A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (157 visite)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Tipo di articolo: Journal Article,
Impact factor: 1.86, Impact factor a 5 anni: 1.839
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097
Parole chiave: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,
Affiliazioni:
*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
Riferimenti:
Brown, R., Lennon, J.J., (1995) Anal. Chem., 67, p. 199
Van Berkel, G.J., McLuckey, S.A., Glish, G.L., (1992) Anal. Chem., 64, p. 1586
Roca-Sanjuán, D., Rubio, M., Merchán, M., Serrano-Andrés, L., (2006) J. Chem. Phys., 125
Kamiya, M., Hirata, S., (2006) J. Chem. Phys., 125
Slavíček, P., Winter, B., Faubel, M., Bradforth, S.E., Jungwirth, P., (2009) J. Am. Chem. Soc., 131, p. 6460
Shroeder, C.A., Pluharova, E., Seidel, R., Schroeder, W.P., Faubel, M., Slavíček, P., Winter, B., Bradforth, S.E., (2015) J. Am. Chem. Soc., 137, p. 201
Pluharova, E., Schroeder, C., Seidel, R., Bradforth, S.E., Winter, B., Faubel, M., Slavícek, P., Jungwirth, P., (2013) J. Phys. Chem. Lett., 4, p. 3766
Pluharova, E., Jungwirth, P., Bradforth, S.E., Jungwirth, P., Slavíček, P., (2011) J. Phys. Chem. B, 115, p. 1294
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem., Int. Ed., 46, p. 405
Ferrer, F.J.A., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13
Ferrer, F.J.A., Cerezo, J., Soto, J., Improta, R., Santoro, F., (2014) Comput. Theory Chem., 1040, p. 328
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Candeias, L.P., Steenken, S., (1992) J. Am. Chem. Soc., 114, p. 699
Marguet, S., Markovitsi, D., Talbot, F., (2006) J. Phys. Chem. B, 110
Cadet, J., Douki, T., Ravanat, J.-L., (2010) Free Rad. Biol. Med., 49, p. 9
Wagenknecht, H.A., (2005) Charge Transfer in DNA: From Mechanism to Application, , Blackwell Science Publ. Oxford
Genereux, J.C., Barton, J.K., (2010) Chem. Rev., 110, p. 1642
Schuster, G.B., Long-Range Charge Transfer in DNA i (2004) Topics in Current Chemistry, 236. , Springer Berlin
Sevilla, M.D., Besler, B., Colson, A.O., (1995) J. Phys. Chem., 99, p. 1060
Cauet, E., Dehareng, D., Lievin, J., (2006) J. Phys. Chem. A, 110, p. 9200
Cauet, E., Lievin, J., (2007) Adv. Quantum Chem., 52, p. 121
Close, D.M., Ohman, K.T., (2008) J. Phys. Chem. A, 112
Rubio, M., Roca-Sanjuán, D., Serrano-Andrés, L., Merchán, M., (2009) J. Phys. Chem. B, 113, p. 2451
Bravaya, K.B., Kostko, O., Dolgikh, S., Landau, A., Ahmed, M., Krylov, A., (2010) J. Phys. Chem. A, 114
Improta, R., Scalmani, G., Barone, V., (2000) Int. J. Mass Spectrom., 201, p. 321
Khistyaev, K., Bravaya, K.B., Kamarchik, E., Kostko, O., Ahmed, M., Krylov, A.I., (2011) Faraday Discuss., 150, p. 313
Close, D.M., Crespo-Hernández, C.E., Gorb, L., Leszczynski, J., (2008) J. Phys. Chem. A, 112
Roca-Sanjuán, D., Olaso-González, G., Rubio, M., Coto, P.B., Merchán, M., Ferré, N., Ludwig, V., Serrano-Andrés, L., (2009) Pure Appl. Chem., 81, p. 743
Cauet, E., Valiev, M., Weare, J.H., (2010) J. Phys. Chem. B, 114, p. 5886
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2009) Gaussian 09, Revision D.01, , Gaussian, Inc. Wallingford, CT
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Yanai, T., Tew, D., Handy, N., (2004) Chem. Phys. Lett., 393, p. 51
Zhan, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364
Dougherty, D., Younathan, E.S., Voll, R., Abdulnur, S., McGlynn, S.P., (1978) J. Electron Spectrosc. Relat. Phenom., 13, p. 379
Fernando, H., Papadantonakis, G.A., Kim, N.S., Lebreton, P.R., (1998) Proc. Natl. Acad. Sci. U. S. A., 95, p. 5550
Yu, C., Odonnell, T.J., Lebreton, P.R., (1981) J. Phys. Chem., 85, p. 3851
Lin, J., Yu, C., Peng, S., Akiyama, I.K., Li Kao Lee, L.I., Lebreton, P.R., (1980) J. Phys. Chem., 84, p. 1006
Schlegel, H.B., (1986) J. Chem. Phys., 84, p. 4530
Esposito, L., Banyasz, A., Douki, T., Perron, M., Markovitsi, D., Improta, R., (2014) J. Am. Chem. Soc., 136
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Tipo di articolo: Journal Article,
Impact factor: 1.86, Impact factor a 5 anni: 1.839
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097
Parole chiave: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,
Affiliazioni:
*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
Riferimenti:
Brown, R., Lennon, J.J., (1995) Anal. Chem., 67, p. 199
Van Berkel, G.J., McLuckey, S.A., Glish, G.L., (1992) Anal. Chem., 64, p. 1586
Roca-Sanjuán, D., Rubio, M., Merchán, M., Serrano-Andrés, L., (2006) J. Chem. Phys., 125
Kamiya, M., Hirata, S., (2006) J. Chem. Phys., 125
