Results 61 to 70 of about 11,826 (248)

Adversarial Learned Molecular Graph Inference and Generation

, 2020
Recent methods for generating novel molecules use graph representations of molecules and employ various forms of graph convolutional neural networks for inference.
Pölsterl, Sebastian, Wachinger, Christian   +1 more
core   +1 more source

On the eccentric atom-bond sum-connectivity index

Open Journal of Discrete Applied Mathematics
The eccentric atom-bond sum-connectivity \(\left(ABSC_{e}\right)\) index of a graph \(G\) is defined as \(ABSC_{e}(G)=\sum\limits_{uv\in E(G)}\sqrt{\frac{e_{u}+e_{v}-2}{e_{u}+e_{v}}}\), where \(e_{u}\) and \(e_{v}\) represent the eccentricities of \(u\) and \(v\) respectively. This work presents precise upper and lower bounds for the \(ABSC_{e}\) index
Zaryab Hussain, Muhammad Ahsan Binyamin
openaire   +1 more source

Corrosion and Process Analysis of a Preoxidized MgO Recyclate‐Based Cermet Anode in Laboratory‐Scale Na‐Cryolite Molten Salt Electrolysis of Aluminum at 1000°C

Advanced Engineering Materials, EarlyView.
EDX elemental map of the pre‐oxidized MgO–steel cermet anode cross section after electrolysis. The development of inert anodes for aluminum electrolysis remains challenging due to the high corrosivity of cryolite‐based melts at 950°C–1000°C. This study investigates the corrosion and process behavior of a carbon‐free MgO–steel cermet anode derived from ...
Alexander Adamczyk, Farhan Hossain, Felipe A. Garcia Paz, Serhii Yaroshevskyi, Felix Drechsler, Daniel Vogt, Christos G. Aneziris, Alexandros Charitos   +7 more
wiley   +1 more source

On Distance-Based Topological Descriptors of Subdivision Vertex-Edge Join of Three Graphs

IEEE Access, 2019
The analysis of networks and graphs through topological descriptors carries out a useful role to derive their underlying topologies. This process has been widely used in biomedicine, cheminformatics, and bioinformatics, where assessments based on graph ...
Hong Yang, Muhammad Imran, Shehnaz Akhter, Zahid Iqbal, Muhammad Kamran Siddiqui   +4 more
doaj   +1 more source

Prediction of new sp3 silicon and germanium allotropes from the topology-based multiscale method

, 2017
This article continues our recent publication [I.A. Baburin and D.M. Proserpio and V.A. Saleev and A.V. Shipilova, Phys. Chem. Chem. Phys.17, 1332 (2015)] where we have presented a comprehensive computational study of sp3 carbon allotropes based on the ...
Fadda, Giuseppe, Proserpio, Davide, Saleev, Vladimir, Shipilova, Alexandra   +3 more
core   +1 more source

Interaction of Ladle Slag With Varying SiO2 Content and Recyclate‐Based MgO–C Refractories

Advanced Engineering Materials, EarlyView.
Ladle slags (CaO/Al2O3 = 1) with 1–20 wt% SiO2 were investigated in contact with industrial MgO–C refractories fabricated from fresh magnesia and 50 wt% recyclate. The sessile drop method at 1600°C reveals intensive gas formation, delayed slag infiltration in recyclate‐based samples, and, under high‐SiO2 slag, formation of a dense MgAl2O4‐rich ...
Anton Yehorov, Eldar Salpagarov, Anhelina Mospan, Till Manon Jannis Stadtmüller, Thomas Schemmel, Christos Georgios Aneziris, Olena Volkova   +6 more
wiley   +1 more source

Analysis of expected value of connectivity indices of random 2T2 kink chains

Frontiers in Physics
In this work, we calculated the product connectivity index of three structures for the T2-type twists and formulated expressions of expected values of the forgotten index, atom bond connectivity index, sum connectivity index, product connectivity index ...
Xuemin Ling, Asima Razzaque, Asima Razzaque, Maham Khalil, Salma Kanwal, Saima Noor, Saima Noor, Robina Nazir, Robina Nazir   +8 more
doaj   +1 more source

Intermediate phase, network demixing, boson and floppy modes, and compositional trends in glass transition temperatures of binary AsxS1-x system

, 2008
The structure of binary As_xS_{1-x} glasses is elucidated using modulated-DSC, Raman scattering, IR reflectance and molar volume experiments over a wide range (8%
A. Boukenter, C. Holbrook, Chad Holbrook, D. G. Georgiev, F. Marquez-Zavalia, G. Burns, J. R. Smyth, K. A. Jackson, L. Pauling, M. F. Thorpe, M. Frumar, M. Micoulaut, M. Micoulaut, M. Micoulaut, M. Yamane, P. Bonazzi, P. Boolchand, P. Boolchand, P. Boolchand, P. Boolchand, P. Boolchand, Ping Chen, R. Steudel, R. Steudel, R. W. Boyd, T. B. Massalski, T. Cardinal, T. Qu, V. Balan, V. F. Kokorina   +29 more
core   +1 more source

NanoMOF‐Based Multilevel Anti‐Counterfeiting by a Combination of Visible and Invisible Photoluminescence and Conductivity

Advanced Functional Materials, EarlyView.
This study presents novel anti‐counterfeiting tags with multilevel security features that utilize additional disguise features. They combine luminescent nanosized Ln‐MOFs with conductive polymers to multifunctional mixed‐matrix membranes and powder composites. The materials exhibit visible/NIR emission and matrix‐based conductivity even as black bodies.
Moritz Maxeiner, Ruben Maile, Murat Cuvalli, Andreas Wolf, Ayisha Komal, Robert Oestreich, Christoph Janiak, Karl Mandel, Alexander Knebel, Klaus Müller‐Buschbaum   +9 more
wiley   +1 more source

Monte Carlo algorithm based on internal bridging moves for the atomistic simulation of thiophene oligomers and polymers

, 2018
We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as linear and ...
Mavrantzas, Vlasis G., Peristeras, Loukas D., Peroukidis, Stavros D., Tsourtou, Flora D.   +3 more
core   +2 more sources