Calculation of absorption spectra of silver-thiolate complexes

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List of references:

  1. Y. Cao, J. Guo, R. Shi, G. I. N. Waterhouse, J. Pan, Z. Du, Q. Yao, L. Z. Wu, C. H. Tung, J. Xie, T. Zhang. Evolution of thiolate-stabilized Ag nanoclusters from Ag-thiolate cluster intermediates // Nat. Commun. — 2018. — V. 9, no. 1. — P. 2379. — ads: 2018NatCo...9.2379C.
  2. I. Chakraborty, T. Pradeep. Atomically Precise Clusters of Noble Metals: Emerging Link between Atoms and Nanoparticles // Chem. Rev. — 2017. — V. 117, no. 12. — P. 8208–8271. — DOI: 10.1021/acs.chemrev.6b00769.
  3. S. Choi, R. M. Dickson, J. Yu. Developing luminescent silver nanodots for biological applications // Chem. Soc. Rev. — 2012. — V. 41, no. 5. — P. 1867–1891. — DOI: 10.1039/C1CS15226B.
  4. O. Christiansen, H. Koch, P. Jørgensen. The second-order approximate coupled cluster singles and doubles model CC2 // Chem. Phys. Lett. — 1995. — V. 243, no. 5–6. — P. 409–418. — DOI: 10.1016/0009-2614(95)00841-Q. — ads: 1995CPL...243..409C.
  5. F. Furche, R. Ahlrichs, C. Hättig, W. Klopper, M. Sierka, F. Weigend. Turbomole // WIREs Comput. Mol. Sci. — 2006. — V. 4. — P. 91–100. — DOI: 10.1002/wcms.1162.
  6. L. Gell, A. Kulesza, J. Petersen, M. I. S. Röhr, R. Mitrić, V. Bonačić-Koutecký. Tuning Structural and Optical Properties of Thiolate-Protected Silver Clusters by Formation of a Silver Core with Confined Electrons // J. Phys. Chem. C. — 2013. — V. 117, no. 28. — P. 14824–14831. — DOI: 10.1021/jp402931w.
  7. E. Katz, I. Willner. Integrated nanoparticle-biomolecule hybrid systems: synthesis, properties, and applications // Angew. Chem. Int. Ed. Engl. — 2004. — V. 43, no. 45. — P. 6042–6108. — DOI: 10.1002/anie.200400651.
  8. A. Kulesza, R. Mitrić, V. Bonačić-Koutecký, B. Bellina, I. Compagnon, M. Broyer, R. Antoine, P. Dugourd. Doubly charged silver clusters stabilized by tryptophan: Ag4(2+) as an optical marker for monitoring particle growth // Angew. Chem. Int. Ed. Engl. — 2011. — V. 50, no. 4. — P. 878–881. — DOI: 10.1002/anie.201005419.
  9. X. Le Guével, B. Hötzer, G. Jung, K. Hollemeyer, V. Trouillet, M. Schneider. Formation of Fluorescent Metal (Au, Ag) Nanoclusters Capped in Bovine Serum Albumin Followed by Fluorescence and Spectroscopy // J. Phys. Chem. C. — 2011. — V. 115, no. 22. — P. 10955–10963. — DOI: 10.1021/jp111820b.
  10. D. A. Maksimov, V. A. Pomogaev, A. I. Kononov. Excitation spectra of Ag3-DNA bases complexes: A benchmark study // Chem. Phys. Lett. — 2017. — V. 673. — P. 11–18. — DOI: 10.1016/j.cplett.2017.01.074. — ads: 2017CPL...673...11M.
  11. R. Mitrić, J. Petersen, A. Kulesza, V. Bonačić-Koutecký, T. Tabarin, I. Compagnon, R. Antoine, M. Broyer, P. Dugourd. Photoabsorption and photofragmentation of isolated cationic silver cluster-tryptophan hybrid systems // J. Chem. Phys. — 2007. — V. 127, no. 13. — P. 134301. — ads: 2007JChPh.127m4301M.
  12. C. Morera-Boado, F. Hidalgo, C. Noguez. On the stability of noble-metal nanoclusters protected with thiolate ligands // Europhys. Lett. — 2017. — V. 119. — P. 56002. — DOI: 10.1209/0295-5075/119/56002. — ads: 2017EL....11956002M.
  13. F. Neese. The ORCA program system // Wiley Interdiscip. Rev. Comput. Mol. Sci. — 2012. — V. 2, no. 1. — P. 73–78. — DOI: 10.1002/wcms.81.
  14. R. R. Ramazanov, A. I. Kononov. Excitation Spectra Argue for Threadlike Shape of DNA-Stabilized Silver Fluorescent Clusters // J. Phys. Chem. C. — 2013. — V. 117, no. 36. — P. 18681–18687. — DOI: 10.1021/jp404758j.
  15. R. R. Ramazanov, T. S. Sych, Z. V. Reveguk, D. A. Maksimov, A. A. Vdovichev, A. I. Kononov. Ag-DNA Emitter: Metal Nanorod or Supramolecular Complex? // J. Phys. Chem. Lett. — 2016. — V. 7, no. 18. — P. 3560–3566. — DOI: 10.1021/acs.jpclett.6b01672.
  16. P. K. Samanta, G. Periyasamy, A. K. Manna, S. K. Pati. Computational studies on structural and optical properties of single-stranded DNA encapsulated silver/gold clusters // J. Mater. Chem. — 2012. — V. 22, no. 14. — P. 6774–6781. — DOI: 10.1039/c2jm16068d.