Slavíček, P., Winter, B., Faubel, M., Bradforth, S.E., Jungwirth, P., (2009) J. Am. Chem. Soc., 131, p. 6460
Shroeder, C.A., Pluharova, E., Seidel, R., Schroeder, W.P., Faubel, M., Slavíček, P., Winter, B., Bradforth, S.E., (2015) J. Am. Chem. Soc., 137, p. 201
Pluharova, E., Schroeder, C., Seidel, R., Bradforth, S.E., Winter, B., Faubel, M., Slavícek, P., Jungwirth, P., (2013) J. Phys. Chem. Lett., 4, p. 3766
Pluharova, E., Jungwirth, P., Bradforth, S.E., Jungwirth, P., Slavíček, P., (2011) J. Phys. Chem. B, 115, p. 1294
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem., Int. Ed., 46, p. 405
Ferrer, F.J.A., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13
Ferrer, F.J.A., Cerezo, J., Soto, J., Improta, R., Santoro, F., (2014) Comput. Theory Chem., 1040, p. 328
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Candeias, L.P., Steenken, S., (1992) J. Am. Chem. Soc., 114, p. 699
Marguet, S., Markovitsi, D., Talbot, F., (2006) J. Phys. Chem. B, 110
Cadet, J., Douki, T., Ravanat, J.-L., (2010) Free Rad. Biol. Med., 49, p. 9
Wagenknecht, H.A., (2005) Charge Transfer in DNA: From Mechanism to Application, , Blackwell Science Publ. Oxford
Genereux, J.C., Barton, J.K., (2010) Chem. Rev., 110, p. 1642
Schuster, G.B., Long-Range Charge Transfer in DNA i (2004) Topics in Current Chemistry, 236. , Springer Berlin
Sevilla, M.D., Besler, B., Colson, A.O., (1995) J. Phys. Chem., 99, p. 1060
Cauet, E., Dehareng, D., Lievin, J., (2006) J. Phys. Chem. A, 110, p. 9200
Cauet, E., Lievin, J., (2007) Adv. Quantum Chem., 52, p. 121
Close, D.M., Ohman, K.T., (2008) J. Phys. Chem. A, 112
Rubio, M., Roca-Sanjuán, D., Serrano-Andrés, L., Merchán, M., (2009) J. Phys. Chem. B, 113, p. 2451
Bravaya, K.B., Kostko, O., Dolgikh, S., Landau, A., Ahmed, M., Krylov, A., (2010) J. Phys. Chem. A, 114
Improta, R., Scalmani, G., Barone, V., (2000) Int. J. Mass Spectrom., 201, p. 321
Khistyaev, K., Bravaya, K.B., Kamarchik, E., Kostko, O., Ahmed, M., Krylov, A.I., (2011) Faraday Discuss., 150, p. 313
Close, D.M., Crespo-Hernández, C.E., Gorb, L., Leszczynski, J., (2008) J. Phys. Chem. A, 112
Roca-Sanjuán, D., Olaso-González, G., Rubio, M., Coto, P.B., Merchán, M., Ferré, N., Ludwig, V., Serrano-Andrés, L., (2009) Pure Appl. Chem., 81, p. 743
Cauet, E., Valiev, M., Weare, J.H., (2010) J. Phys. Chem. B, 114, p. 5886
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2009) Gaussian 09, Revision D.01, , Gaussian, Inc. Wallingford, CT
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Yanai, T., Tew, D., Handy, N., (2004) Chem. Phys. Lett., 393, p. 51
Zhan, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364
Dougherty, D., Younathan, E.S., Voll, R., Abdulnur, S., McGlynn, S.P., (1978) J. Electron Spectrosc. Relat. Phenom., 13, p. 379
Fernando, H., Papadantonakis, G.A., Kim, N.S., Lebreton, P.R., (1998) Proc. Natl. Acad. Sci. U. S. A., 95, p. 5550
Yu, C., Odonnell, T.J., Lebreton, P.R., (1981) J. Phys. Chem., 85, p. 3851
Lin, J., Yu, C., Peng, S., Akiyama, I.K., Li Kao Lee, L.I., Lebreton, P.R., (1980) J. Phys. Chem., 84, p. 1006
Schlegel, H.B., (1986) J. Chem. Phys., 84, p. 4530
Esposito, L., Banyasz, A., Douki, T., Perron, M., Markovitsi, D., Improta, R., (2014) J. Am. Chem. Soc., 136
A State-Specific PCM-DFT method taking into account dynamical solvent effects in the calculation of ionization energies (IEs) is reported. Mono-methylated nucleobases, representative of DNA blocks, are used as a test case. The accuracy of several functionals is tested, the M05-2X functional providing the most consistent performance. The inclusion of some molecules of the first hydration shell does not significantly affect the computed IE. The obtained vertical and adiabatic IEs are in good agreement with the available experimental and computational results, supporting the reliability of our method, enabling the calculation of first and upper ionization energies by using a single approach. © 2015 EW MATERIALS. All rights reserved.
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32 Records (29 escludendo Abstract e Conferenze).
Impact factor totale: 138.058 (127.497 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 151.792 (141.224 escludendo Abstract e Conferenze).
Impact factor totale: 138.058 (127.497 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 151.792 (141.224 escludendo Abstract e Conferenze).
Esporta in BibTeX Esporta in EndNote
Ultima modifica di Giuseppina De Rosa in data Sunday 12 July 2020, 13:14:50
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