Results 121 to 130 of about 23,816 (337)
Topological Indices of mth Chain Silicate Graphs
, 2019 A topological index is a numerical representation of a chemical structure, while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation.
Syed Sheraz Asghar +5 more
core +1 more source
Generative AI‐Driven Accelerated Discovery of Passivation Molecules for Perovskite Solar Cells
Advanced Science, EarlyView.A generative artificial intelligence (AI) framework combining a discriminative machine learning model (SMILES‐X) and a generative language model (GPT‐2) autonomously discovers new molecular passivators for perovskite solar cells (PSCs). Through an iterative design loop, over 100 000 candidates are generated and screened, and randomly selected molecules
Adroit T. N. Fajar +7 more
wiley +1 more source
HeliyonNumerous studies demonstrate a strong intrinsic relationship between the boiling and melting temperatures, among other chemical properties, of chemical compounds and pharmaceutical and their molecular structures.
Abid Mahboob +4 more
doaj +1 more source
TI2BioP: Topological Indices to BioPolymers
, 2015 : TI2BioP (Topological Indices to BioPolymers) is a software to estimate topological indices (TIs) from two-dimensional (2D) graphical approaches for the natural biopolymers DNA, RNA and proteins.
Reinaldo Molina-ruiz +3 more
core +1 more source
ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals
Advanced Science, EarlyView.The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray +3 more
wiley +1 more source
Topological Indices of Semigraph
International Journal of Engineering and Advanced Technology, 2020 Topological indices of different molecular structures has been widely studied since last many decades. These indices are treated as a score function which maps a structure to a real numerical value and this value can be used as a descriptor of the structure which helps to study the structure and under its characteristics.
openaire +1 more source
On Topological Indices And Domination Numbers Of Graphs
, 2016 Topological indices and dominating problems are popular topics in Graph Theory. There are various topological indices such as degree-based topological indices, distance-based topological indices and counting related topological indices et al.
Wang, Shaohui
core
Biolipid Film‐Fused Electrochemiluminescence for Multipurpose In Situ Bioassays
Advanced Science, EarlyView.An ECL‐emissive, membrane‐interactive scaffold was fabricated, and facilely fused with natural and non‐native phospholipids into multifactorial mimicries of cytomembranes and vesicles for in vitro representative membrane‐process probing. Such a biointerface‐based, state‐sensitive ECL paradigm not only pinpointed proximal phenomena, including channeling
Jialiang Chen +9 more
wiley +1 more source
Maximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements [PDF]
, 2001 Andrés Mercader +2 more
openalex +1 more source
M-polynomial and topological indices Poly (EThyleneAmidoAmine) dendrimers
, 2020 Dendrimers are constructed by the successive addition of layers of branching groups. Topological indices are numerical numbers associated which are graph invariant up to isomorphism. In this report, we give closed form of M-polynomial of PETAA dendrimers
Mutee-Ur-Rehman, Hafiz +7 more
core +1 more source