FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3197337340> ?p ?o ?g. }

• W3197337340 endingPage "113430" @default.
• W3197337340 startingPage "113430" @default.
• W3197337340 abstract "Nonlinear optical (NLO) materials are gaining immense scientific attention in recent years due to their applications in diverse domains. An attempt is made for the first time in this study to theoretically design alkali metals (Li, Na, and K) doped 1 N-functionalized corannulene molecules. DFT method is used to investigate their geometric, thermodynamic stability, electronic and NLO properties. The EH-L gap is significantly reduced upto1.17 eV for doped isomers. The highest calculated first hyperpolarizability of the designed complexes is found to be 4.84x104 au. NBO, NCI, TDOS and PDOS analyses are used to confirm the charge transfer, type of the interaction and the participation of different fragments, respectively. TD-DFT calculations show that these molecules are transparent in the UV region and almost all isomers show λmax in the visible region. This novel approach with comparatively higher static first hyperpolarizability values will open up new possibilities for both theoretical and experimental researchers to develop novel NLO materials." @default.
• W3197337340 created "2021-09-13" @default.
• W3197337340 creator A5002075441 @default.
• W3197337340 creator A5002261444 @default.
• W3197337340 creator A5005163120 @default.
• W3197337340 creator A5009303054 @default.
• W3197337340 creator A5024263703 @default.
• W3197337340 creator A5037474094 @default.
• W3197337340 creator A5041713741 @default.
• W3197337340 creator A5077368448 @default.
• W3197337340 creator A5084837992 @default.
• W3197337340 date "2021-11-01" @default.
• W3197337340 modified "2023-10-14" @default.
• W3197337340 title "An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight" @default.
• W3197337340 cites W11476871 @default.
• W3197337340 cites W1772788358 @default.
• W3197337340 cites W1968327997 @default.
• W3197337340 cites W1977283763 @default.
• W3197337340 cites W1986936433 @default.
• W3197337340 cites W1988056072 @default.
• W3197337340 cites W1989198221 @default.
• W3197337340 cites W1993529988 @default.
• W3197337340 cites W1996003764 @default.
• W3197337340 cites W1998677763 @default.
• W3197337340 cites W2005111958 @default.
• W3197337340 cites W2009927549 @default.
• W3197337340 cites W2014117245 @default.
• W3197337340 cites W2018638740 @default.
• W3197337340 cites W2025879053 @default.
• W3197337340 cites W2031240265 @default.
• W3197337340 cites W2052568700 @default.
• W3197337340 cites W2055715855 @default.
• W3197337340 cites W2061555015 @default.
• W3197337340 cites W2065615323 @default.
• W3197337340 cites W2073636001 @default.
• W3197337340 cites W2073795738 @default.
• W3197337340 cites W2078420344 @default.
• W3197337340 cites W2086727044 @default.
• W3197337340 cites W2098619493 @default.
• W3197337340 cites W2115050354 @default.
• W3197337340 cites W2147498024 @default.
• W3197337340 cites W2157766705 @default.
• W3197337340 cites W2324037694 @default.
• W3197337340 cites W2332066082 @default.
• W3197337340 cites W2332704517 @default.
• W3197337340 cites W2475006503 @default.
• W3197337340 cites W2557133326 @default.
• W3197337340 cites W2605548149 @default.
• W3197337340 cites W2617301021 @default.
• W3197337340 cites W2692515715 @default.
• W3197337340 cites W2770765626 @default.
• W3197337340 cites W2783260204 @default.
• W3197337340 cites W2787219962 @default.
• W3197337340 cites W2789742396 @default.
• W3197337340 cites W2800991141 @default.
• W3197337340 cites W2803084923 @default.
• W3197337340 cites W2902339199 @default.
• W3197337340 cites W2909437712 @default.
• W3197337340 cites W2921213236 @default.
• W3197337340 cites W2950510463 @default.
• W3197337340 cites W2964104195 @default.
• W3197337340 cites W2969746993 @default.
• W3197337340 cites W3003377280 @default.
• W3197337340 cites W3005997213 @default.
• W3197337340 cites W3013139183 @default.
• W3197337340 cites W3037421933 @default.
• W3197337340 cites W3041596596 @default.
• W3197337340 cites W3092362454 @default.
• W3197337340 cites W4237660566 @default.
• W3197337340 doi "https://doi.org/10.1016/j.comptc.2021.113430" @default.
• W3197337340 hasPublicationYear "2021" @default.
• W3197337340 type Work @default.
• W3197337340 sameAs 3197337340 @default.
• W3197337340 citedByCount "11" @default.
• W3197337340 countsByYear W31973373402022 @default.
• W3197337340 countsByYear W31973373402023 @default.
• W3197337340 crossrefType "journal-article" @default.
• W3197337340 hasAuthorship W3197337340A5002075441 @default.
• W3197337340 hasAuthorship W3197337340A5002261444 @default.
• W3197337340 hasAuthorship W3197337340A5005163120 @default.
• W3197337340 hasAuthorship W3197337340A5009303054 @default.
• W3197337340 hasAuthorship W3197337340A5024263703 @default.
• W3197337340 hasAuthorship W3197337340A5037474094 @default.
• W3197337340 hasAuthorship W3197337340A5041713741 @default.
• W3197337340 hasAuthorship W3197337340A5077368448 @default.
• W3197337340 hasAuthorship W3197337340A5084837992 @default.
• W3197337340 hasConcept C121332964 @default.
• W3197337340 hasConcept C130188946 @default.
• W3197337340 hasConcept C139287275 @default.
• W3197337340 hasConcept C147597530 @default.
• W3197337340 hasConcept C147789679 @default.
• W3197337340 hasConcept C149635348 @default.
• W3197337340 hasConcept C152365726 @default.
• W3197337340 hasConcept C158622935 @default.
• W3197337340 hasConcept C159467904 @default.
• W3197337340 hasConcept C178790620 @default.
• W3197337340 hasConcept C181966813 @default.
• W3197337340 hasConcept C185592680 @default.

• next