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Relativistic distance based and bond additive topological descriptors of zeolite RHO materialsArockiaraj, Micheal ...Topološki indeksi so invariante grafov, ki zagotavljajo kvantitativne informacije o molekularnih strukturah in tako dajejo kvantitativna razmerja strukturne aktivnosti (QSAR) in kvantitativna ... razmerja lastnosti strukture (QSPR) za napovedovanje fizikalno-kemijskih lastnosti spojin. Zeolitni RHO okvirji so bili deležni velike pozornosti, saj so izjemno uporabni pri lovljenju ionov težkih kovin in s tem pri sanaciji okolja. Ti okvirji vsebujejo optimalne votline za ujetje strupenih medialnih ionov in nedavno za težjo substitucijo halogena. Uporabili smo učinkovito tehniko za pridobivanje natančnih analitičnih izrazov za različne relativistične topološke deskriptorje zeolitnih RHO struktur z grafovski prerezno metodo, ki kompleksne strukture s tuneli in kletkami reducirajo v enostavnejše grafe. Naša vključitev relativističnih parametrov bi bila še posebej uporabna za karakterizacijo lastnosti, ko so vključeni težji atomi.Source: Journal of molecular structure. - ISSN 0022-2860 (Vol. 1250, Feb. 2022, art. 131798 (14 str.))Type of material - article, component part ; adult, seriousPublish date - 2022Language - englishCOBISS.SI-ID - 83416323
Author
Arockiaraj, Micheal |
Paul, Daniel |
Klavžar, Sandi |
Clement, Joseph |
Tigga, Sushil |
Balasubramanian, Krishnan
Topics
grafovska metrika |
topološki indeksi |
prerezna metoda |
zeoliti |
relativistični QSAR materialov |
graph metrics |
topological indices |
cut method |
zeolites |
relativistic QSAR of materials
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Arockiaraj, Micheal | ![]() |
Paul, Daniel | ![]() |
Klavžar, Sandi | 05949 |
Clement, Joseph | ![]() |
Tigga, Sushil | ![]() |
Balasubramanian, Krishnan | ![]() |
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