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A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (92 visite)

Muñoz-Losa A, Markovitsi D, Improta R

Chemical Physics Letters (ISSN: 0009-2614), 2015; 634: 20-24.

Tipo di articolo: Journal Article,

Impact factor: 1.86

Impact factor a 5 anni: 1.839

Parole chiave: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097

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.
*** IBB - CNR ***

CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France

Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
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[Pulisci modulo]
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (56 visite)
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.
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1 Records (1 escludendo Abstract e Conferenze).
Impact factor totale: 5.245 (5.245 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 6.016 (6.016 escludendo Abstract e Conferenze).

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