Matches in SemOpenAlex for { <https://semopenalex.org/work/W2605372779> ?p ?o ?g. }
- W2605372779 abstract "Employing density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations in combination with the semiclassical nuclear ensemble method, we have simulated the photoabsorption spectra of the four canonical DNA nucleobases in aqueous solution. In order to model the effects of solvation, for each nucleobase, a number of solvating water molecules were explicitly included in the simulations, and additionally, the bulk solvent was represented by a continuous polarizable medium. We find that the effect of the solvation shell in general is significant, and its inclusion improves the realism of the spectral simulations. The involvement of lone electron pairs in the hydrogen bonding with the solvating water molecules has the effect of systematically increasing the energies of vertical excitation into the [Formula: see text]-type states. Apart from a systematic blue shift of around [Formula: see text][Formula: see text]eV observed in the absorption peaks, the calculated photoabsorption spectra reproduce the measured ones with good accuracy. The photoabsorption spectra are dominated by excited states with [Formula: see text] and partial [Formula: see text] character. No low-energy charge transfer states are observed with the use of the CAM-B3LYP and M06-2X functionals." @default.
- W2605372779 created "2017-04-14" @default.
- W2605372779 creator A5000064849 @default.
- W2605372779 creator A5011433872 @default.
- W2605372779 creator A5029288551 @default.
- W2605372779 creator A5035601749 @default.
- W2605372779 creator A5044715995 @default.
- W2605372779 creator A5052609433 @default.
- W2605372779 date "2017-04-04" @default.
- W2605372779 modified "2023-09-24" @default.
- W2605372779 title "Linear photoabsorption spectra and vertical excitation energies of microsolvated DNA nucleobases in aqueous solution" @default.
- W2605372779 cites W1499770538 @default.
- W2605372779 cites W1506967528 @default.
- W2605372779 cites W1829637601 @default.
- W2605372779 cites W1895201840 @default.
- W2605372779 cites W1971290862 @default.
- W2605372779 cites W1973731623 @default.
- W2605372779 cites W1974620958 @default.
- W2605372779 cites W1979006021 @default.
- W2605372779 cites W1985092930 @default.
- W2605372779 cites W1989829556 @default.
- W2605372779 cites W1992782718 @default.
- W2605372779 cites W1993449464 @default.
- W2605372779 cites W1999531146 @default.
- W2605372779 cites W2002289388 @default.
- W2605372779 cites W2003112431 @default.
- W2605372779 cites W2003914646 @default.
- W2605372779 cites W2013785409 @default.
- W2605372779 cites W2015581759 @default.
- W2605372779 cites W2016048877 @default.
- W2605372779 cites W2024689358 @default.
- W2605372779 cites W2026630018 @default.
- W2605372779 cites W2026743476 @default.
- W2605372779 cites W2029961407 @default.
- W2605372779 cites W2040207297 @default.
- W2605372779 cites W2046424037 @default.
- W2605372779 cites W2053242843 @default.
- W2605372779 cites W2065556839 @default.
- W2605372779 cites W2075432594 @default.
- W2605372779 cites W2080145954 @default.
- W2605372779 cites W2080554238 @default.
- W2605372779 cites W2093551027 @default.
- W2605372779 cites W2100805298 @default.
- W2605372779 cites W2105684404 @default.
- W2605372779 cites W2126767492 @default.
- W2605372779 cites W2144917465 @default.
- W2605372779 cites W2150697053 @default.
- W2605372779 cites W2163559977 @default.
- W2605372779 cites W2167575758 @default.
- W2605372779 cites W2177527467 @default.
- W2605372779 cites W2261190612 @default.
- W2605372779 cites W2288878158 @default.
- W2605372779 cites W2295278109 @default.
- W2605372779 cites W2317152657 @default.
- W2605372779 cites W2321250564 @default.
- W2605372779 cites W2325826781 @default.
- W2605372779 cites W2329144784 @default.
- W2605372779 cites W2329476437 @default.
- W2605372779 cites W2331222430 @default.
- W2605372779 cites W2331983357 @default.
- W2605372779 cites W2340936029 @default.
- W2605372779 cites W2343219550 @default.
- W2605372779 cites W2512582119 @default.
- W2605372779 doi "https://doi.org/10.1142/s0219633617500286" @default.
- W2605372779 hasPublicationYear "2017" @default.
- W2605372779 type Work @default.
- W2605372779 sameAs 2605372779 @default.
- W2605372779 citedByCount "2" @default.
- W2605372779 countsByYear W26053727792018 @default.
- W2605372779 countsByYear W26053727792019 @default.
- W2605372779 crossrefType "journal-article" @default.
- W2605372779 hasAuthorship W2605372779A5000064849 @default.
- W2605372779 hasAuthorship W2605372779A5011433872 @default.
- W2605372779 hasAuthorship W2605372779A5029288551 @default.
- W2605372779 hasAuthorship W2605372779A5035601749 @default.
- W2605372779 hasAuthorship W2605372779A5044715995 @default.
- W2605372779 hasAuthorship W2605372779A5052609433 @default.
- W2605372779 hasConcept C121332964 @default.
- W2605372779 hasConcept C1276947 @default.
- W2605372779 hasConcept C147789679 @default.
- W2605372779 hasConcept C184651966 @default.
- W2605372779 hasConcept C184779094 @default.
- W2605372779 hasConcept C185592680 @default.
- W2605372779 hasConcept C41999313 @default.
- W2605372779 hasConcept C4839761 @default.
- W2605372779 hasConcept C552990157 @default.
- W2605372779 hasConcept C55493867 @default.
- W2605372779 hasConcept C61234307 @default.
- W2605372779 hasConcept C62520636 @default.
- W2605372779 hasConcept C75473681 @default.
- W2605372779 hasConcept C83581075 @default.
- W2605372779 hasConceptScore W2605372779C121332964 @default.
- W2605372779 hasConceptScore W2605372779C1276947 @default.
- W2605372779 hasConceptScore W2605372779C147789679 @default.
- W2605372779 hasConceptScore W2605372779C184651966 @default.
- W2605372779 hasConceptScore W2605372779C184779094 @default.
- W2605372779 hasConceptScore W2605372779C185592680 @default.
- W2605372779 hasConceptScore W2605372779C41999313 @default.
- W2605372779 hasConceptScore W2605372779C4839761 @default.
- W2605372779 hasConceptScore W2605372779C552990157 @default.