Results 31 to 40 of about 481,445 (263)
Rigid Components in Molecular Graphs [PDF]
Algorithmica, 2007 We consider three-dimensional generic bar-and-joint realizations of squares of graphs. These graphs are also called molecular graphs due to their importance in the study of flexibility in molecules. The Molecular Conjecture, posed in 1984 by T.-S. Tay and W.
Bill Jackson, Tibor Jordán
openaire +1 more source
The measure of irregularities of nanosheets
Open Physics, 2020 Nanosheets are two-dimensional polymeric materials, which are among the most active areas of investigation of chemistry and physics. Many diverse physicochemical properties of compounds are closely related to their underlying molecular topological ...
Iqbal Zahid +4 more
doaj +1 more source
Graph Residual Flow for Molecular Graph Generation
CoRR, 2019 Statistical generative models for molecular graphs attract attention from many researchers from the fields of bio- and chemo-informatics. Among these models, invertible flow-based approaches are not fully explored yet. In this paper, we propose a powerful invertible flow for molecular graphs, called graph residual flow (GRF).
Shion Honda +4 more
openaire +3 more sources
Computing Edge Metric Dimension of One-Pentagonal Carbon Nanocone
Frontiers in Physics, 2021 Minimum resolving sets (edge or vertex) have become an integral part of molecular topology and combinatorial chemistry. Resolving sets for a specific network provide crucial information required for the identification of each item contained in the ...
Sunny Kumar Sharma +2 more
doaj +1 more source
Graph-Based Molecular Pareto Optimisation [PDF]
Chemical Science, 2022 Computer-assisted design of small molecules has experienced a resurgence in academic and indus- trial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfill required chemical properties is encouraging, the use of deep learning models requires significant, if ...
openaire +3 more sources
Entropy comparison of benzothiadiazole-based covalent-organic frameworks
Frontiers in ChemistryCovalent Organic Frameworks (COFs) are popular photocatalysts that utilize solar energy to generate hydrogen peroxide and evolve hydrogen because of their intrinsic porosity, robust framework, and excellent structural regularity.
Soniya Kurian +3 more
doaj +1 more source
Multicenter Wiener indices and their applications [PDF]
Journal of the Serbian Chemical Society, 2015 The Wiener index W can be viewed as a molecular structure descriptor composed of increments representing interactions between pairs of atoms. A generalization of the W are the Steiner-Wiener indices kW, k=3,4,....
Gutman Ivan, Furtula Boris, Li Xueliang
doaj +1 more source
FEBS Letters, EarlyView.We present robust protocols for the preparation of supported lipid bilayers (SLBs) incorporating either Salmonella smooth LPS or outer membrane vesicles (OMVs). We use a combination of quartz crystal microbalance with dissipation (QCM‐D) and fluorescence microscopy to both characterize the SLBs of various compositions and to probe their interactions ...
Hudson P. Pace +6 more
wiley +1 more source
Estimating the First, Hyper-Zagreb Index for Direct Product of F-Sum Graphs
MathematicsA chemical graph is an illustration of a chemical compound’s structural formula, where the edges indicate covalent bonding and the vertices depict atoms.
Suha Wazzan, Rauf Irshad
doaj +1 more source
Design and analysis strategies for robust microbiome ageing research
FEBS Letters, EarlyView.The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik +5 more
wiley +1 more source