Matches in SemOpenAlex for { <https://semopenalex.org/work/W2886742118> ?p ?o ?g. }
- W2886742118 abstract "We present a computational study on the spectroscopic properties of UV‐Vis absorbing dyes in water solution. We model the solvation environment by using both continuum and discrete models, with and without polarization, to establish how the physical and chemical properties of the solute–solvent interaction may affect the spectroscopic response of aqueous systems. Seven different compounds were chosen, representing different classes of organic molecules. The classical atomistic description of the solvent molecules was enriched with polarization effects treated by means of the fluctuating charges (FQ) model, propagated to the first‐order response function of the quantum‐mechanical (QM) solute to include its effects withing the modeling of the electronic excitations of the systems. Results obtained with the QM/FQ model were compared with those from continuum solvation models as well as nonpolarizable atomistic models, and then confronted with the experimental values to determine the accuracy that can be expected with each level of theory. Moreover, a thorough structural analysis using molecular dynamics simulations is provided for each system." @default.
- W2886742118 created "2018-08-22" @default.
- W2886742118 creator A5019235519 @default.
- W2886742118 creator A5037244290 @default.
- W2886742118 creator A5047298129 @default.
- W2886742118 creator A5049683350 @default.
- W2886742118 creator A5050714149 @default.
- W2886742118 creator A5051468671 @default.
- W2886742118 creator A5060833721 @default.
- W2886742118 creator A5081229473 @default.
- W2886742118 date "2018-07-31" @default.
- W2886742118 modified "2023-09-30" @default.
- W2886742118 title "Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling" @default.
- W2886742118 cites W1031578623 @default.
- W2886742118 cites W1571259024 @default.
- W2886742118 cites W1964490726 @default.
- W2886742118 cites W1972806457 @default.
- W2886742118 cites W1975155744 @default.
- W2886742118 cites W1980766020 @default.
- W2886742118 cites W1980809949 @default.
- W2886742118 cites W1983565125 @default.
- W2886742118 cites W1984007963 @default.
- W2886742118 cites W1984104023 @default.
- W2886742118 cites W1985294501 @default.
- W2886742118 cites W1991731291 @default.
- W2886742118 cites W1997151511 @default.
- W2886742118 cites W2000576985 @default.
- W2886742118 cites W2001662033 @default.
- W2886742118 cites W2012633735 @default.
- W2886742118 cites W2014541278 @default.
- W2886742118 cites W2026498919 @default.
- W2886742118 cites W2028394799 @default.
- W2886742118 cites W2028459232 @default.
- W2886742118 cites W2028751304 @default.
- W2886742118 cites W2035879838 @default.
- W2886742118 cites W2038709937 @default.
- W2886742118 cites W2039588355 @default.
- W2886742118 cites W2042276199 @default.
- W2886742118 cites W2047620092 @default.
- W2886742118 cites W2050286573 @default.
- W2886742118 cites W2054029703 @default.
- W2886742118 cites W2054656718 @default.
- W2886742118 cites W2057477511 @default.
- W2886742118 cites W2058848030 @default.
- W2886742118 cites W2060079863 @default.
- W2886742118 cites W2062852634 @default.
- W2886742118 cites W2067174909 @default.
- W2886742118 cites W2067812649 @default.
- W2886742118 cites W2076049070 @default.
- W2886742118 cites W2078503243 @default.
- W2886742118 cites W2080116234 @default.
- W2886742118 cites W2085186578 @default.
- W2886742118 cites W2090391132 @default.
- W2886742118 cites W2090997795 @default.
- W2886742118 cites W2094622178 @default.
- W2886742118 cites W2099407940 @default.
- W2886742118 cites W2107154537 @default.
- W2886742118 cites W2110300847 @default.
- W2886742118 cites W2127522551 @default.
- W2886742118 cites W2128572087 @default.
- W2886742118 cites W2137527519 @default.
- W2886742118 cites W2143499896 @default.
- W2886742118 cites W2147993766 @default.
- W2886742118 cites W2157291520 @default.
- W2886742118 cites W2158788902 @default.
- W2886742118 cites W2163335704 @default.
- W2886742118 cites W2165048143 @default.
- W2886742118 cites W2165606659 @default.
- W2886742118 cites W2169669031 @default.
- W2886742118 cites W2252328251 @default.
- W2886742118 cites W2286713638 @default.
- W2886742118 cites W2295519278 @default.
- W2886742118 cites W2312459420 @default.
- W2886742118 cites W2314023052 @default.
- W2886742118 cites W2316014709 @default.
- W2886742118 cites W2321981856 @default.
- W2886742118 cites W2322019255 @default.
- W2886742118 cites W2323374658 @default.
- W2886742118 cites W2325423990 @default.
- W2886742118 cites W2327674687 @default.
- W2886742118 cites W2330508077 @default.
- W2886742118 cites W2332448962 @default.
- W2886742118 cites W2332877581 @default.
- W2886742118 cites W2333408473 @default.
- W2886742118 cites W2333481654 @default.
- W2886742118 cites W2334722730 @default.
- W2886742118 cites W2341723739 @default.
- W2886742118 cites W2421993078 @default.
- W2886742118 cites W2462834650 @default.
- W2886742118 cites W2472550284 @default.
- W2886742118 cites W2512582119 @default.
- W2886742118 cites W2529393512 @default.
- W2886742118 cites W2533065494 @default.
- W2886742118 cites W2554852011 @default.
- W2886742118 cites W2739736638 @default.
- W2886742118 cites W2755544727 @default.
- W2886742118 cites W2761409750 @default.
- W2886742118 cites W2770784945 @default.
- W2886742118 cites W2784001405 @default.
- W2886742118 cites W2788821288 @default.