Results 31 to 40 of about 2,404 (97)

Induced fractional valley number in graphene with topological defects

, 2014
We report on the possibility of valley number fractionalization in graphene with a topological defect that is accounted for in Dirac equation by a pseudomagnetic field.
Hott, Marcelo, Obispo, Angel E.
core   +2 more sources

Backbone Engineering of Carbon‐Centered NHC‐Derived Diradicals: From Electronic State Tuning to High‐Performance Organic Field‐Effect Transistors

Advanced Materials, EarlyView.
The open‐shell nature of diradicals facilitates charge separation, and compounds with moderate diradical character demonstrate remarkable potential in organic field‐effect transistors (OFET) applications due to their low reorganization energies for hole and electron transport.
Xiao‐Xu Liu, Lianghui Li, Xin Li, Can Chen, Man Li, Shun Tian, Paul J. Dyson, Ying‐Feng Han   +7 more
wiley   +1 more source

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

Advanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images

Journal of Cheminformatics, 2019
The application of convolutional neural networks (ConvNets) to harness high-content screening images or 2D compound representations is gaining increasing attention in drug discovery.
Isidro Cortés-Ciriano, Andreas Bender
doaj   +1 more source

Algebraic structure count of linear phenylenes and their congeners [PDF]

Journal of the Serbian Chemical Society, 2003
The algebraic structure count of the linear phenylene with h six-membered rings is known to be equal to h + 1. We show that the same expression applies if each four-membered ring in the phenylene is replaced by a linear array consisting of k four ...
IVAN GUTMAN
doaj  

The story behind the discovery: integrating short historical stories in science teaching

Chemistry Teacher International, 2020
The use of the historical approach in teaching science has been studied for many years. Many researchers claimed that this approach has the power to improve students’ understanding of the nature of science (NOS) by emphasizing not only the products of ...
Kortam Naji, Hugerat Muhamad, Mamlok-Naaman Rachel   +2 more
doaj   +1 more source

Transport of orbital currents in systems with strong intervalley coupling: The case of Kekulé distorted graphene

SciPost Physics Core
We show that orbital currents can describe the transport of orbital magnetic moments of Bloch states in models where the formalism based on valley current is not applicable. As a case study, we consider Kekulé-$O$ distorted graphene.
Tarik P. Cysne, R. B. Muniz, Tatiana G. Rappoport
doaj   +1 more source

Molecular engineering of cyanine dyes to design a panchromatic response in co-sensitized dye-sensitized solar cells [PDF]

, 2016
Cyanines are optically tunable dyes with high molar extinction coefficients, suitable for applications in co-sensitized dye-sensitized solar cells (DSCs); yet, barely thus applied.G.P. thanks the EPSRC for a DTA Studentship (Reference: EP/K503009/1).
Cole, JM, McKechnie, S, Pepe, G, Waddell, PG   +3 more
core   +2 more sources

Observation of Kekulé vortices around hydrogen adatoms in graphene

Nature Communications
Fractional charges are one of the wonders of the fractional quantum Hall effect. Such objects are also anticipated in two-dimensional hexagonal lattices under time reversal symmetry—emerging as bound states of a rotating bond texture called a Kekulé ...
Yifei Guan, Clement Dutreix, Héctor González-Herrero, Miguel M. Ugeda, Ivan Brihuega, Mikhail I. Katsnelson, Oleg V. Yazyev, Vincent T. Renard   +7 more
doaj   +1 more source

Kekulé Structure of Angularly Connected Even Ring Systems

Axioms
An even ring system G is a simple 2-connected plane graph with all interior vertices of degree 3, all exterior vertices of either degree 2 or 3, and all finite faces of an even length.
Simon Brezovnik
doaj   +1 more source