Nanoquantitative Structure-Property Relationship Modeling on C42Fullerene Isomers
نویسندگان
چکیده
منابع مشابه
Unraveling Unprecedented Charge Carrier Mobility through Structure Property Relationship of Four Isomers of Didodecyl[1]benzothieno[3,2-b][1]benzothiophene.
The structural and electronic properties of four isomers of didodecyl[1]-benzothieno[3,2-b][1]benzothiophene (C12-BTBT) have been investigated. Results show the strong impact of the molecular packing on charge carrier transport and electronic polarization properties. Field-induced time-resolved microwave conductivity measurements unravel an unprecedented high average interfacial mobility of 170...
متن کاملQuantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies
CODESSA-PRO was used to model binding energies for 1:1 complexation systems between 218 organic guest molecules and beta-cyclodextrin, using a seven-parameter equation with R2 = 0.796 and Rcv2 = 0.779. Fragment-based TRAIL calculations gave a better fit with R2 = 0.943 and Rcv2 = 0.848 for 195 data points in the database. The advantages and disadvantages of each approach are discussed, and it i...
متن کاملQuantitative Structure-Property Relationship (QSPR) Modeling of Drug-Loaded Polymeric Micelles via Genetic Function Approximation
Self-assembled nano-micelles of amphiphilic polymers represent a novel anticancer drug delivery system. However, their full clinical utilization remains challenging because the quantitative structure-property relationship (QSPR) between the polymer structure and the efficacy of micelles as a drug carrier is poorly understood. Here, we developed a series of QSPR models to account for the drug lo...
متن کاملThe structure-property relationship in a desulfurised and degassing hot work W500 tool steel
The effect of secondary steelmaking processes such as desulphurization, removal of inclusions and vacuum degassing followed by hot forging and hardening heat treatment on the microstructure and mechanical properties of a hot-work w500 tool steel have been studied in details. In order to follow the progress of secondary steel making, the content of impurity elements such as S, P, O, H and N were...
متن کاملModeling Structure Property Relationships with Kernel Recursive Least Squares
Motivation. Modeling structure property relationships accurately is a challenging task and newly developed kernel based methods may provide the accuracy for building these relationships. Method. Kernelized variant of traditional recursive least squares algorithm is used to model two QSPR datasets. Results. All the datasets showed a good correlation between actual and predicted values of boiling...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemistry
سال: 2016
ISSN: 2090-9063,2090-9071
DOI: 10.1155/2016/1791756