Results 121 to 130 of about 4,883,559 (264)
On structural properties of trees with minimal atom-bond connectivity index
Discrete Applied Mathematics, 2014 The {\em atom-bond connectivity (ABC) index} is a degree-based graph topological index that found chemical applications. The problem of complete characterization of trees with minimal $ABC$ index is still an open problem. In~\cite{d-sptmabci-2014}, it was shown that trees with minimal ABC index do not contain so-called {\em $B_k$-branches}, with $k ...
openaire +6 more sources
On the fourth atom-bond connectivity index of nanocones
Atom bond connectivity index is a topological index was defined as ABC(G) = Sigma(UV is an element of E(G)) root d(u)+d(v)-2/d(u)d(v) where d(v) denotes the degree of vertex v of G. Recently, M. Ghorbani et al.
Aslan, E
core
Organic Materials of Tomorrow: Horizons of Artificial Intelligence
Advanced Materials, EarlyView.This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena +3 more
wiley +1 more source
On atom-bond connectivity index and its chemical applicability
, 2012 690-694A critical re-examination confirms that the atom-bond connectivity index (ABC) is well reproducing the heats of formation of alkanes (H°f). Moreover, the simple empirical formula H°f = – (a+b·ABC), with a = 65.98, b = 20.37, reproduces ...
Tošović, Jelena +3 more
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Phase‐Pure and Size‐Tunable Tin Halide Perovskite Quantum Dots
Advanced Materials, EarlyView.A trioctylphosphine oxide modulated protocol allows for the synthesis and study of the optical properties of a broad library of tin halide perovskite quantum dots across multiple A‐ and X‐site compositions with precise size tuning while eliminating unwanted 2D phases.
Ole F. Dressler +7 more
wiley +1 more source
Extreme Atom-Bond Connectivity Index of Graphs
, 2011 NSFC [10831001]The atom-bond connectivity (ABC) index of a graph G, is defined as the sum of the weights (d(u) + d(v) - 2/d(u)d(v))(1/2) of all edges uv of G, where d(u) denotes the degree of a vertex u in G.
Chen, J. S., 郭晓峰, Guo, X. F.
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An atom-bond connectivity index: Modelling the enthalpy of formation of alkanes [PDF]
, 1998 849-855The atom-bond connectivity index (ABC), a novel graph theoretical invariant, based on the connectivity between atoms and bonds in a molecule, is proposed.
Torres, Luis +3 more
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Advanced Materials, EarlyView.ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald +7 more
wiley +1 more source
Advanced Materials, EarlyView.Sub‐stoichiometric amounts of Na+ or K+ enhance defect healing during Silicalite‐1 (MFI) and TS‐1 calcination by promoting Si–O–Si annealing and healing framework vacancies. The resulting defect‐free zeolites are more hydrophobic and show improved butanol/water separation and improved activity and selectivity in the epoxidation of 1‐hexene, offering a ...
Christos Kanteler +14 more
wiley +1 more source
The fifth version of atom bond connectivity index (ABC(5)) of an infinite class of dendrimers
, 2011 The atom-bond connectivity index-5(ABC(5)) is a new topological index defined as; ABC(5)(G) = Sigma(uv is an element of E(G)) root M-u + M-v - 2/MuMv where M-u denotes the product of the degrees of adjacent vertices of u.
Calimli, Mehmet Harbi
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