Matches in SemOpenAlex for { <https://semopenalex.org/work/W2051855108> ?p ?o ?g. }
- W2051855108 endingPage "118" @default.
- W2051855108 startingPage "118" @default.
- W2051855108 abstract "This report describes the recent works on Conceptual Density Functional Theory (DFT) based reactivity descriptors used to predict the regioselectivity of large systems, biomolecular systems, in particular. The challenges of bio-systems, the large number of atoms and high structural flexibility, made the way to a routine application of DFT more laborious. To cope with extended systems, fragmentation based method is developed recently (given the name ‘One-into-Many’ model) for a reliable determination of the regioselectivity of biomolecular systems. Thus, our main motivation to embark on the endeavor of this report is to provide a brief introduction of Conceptual DFT and fragmentation approaches based on these reactivity descriptors for predicting the regioselectivity of large biomolecular systems." @default.
- W2051855108 created "2016-06-24" @default.
- W2051855108 creator A5006803434 @default.
- W2051855108 creator A5070983564 @default.
- W2051855108 date "2010-01-01" @default.
- W2051855108 modified "2023-09-27" @default.
- W2051855108 title "Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors" @default.
- W2051855108 cites W132004927 @default.
- W2051855108 cites W1483608598 @default.
- W2051855108 cites W1528249546 @default.
- W2051855108 cites W1553759963 @default.
- W2051855108 cites W162254186 @default.
- W2051855108 cites W1626189152 @default.
- W2051855108 cites W1627527341 @default.
- W2051855108 cites W1650728208 @default.
- W2051855108 cites W1822850048 @default.
- W2051855108 cites W1883093314 @default.
- W2051855108 cites W1964224508 @default.
- W2051855108 cites W1964357583 @default.
- W2051855108 cites W1964782911 @default.
- W2051855108 cites W1965173894 @default.
- W2051855108 cites W1965425135 @default.
- W2051855108 cites W1965935110 @default.
- W2051855108 cites W1966177086 @default.
- W2051855108 cites W1966406013 @default.
- W2051855108 cites W1966427628 @default.
- W2051855108 cites W1966891812 @default.
- W2051855108 cites W1967888180 @default.
- W2051855108 cites W1968511284 @default.
- W2051855108 cites W1968628930 @default.
- W2051855108 cites W1970295634 @default.
- W2051855108 cites W1971362390 @default.
- W2051855108 cites W1971657699 @default.
- W2051855108 cites W1971699116 @default.
- W2051855108 cites W1971915127 @default.
- W2051855108 cites W1972132066 @default.
- W2051855108 cites W1972702872 @default.
- W2051855108 cites W1972989073 @default.
- W2051855108 cites W1973651700 @default.
- W2051855108 cites W1974123024 @default.
- W2051855108 cites W1974216916 @default.
- W2051855108 cites W1974551247 @default.
- W2051855108 cites W1974617632 @default.
- W2051855108 cites W1974939081 @default.
- W2051855108 cites W1975683650 @default.
- W2051855108 cites W1977165798 @default.
- W2051855108 cites W1977417219 @default.
- W2051855108 cites W1977484451 @default.
- W2051855108 cites W1978089881 @default.
- W2051855108 cites W1978365214 @default.
- W2051855108 cites W1979006872 @default.
- W2051855108 cites W1979068038 @default.
- W2051855108 cites W1979417190 @default.
- W2051855108 cites W1979558973 @default.
- W2051855108 cites W1979907385 @default.
- W2051855108 cites W1980470901 @default.
- W2051855108 cites W1980630522 @default.
- W2051855108 cites W1981924215 @default.
- W2051855108 cites W1982140438 @default.
- W2051855108 cites W1982231816 @default.
- W2051855108 cites W1982826462 @default.
- W2051855108 cites W1982885833 @default.
- W2051855108 cites W1983059418 @default.
- W2051855108 cites W1984214992 @default.
- W2051855108 cites W1984333151 @default.
- W2051855108 cites W1984447682 @default.
- W2051855108 cites W1984599229 @default.
- W2051855108 cites W1984711488 @default.
- W2051855108 cites W1984907009 @default.
- W2051855108 cites W1985010001 @default.
- W2051855108 cites W1985055576 @default.
- W2051855108 cites W1985305274 @default.
- W2051855108 cites W1985519947 @default.
- W2051855108 cites W1985756436 @default.
- W2051855108 cites W1986159172 @default.
- W2051855108 cites W1986429341 @default.
- W2051855108 cites W1988391091 @default.
- W2051855108 cites W1988672733 @default.
- W2051855108 cites W1988869207 @default.
- W2051855108 cites W1989270132 @default.
- W2051855108 cites W1989537588 @default.
- W2051855108 cites W1989792954 @default.
- W2051855108 cites W1990001601 @default.
- W2051855108 cites W1990147235 @default.
- W2051855108 cites W1991160761 @default.
- W2051855108 cites W1991803932 @default.
- W2051855108 cites W1992241700 @default.
- W2051855108 cites W1993383767 @default.
- W2051855108 cites W1994333867 @default.
- W2051855108 cites W1995444515 @default.
- W2051855108 cites W1995485361 @default.
- W2051855108 cites W1995970359 @default.
- W2051855108 cites W1996306546 @default.
- W2051855108 cites W1997007405 @default.
- W2051855108 cites W1997470703 @default.
- W2051855108 cites W1997943043 @default.
- W2051855108 cites W1998750314 @default.
- W2051855108 cites W2000394742 @default.