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Introduction to chemical graph theory

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Ultrafast (1‐5 sec) Lamination of Perovskite Solar Cells With Self‐Encapsulation Using Rapid Joule Heating

Advanced Materials Technologies, EarlyView.
Halide perovskite solar cells are fabricated with self‐encapsulation by lamination between two glass substrates using rapid Joule heating, yielding a 99% reduction in lamination time compared to previous studies. An 18% efficient cell is laminated in 5 s, demonstrating the potential for scalable manufacturing. ABSTRACT Perovskite solar cells (PSCs) are
Oluka Okia, Md Aslam Uddin, Tianhan Gao, Zhihang Zhang, Vaishnav Madhava Das, Clare L. Lanaghan, Alexandra C. Hurd, Wei Lu, David P. Fenning, Neil P. Dasgupta   +9 more
wiley   +1 more source

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations. [PDF]

PLoS One
Bian G, Zhang Y, Shen Y, Xiao P, Zhang D, Xie J, Li X, Chen D, Hu K, Hu C.   +9 more
europepmc   +1 more source

Decoupling Size from Shape: Cellular Sheaf Laplacians as Ligand Geometry Descriptors for Binding Affinity Prediction. [PDF]

Int J Mol Sci
Akgüller Ö, Balcı MA, Cioca G.
europepmc   +1 more source

Extension of partial atom-to-atom maps: uniqueness and algorithms. [PDF]

Algorithms Mol Biol
Laffitte MEG, Phan TL, Stadler PF.
europepmc   +1 more source

Property prediction of energetic materials based on directional-aware graph attention network. [PDF]

Sci Prog
Li S, Zhao X, Yang J, Li S.
europepmc   +1 more source

Comparative entropy analysis of 2D transition metal tetrahydroxyquinones via machine learning approaches. [PDF]

Sci Rep
Irfan M, Bashir N, Gaid ASA, Althobaiti T, Rehman HU, Semaničová-Feňovčíková A.   +5 more
europepmc   +1 more source

Chemical Graph Theory

, 2013
This chapter on chemical graph theory forms part of the natural science and processes section of the ...
Estrada, Ernesto, Bonchev, Danail
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Modern chemical graph theory

Wiley Interdisciplinary Reviews: Computational Molecular Science
AbstractGraph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists ...
Leonardo S G Leite, Swarup Banerjee, Yihui Wei   +2 more
exaly   +2 more sources