Results 31 to 40 of about 17,914 (270)

Use of the R-group descriptor for alignment-free QSAR [PDF]

, 2005
An R-group descriptor characterises the distribution of some atom-based property, such as elemental type or partial atomic charge, at increasing numbers of bonds distant from the point of substitution on a parent ring system. Application of Partial Least
Gedeck, P., Hirons, L., Holliday, J.D., Jelfs, S.P., Willett, P.   +4 more
core   +1 more source

Topological aspects of some dendrimer structures

Nanotechnology Reviews, 2018
A numerical number associated to the molecular graph G that describes its molecular topology is called topological index. In the study of QSAR and QSPR, topological indices such as atom-bond connectivity index, Randić connectivity index, geometric index,
Aslam Adnan, Jamil Muhammad Kamran, Gao Wei, Nazeer Waqas   +3 more
doaj   +1 more source

Computing three topological indices for Titania nanotubes TiO2[m,n]

AKCE International Journal of Graphs and Combinatorics, 2016
A numeric quantity which characterizes the whole structure of a graph is called a topological index. The concept of Generalized Zagreb, atom–bond connectivity (ABC) and geometric–arithmetic (GA) topological indices was established in chemical graph ...
Jia-Bao Liu, Wei Gao, Muhammad Kamran Siddiqui, Muhammad Reza Farahani   +3 more
doaj   +1 more source

Topological Indices of Families of Bistar and Corona Product of Graphs

Journal of Mathematics, 2022
Topological indices are graph invariants that are used to correlate the physicochemical properties of a chemical compound with its (molecular) graph. In this study, we study certain degree-based topological indices such as Randić index, Zagreb indices ...
A. Khalid, N. Kausar, M. Munir, M. Gulistan, M. M. Al-Shamiri, T. Lamoudan   +5 more
doaj   +1 more source

Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 [PDF]

, 2016
We study electronic and magnetic properties of the quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 with a distinct orthogonal connectivity of CuO4 plaquettes.
Badrtdinov, D. I., Mazurenko, V. V., Solovyev, I. V., Tsirlin, A. A., Vasiliev, A. N., Volkova, O. S.   +5 more
core   +1 more source

On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework [PDF]

, 2018
UiO-66 is a showcase example of an extremely stable metal-organic framework, which maintains its structural integrity during activation processes such as linker exchange and dehydration.
Caratelli, Chiara, De Wispelaere, Kristof, Demuynck, Ruben, Hajek, Julianna, Van Speybroeck, Veronique, Vanduyfhuys, Louis, Waroquier, Michel   +6 more
core   +2 more sources

General Atom-Bond-Connectivity Index Of Graphs

Celal Bayar Üniversitesi Fen Bilimleri Dergisi, 2022
The Atom-bond-connectivity index ABC of a graph G is determined by d_i and d_j. In this paper, sharp results for the general ABC index which has chemical applications are found using different methods. These new results for ABC inex are investigated in terms of its edges, its vertices and its degrees. In particular, some relations for general ABC index
openaire   +2 more sources

THE ATOM BOND CONNECTIVITY INDEX OF CERTAIN GRAPHS [PDF]

International Journal of Pure and Apllied Mathematics, 2016
L'indice de connectivité des liaisons atomiques (ABC) fournit un bon modèle pour la stabilité des alcanes linéaires et ramifiés ainsi que l'énergie de déformation des cycloalcanes, qui est définie, nous désignons du le degré de sommet u dans G. Dans cet article, nous étudions la formule générale de l'indice ABC de certains graphes et le collage des ...
Mohanad A. Mohammed, Kamel Ariffin Mohd Atan, Abdul Jalil M. Khalaf, Mohamad Rushdan, Roslan Hasni   +4 more
openaire   +1 more source

On Multiplicative Topological Invariants of Magnesium Iodide Structure

Journal of Mathematics, 2022
In recent times, the applications of graph theory in molecular and chemical structure research have far exceeded human expectations and have grown exponentially.
Zhiqiang Zhang, Haidar Ali, Asim Naseem, Usman Babar, Xiujun Zhang, Parvez Ali   +5 more
doaj   +1 more source

Adapting the Interrelated Two-way Clustering method for Quantitative Structure-Activity Relationship (QSAR) Modeling of a Diverse Set of Chemical Compounds

, 2013
Interrelated Two-way Clustering (ITC) is an unsupervised clustering method developed to divide samples into two groups in gene expression data obtained through microarrays, selecting important genes simultaneously in the process.
Basak, Subhash C., Grunwald, Gregory D., Majumdar, Subhabrata   +2 more
core   +1 more source