A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (174 views visite)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Paper type Tipo di articolo: Journal Article,
Impact factor: 1.86, 5-year impact factor Impact factor a 5 anni: 1.839
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097
Keywords Parole chiave: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
References 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.
Paper type Tipo di articolo: Journal Article,
Impact factor: 1.86, 5-year impact factor Impact factor a 5 anni: 1.839
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097
Keywords Parole chiave: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
References 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.
No results. Nessun risultato. |
| Arab J Chem (restricted access accesso riservato) (48 views visite) |
| Role of risk stratification by SPECT, PET and hybrid imaging in guiding management of stable patients with ischaemic heart disease: expert pane of the EANM cardiovascular committee and EACVI (restricted access accesso riservato) (202 views visite) |
| The optical properties of adenine cation in different oligonucleotides: a PCM/TD-DFT study. (public domain dominio pubblico) (77 views visite) |
| UV-Induced Proton Transfer between DNA Strands (restricted access accesso riservato) (183 views visite) |
Vai a fine pagina Versione per copia e incolla facile Esporta tutto in BibTeX Esporta tutto in EndNote
Avitabile C, Diaferia C, Roviello V, Altamura D, Giannini C, Vitagliano L, Accardo A, Romanelli A
* Fluorescence and Morphology of Self-Assembled Nucleobases and Their Diphenylalanine Hybrid Aggregates (89 visite)
Chemistry (ISSN: 0947-6539linking), 2019 Nov 22; 25(65): 14850-14857.
Impact Factor: 5.476
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (107 visite)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Musumeci D
* Synthetic approaches to nucleopeptides containing all the four nucleobases, and nucleic acid-binding studies on a mixed-sequence nucleo-oligolysine (334 visite)
Rsc Adv (ISSN: 2046-2069), 2016 Jun; 6: 63578-63585.
Impact Factor: 3.108
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (268 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
Dettagli Esporta in BibTeX Esporta in EndNote
Roviello GN, Vicidomini C, Di Gaetano S, Capasso D, Musumeci D, Roviello V
* Solid phase synthesis and RNA-binding activity of an arginine-containing nucleopeptide (286 visite)
Rsc Adv (ISSN: 2046-2069), 2016; 6(17): 14140-14148.
Impact Factor: 3.108
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Excited States behavior of nucleobases in solution: insights from computational studies (161 visite)
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
* The effect of methylation on the excited state dynamics of aminouracils (243 visite)
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.
Impact Factor: 2.416
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (183 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
Dettagli Esporta in BibTeX Esporta in EndNote
Picconi D, Barone V, Lami A, Santoro F, Improta R
* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (225 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (175 visite)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (211 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (213 visite)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (300 visite)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (222 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (179 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Scalmani G, Frisch MJ
* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (218 visite)
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (344 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
Dettagli Esporta in BibTeX Esporta in EndNote
17 Records (17 escludendo Abstract e Conferenze).
Impact factor totale: 106.564 (106.564 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 115.272 (115.272 escludendo Abstract e Conferenze).
Impact factor totale: 106.564 (106.564 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 115.272 (115.272 escludendo Abstract e Conferenze).
Export to Esporta in BibTeX Export to Esporta in EndNote
Last modified by Ultima modifica di Giuseppina De Rosa on in data Sunday 12 July 2020, 13:14:50
174 views visite. Last view on Ultima visita in data Wednesday 21 October 2020, 21:29:30
ibb.cnr.it