Results 61 to 70 of about 17,914 (270)
Study of eccentricity based topological indices for benzenoid structure
South African Journal of Chemical Engineering, 2023 Topological indices play paramount role in defining chemical and structural properties of different compounds. Chemical graph theory is useful for predicting the bioactivity and physicochemical properties through numerical invariants.
Kamel Jebreen +5 more
doaj +1 more source
, 1998 In this article, we present a universal relationship between the glass transition temperature $T_g$ and the local glass structure. The derivation of the simplest expression of this relationship and some comparisons with experimental $T_g$ values have ...
Micoulaut, Matthieu
core +2 more sources
Advanced Functional Materials, EarlyView.From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang +8 more
wiley +1 more source
Some lower and upper bounds on the third ABC index
AKCE International Journal of Graphs and Combinatorics, 2016 Atom-bond connectivity (ABC) index has been applied up to now to study the stability of alkanes and the strain energy of cycloalkanes. Graovac defined the second ABC index as ABC2(G)=∑vivj∈E(G)1ni+1nj−2ninj, and Kinkar studied the upper bounds.
Dae-Won Lee
doaj +1 more source
Sharp inequalities for the atom-bond (sum) connectivity index
Journal of Mathematical Inequalities, 2023 For a graph \(G\), the atom-bond connectivity (ABC) index (respectively, atom-bond sum connectivity (ABS) index) of \(G\) is defined as the sum of the numbers \(\sqrt{\frac{d_i +d_j-2} {d_id_j}}\) (respectively, \(\sqrt{\frac{d_i +d_j -2} {d_i + d_j}}\) ) over all the unordered pairs \(\{v_i,v_j\}\) of adjacent vertices of \(G\), where \(d_i\) and ...
Ali, Akbar +3 more
openaire +1 more source
Advanced Functional Materials, EarlyView.The versatile precursor‐assisted soft sphere close packing during slot‐die coating is investigated with in situ X‐ray scattering. The soft crystallization pathways towards a close packing involve multistep structural transitions such as surface nucleation, in‐plane, and out‐of‐plane crystallization.
Guangjiu Pan +14 more
wiley +1 more source
Maximal Unicyclic Graphs With Respect to New Atom-bond Connectivity Index
Acta Chimica Slovenica, 2013 The concept of atom-bond connectivity (ABC) index was introduced in the chemical graph theory in 1998. The atom-bond connectivity (ABC) index of a graph G defined as (see formula in text) where E(G) is the edge set and di is the degree of vertex v(i) of
Kinkar Ch. Das, Kexiang Xu, Ante Graovac
doaj
Journal of Mathematics, 2022 Crystal structures are of great scrutiny due to the elegant and well-ordered symmetry that influences a significant role in determining numerous physical properties.
Asima Razzaque +3 more
doaj +1 more source
High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations [PDF]
, 2011 We recently developed the electron force field (eFF) method for practical nonadiabatic electron dynamics simulations of materials under extreme conditions and showed that it gave an excellent description of the shock thermodynamics of hydrogen from ...
Goddard, William A., III +2 more
core +1 more source
Z‐Scheme Water Splitting Systems Based on Solid‐State Electron Conductors
Advanced Functional Materials, EarlyView.This review examines the latest advances in Z‐scheme overall water splitting (OWS) systems for solar hydrogen production. These systems consist of suspended or immobilized hydrogen evolution photocatalysts (HEPs) and oxygen evolution photocatalysts (OEPs).
Chen Gu +3 more
wiley +1 more source