  17. V. Sanader, R. Mitrić, V. Bonačić-Koutecký, B. Antoine R. Bellina, P. Dugourd. The nature of electronic excitations at the metal-bioorganic interface illustrated on histidine-silver hybrids // Phys. Chem. Chem. Phys. — 2014. — V. 16, no. 3. — P. 1257–1261. — DOI: 10.1039/C3CP52712C.
  18. J. Schirmer. Beyond the random-phase approximation: A new approximation scheme for the polarization propagator // Phys. Rev. A. — 1982. — V. 26. — P. 2395–2416. — DOI: 10.1103/PhysRevA.26.2395. — ads: 1982PhRvA..26.2395S.
  19. K. Siriwardana, A. Wang, M. Gadogbe, W. E. Collier, N. C. Fitzkee, D. Zhang. Studying the Effects of Cysteine Residues on Protein Interactions with Silver Nanoparticles // J. Phys. Chem. C Nanomater Interfaces. — 2015. — V. 119, no. 5. — P. 2910–2916. — DOI: 10.1021/jp512440z.
  20. V. Soto-Verdugo, H. Metiu, E. Gwinn. The properties of small Ag clusters bound to DNA bases // J. Chem. Phys. — 2010. — V. 132, no. 19. — P. 195102–195110. — DOI: 10.1063/1.3419930. — ads: 2010JChPh.132s5102S.
  21. J. F. Stanton, R. J. Bartlett. The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties // J. Chem. Phys. — 1993. — V. 98. — P. 7029–7039. — DOI: 10.1063/1.464746. — ads: 1993JChPh..98.7029S.
  22. H. T. Sun, Y. Sakka. Luminescent metal nanoclusters: controlled synthesis and functional applications // Sci. Technol. Adv. Mater. — 2013. — V. 15, no. 1. — 014205. — DOI: 10.1088/1468-6996/15/1/014205.
  23. T. S. Sych, A. A. Buglak, Z. V. Reveguk, V. A. Pmogaev, R. R. Ramazanov, A. I. Kononov. Which Amino Acids are Capable of Nucleating Fluorescent Silver Clusters in Proteins? // J. Phys. Chem. C. — 2018. — V. 122, no. 45. — P. 26275–26280. — DOI: 10.1021/acs.jpcc.8b08979.
  24. T. Tabarin, A. Kulesza, R. Antoine, R. Mitrić, M. Broyer, P. Dugourd, V. Bonacić-Koutecký. Absorption enhancement and conformational control of peptides by small silver clusters // Phys. Rev. Lett. — 2008. — V. 101, no. 21. — P. 213001. — DOI: 10.1103/PhysRevLett.101.213001. — ads: 2008PhRvL.101u3001T.
  25. M. G. Taylor, G. Mpourmpakis. Thermodynamic stability of ligand-protected metal nanoclusters // Nat. Commun. — 2017. — V. 8. — 15988. — DOI: 10.1038/ncomms15988. — ads: 2017NatCo...815988T.
  26. H. S. Toh, C. Batchelor-McAuley, K. Tschulik, R. G. Compton. Chemical interactions between silver nanoparticles and thiols: a comparison of mercaptohexanol against cysteine // Sci. China Chem. — 2014. — V. 57, no. 9. — P. 1199–1210. — DOI: 10.1007/s11426-014-5141-8.
  27. F. Weigend, R. Ahlrichs. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy // Phys. Chem. Chem. Phys. — 2005. — V. 7, no. 18. — P. 3297–3305. — DOI: 10.1039/b508541a.
  28. J. Wu, Y. Fu, Z. He, Y. Han, L. Zheng, J. Zhang, W. Li. Growth Mechanisms of Fluorescent Silver Clusters Regulated by Polymorphic DNA Templates: A DFT Study // J. Phys. Chem. B. — 2012. — V. 116, no. 5. — P. 1655–1665. — DOI: 10.1021/jp211469e.
  29. Z. Wu, E. Lanni, W. Chen, M. E. Bier, D. Ly, R. Jin. High yield, large scale synthesis of thiolateprotected Ag7 clusters // J. Am. Chem. Soc. — 2009. — V. 131, no. 46. — P. 16672–16674. — DOI: 10.1021/ja907627f.
  30. T. Yanai, D. P. Tew, N. C. Handy. A new hybrid exchange-correlation functional using the Coulombattenuating method (CAM-B3LYP) // Chem. Phys. Lett. — 2004. — V. 393, no. 1–3. — P. 51–57. — DOI: 10.1016/j.cplett.2004.06.011. — ads: 2004CPL...393...51Y.
  31. X. Yang, L. Gan, L. Han, E. Wang, J. Wang. High‐Yield Synthesis of Silver Nanoclusters Protected by DNA Monomers and DFT Prediction of their Photoluminescence Properties // Angew. Chem. Int. Ed. — 2013. — V. 52, no. 7. — P. 2022–2026. — DOI: 10.1002/anie.201205929. — ads: 2013spcn.book.....Y.
  32. Y. Zhao, D. G. Truhlar. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functional // Theor. Chem. Acc. — 2008. — V. 120, no. 1–3. — P. 215–241. — DOI: 10.1007/s00214-007-0310-x.
  33. M. Zhu, C. M. Aikens, F. J. Hollander, G. C. Schatz, R. Jin. Correlating the crystal structure of a thiolprotected Au25 cluster and optical properties // J. Am. Chem. Soc. — 2008. — V. 130, no. 18. — P. 5883–5885.

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