Владимир ; Кононов, Алексей Игоревич. / Excitation spectra of Ag3–DNA bases complexes : A benchmark study. In: Chemical Physics Letters. 2017 ; Vol. 673. pp. 11-18.

BibTeX

@article{82387e4c58fb4109bb175fad97095bc1,
title = "Excitation spectra of Ag3–DNA bases complexes: A benchmark study",
abstract = "Assessment of different ab initio and TDDFT methods was studied for calculation of the excitation energies of the complexes of pyrimidine bases with positively charged Ag3+clusters. Performance of CIS, CIS(D), CC2, ADC(2), MP2, and TDDFT techniques with the use of different hybrid–GGA and meta–hybrid–GGA functionals and basis sets is studied. We found that M06–2X functional shows good accuracy in comparison with the ADC(2) ab initio method and that the geometry optimization approach can strongly affect the excitation spectra of the complexes. Our results may have important implications for further studies of ligand–stabilized silver nanoclusters.",
keywords = "DFT, DNA, Excited states, Fluorescent silver nanoclusters, TDDFT",
author = "Максимов, {Дмитрий Алексеевич} and Владимир Помогаев and Кононов, {Алексей Игоревич}",
note = "Funding Information: The authors acknowledge RSF for a research grant 16-13-10090. Calculations were carried out on the Stallo supercomputer at the University of Troms? with the support of the Norwegian Supercomputer Program (Grant No. NN4654K). Publisher Copyright: {\textcopyright} 2017",
year = "2017",
doi = "10.1016/j.cplett.2017.01.074",
language = "English",
volume = "673",
pages = "11--18",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Excitation spectra of Ag3–DNA bases complexes

T2 - A benchmark study

AU - Максимов, Дмитрий Алексеевич

AU - Помогаев, Владимир

AU - Кононов, Алексей Игоревич

N1 - Funding Information: The authors acknowledge RSF for a research grant 16-13-10090. Calculations were carried out on the Stallo supercomputer at the University of Troms? with the support of the Norwegian Supercomputer Program (Grant No. NN4654K). Publisher Copyright: © 2017

PY - 2017

Y1 - 2017

N2 - Assessment of different ab initio and TDDFT methods was studied for calculation of the excitation energies of the complexes of pyrimidine bases with positively charged Ag3+clusters. Performance of CIS, CIS(D), CC2, ADC(2), MP2, and TDDFT techniques with the use of different hybrid–GGA and meta–hybrid–GGA functionals and basis sets is studied. We found that M06–2X functional shows good accuracy in comparison with the ADC(2) ab initio method and that the geometry optimization approach can strongly affect the excitation spectra of the complexes. Our results may have important implications for further studies of ligand–stabilized silver nanoclusters.

AB - Assessment of different ab initio and TDDFT methods was studied for calculation of the excitation energies of the complexes of pyrimidine bases with positively charged Ag3+clusters. Performance of CIS, CIS(D), CC2, ADC(2), MP2, and TDDFT techniques with the use of different hybrid–GGA and meta–hybrid–GGA functionals and basis sets is studied. We found that M06–2X functional shows good accuracy in comparison with the ADC(2) ab initio method and that the geometry optimization approach can strongly affect the excitation spectra of the complexes. Our results may have important implications for further studies of ligand–stabilized silver nanoclusters.

KW - DFT

KW - DNA

KW - Excited states

KW - Fluorescent silver nanoclusters

KW - TDDFT

UR - http://www.scopus.com/inward/record.url?scp=85012177486&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2017.01.074

DO - 10.1016/j.cplett.2017.01.074

M3 - Article

AN - SCOPUS:85012177486

VL - 673

SP - 11

EP - 18

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 28203934