Abstract
Computational methods of molecular modeling, including quantum chemistry, molecular dynamics, as well as multilevel quantum mechanics/molecular mechanics (QM/MM) approaches, were applied to study fragments of selected photoreceptor systems. Large-scale molecular systems modeling natural photosynthetic centers and components of prospective solar cells containing titanium dioxide and organic dye molecules were chosen as the most important representatives. It is shown that the modern computational approaches are capable of predicting structures and spectra of such complicated molecular aggregates.
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References
A. Warshel, M. Levitt, J. Mol. Biol., 1976, 103, 227.
M. Karplus, A. Warshel, J. Am. Chem. Soc., 1972, 94, 5612.
A. V. Nemukhin, Soros. Obrazov. Zh. [Soros Educational J.], 1998, No. 6, 48 (in Russian).
A. V. Nemukhin, B. L. Grigorenko, S. V. Lushchekina, S. D. Varfolomeev, Russ. Chem. Rev., 2012, 81, 1011.
A. V. Nemukhin, B. L. Grigorenko, A. P. Savitsky, Acta Naturae, 2009, 1, 33.
K. B. Bravaya, B. L. Grigorenko, A. V. Nemukhin, A. I. Krylov, Acc. Chem. Res., 2012, 45, 265.
W. Kohn, L. J. Sham, Phys. Rev., 1965, 140, A1133.
J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865.
C. Adamo, V. Barone, J. Chem. Phys., 1999, 110, 6158.
D. G. Fedorov, K. Kitaura, in Modern Methods for Theoretical Physical Chemistry of Biopolymers, Eds E. B. Starikov, J. P. Lewis, S. Tanaka, Elsevier, Amsterdam, 2006, p. 3.
J. Hutter, M. Iannuzzi, F. Schiffmann, J. Vande Vondele, WIREs Comput. Mol. Sci., 2013, 4, 15.
J. Ridley, M. Zerner, Theor. Chim. Acta, 1973, 32, 111.
H. Nakano, J. Chem. Phys., 1993, 99, 7983.
A. A. Granovsky, J. Chem. Phys., 2011, 134, 214113.
Fundamentals of Time-Dependent Density Functional Theory, Eds M. A. L. Marques, N. T. Maitra, F. M. S. Nogueira, E. K. U. Gross, A. Rubio, Springer, Heidelberg, 2012, 559 pp.
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem., 1993, 14, 1347.
A. A. Granovsky, Firefly version 8.0.0, http://classic.chem.msu.su/gran/firefly/index.html.
F. Neese, WIREs Comput. Molec. Sci., 2012, 2, 73.
M. T. Madigan, Science, 1984, 225, 313.
T. Nogi, I. Fathir, M. Kobayashi, T. Nozawa, K. Miki, Proc. Nat. Acad. Sci. USA, 2000, 97, 13561.
Z. Y. Wang, M. Shimonaga, H. Suzuki, M. Kobayashi, T. Nozawa, Photosynth. Res., 2003, 78, 133.
B. L. Grigorenko, A. V. Nemukhin, Zh.-P. Zhan, P. Vang, Moscow Univ. Chem. Bull. (Engl. Transl.), 2011, 66, 80 [Vestnik Mosk. Un-ta, Ser. 2, Khim., 2011, 52, 99].
M. G. Khrenova, I. V. Polyakov, B. L. Grigorenko, A. V. Nemukhin, Moscow Univ. Chem. Bull. (Engl. Transl.), 2013, 68, 80 [Vestnik Mosk. Un-ta, Ser. 2, Khim., 2013, 54, 78].
F. Ma, Y. Kimura, X. H. Zhao, Y. S. Wu, P. Wang, L. M. Fu, Z. Y. Wang, J. P. Zhang, Biophys. J., 2008, 95, 3349.
M. Grätzel, Nature, 2001, 414, 338.
F. Schiffmann, J. Vandevondele, J. Hutter, A. Urakawa, R. Wirz, A. Baiker, Proc. Natl. Acad. Sci. USA, 2010, 107, 4830.
I. V. Polyakov, A. A. Moscovsky, M. G. Khrenova, A. V. Nemukhin, Moscow Univ. Chem. Bull. (Engl. Transl.), 2013, 54, 77 [Vestnik Mosk. Un-ta, Ser. 2, Khim., 2013, 54, 75].
S. Kim, J. K. Lee, S. O. Kang, J. Ko, J. H. Yum, S. Fantacci, F. De Angelis, D. Di Censo, M. K. Nazeeruddin, M. Grätzel, J. Am. Chem. Soc., 2006, 128, 16701.
M. Pastore S. Fantacci, F. De Angelis, J. Phys. Chem. C, 2013, 117, 3685.
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Based on the materials of the XXV Conference “Modern Chemical Physics” (September 20–October 1, 2013, Tuapse).
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1703–1709, August, 2014.
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Nemukhin, A.V., Khrenova, M.G., Polyakov, I.V. et al. Computer modeling of components of photoreceptor systems. Russ Chem Bull 63, 1703–1709 (2014). https://doi.org/10.1007/s11172-014-0656-x
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DOI: https://doi.org/10.1007/s11172-014-0656-x