A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (415 views)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
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Paper type: Journal Article,
Impact factor: 1.86, 5-year impact factor: 1.839
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097
Keywords: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,
Affiliations:
*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
References:
Not available.
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 1.86, 5-year impact factor: 1.839
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097
Keywords: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,
Affiliations:
*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
References:
Not available.
A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
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.
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.
A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
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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
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Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (752 views)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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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 (649 views)
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
View Export to BibTeX Export to EndNote
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (752 views)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
View Export to BibTeX Export to 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 (649 views)
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
View Export to BibTeX Export to EndNote
2 Records (2 excluding Abstracts).
Total impact factor: 3.093 (3.093 excluding Abstracts).
Total 5 year impact factor: 3.177 (3.177 excluding Abstracts).
Total impact factor: 3.093 (3.093 excluding Abstracts).
Total 5 year impact factor: 3.177 (3.177 excluding Abstracts).
415 views. Last view on Friday 21 March 2025, 21:19:44
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