Quality testing of spectrum-based valency descriptors for polycyclic aromatic hydrocarbons with applications
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.129789
Abstract: Abstract In this paper, we investigate the prediction potential of commonly occurring eigenvalues-based descriptors which are related to chemical matrices corresponding to valency of vertices. The normal boiling point has been chosen to be representative… read more here.
Keywords: occurring eigenvalues; commonly occurring; eigenvalues based; valency ... See more keywords
Indexing Ultrafast Shape-Based Descriptors in MongoDB to Identify TLR4 Pathway Agonists
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00156
Abstract: A method is presented for an ultrafast shape-based search workflow for the screening of large compound collections, i.e., those of vendors. The three-dimensional shape of a molecule dictates its biological activity by enabling the molecule… read more here.
Keywords: based descriptors; molecule; shape based; ultrafast shape ... See more keywords
Local Lewis Acidity of (TiO2)n (n = 7–10) Nanoparticles Characterized by DFT-Based Descriptors: Tools for Catalyst Design
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b09311
Abstract: Transition metal oxide nanoparticles are common materials in a multitude of applications including heterogeneous catalysis, solar energy harvesting, and energy storage. Understanding the particles’ interplay with their surroundings is key to their efficient usage and… read more here.
Keywords: dft based; lewis; based descriptors; tio2 nanoparticles ... See more keywords
Topological Characterizations and Index-Analysis of New Degree-Based Descriptors of Honeycomb Networks
Sign Up to like & getrecommendations! Published in 2018 at "Symmetry"
DOI: 10.3390/sym10100478
Abstract: Topological indices and connectivity polynomials are invariants of molecular graphs. These invariants have the tendency of predicting the properties of the molecular structures. The honeycomb network structure is an important type of benzene network. In… read more here.
Keywords: honeycomb networks; index; degree based; network ... See more keywords