Results 21 to 30 of about 11,826 (248)

On the Computation of Some Topological Descriptors to Find Closed Formulas for Certain Chemical Graphs

Journal of Chemistry, 2021
In this research paper, we will compute the topological indices (degree based) such as the ordinary generalized geometric-arithmetic (OGA) index, first and second Gourava indices, first and second hyper-Gourava indices, general Randic´ index RγG,for γ=±1,
Muhammad Haroon Aftab, Muhammad Rafaqat, M. Hussain, Tariq Zia   +3 more
doaj   +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

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

Block bond-order potential as a convergent moments-based method [PDF]

, 1999
The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation.
A. Canning, A. Warshel, A.F. Voter, A.P. Horsfield, A.P. Horsfield, A.P. Horsfield, A.P. Horsfield, A.P. Horsfield, A.P. Sutton, C. Lanczos, C.H. Xu, D. Conrad, D. G. Pettifor, D.G. Pettifor, D.G. Pettifor, D.G. Pettifor, D.G. Pettifor, D.M.C. Nicholson, D.R. Bowler, D.R. Bowler, F. Mauri, F. Mauri, G. Galli, G. Galli, G. Golub, I.I. Oleinik, J. Inoue, J.C. Slater, J.D. Kress, L. Goodwin, M. Aoki, M. Aoki, M.K. Gilson, M.R. Falvo, M.S. Daw, O.F. Sankey, R. Haydock, R. Haydock, R. Haydock, R. Jones, S. Goedecker, S. Goedecker, S. Goedecker, S. Iijima, S.T. Wlodek, T. Ozaki, T. Ozaki, V. Heine, W. Kohn, W.T. Yang, X.-P. Li   +50 more
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Topological Indices of Certain Transformed Chemical Structures

Journal of Chemistry, 2020
Topological indices like generalized Randić index, augmented Zagreb index, geometric arithmetic index, harmonic index, product connectivity index, general sum-connectivity index, and atom-bond connectivity index are employed to calculate the bioactivity ...
Xuewu Zuo, Jia-Bao Liu, Hifza Iqbal, Kashif Ali, Syed Tahir Raza Rizvi   +4 more
doaj   +1 more source

Some degree-based topological indices of caboxy-terminated dendritic macromolecule

Main Group Metal Chemistry, 2021
In the modern era of the chemical science, the chemical graph theory has contributed significantly to exploring the properties of the chemical compounds.
Rao Yongsheng, Kanwal Ammarah, Abbas Riffat, Noureen Saima, Fahad Asfand, Qureshi Muhammad Imran   +5 more
doaj   +1 more source

Topological Attributes of Silicon Carbide SiC4-IIi,j Based on Ve-Degree and Ev-Degree

Journal of Chemistry, 2022
The study of graphs containing edges and nodes is of great importance in science and in real life. Topological indices TIs are numerical parameters linked to chemical graphs used to estimate the biological, toxicological, and physical properties of ...
Abid Mahboob, Dalal Alrowaili, Sajid Mahboob Alam, Rifaqat Ali, Muhammad Waheed Rasheed, Imran Siddique   +5 more
doaj   +1 more source

Topological Indices of the Pent-Heptagonal Nanosheets VC5C7 and HC5C7

Advances in Materials Science and Engineering, 2019
In this paper, we computed the topological indices of pent-heptagonal nanosheet. Formulas for atom-bond connectivity index, fourth atom-bond connectivity index, Randić connectivity index, sum-connectivity index, first Zagreb index, second Zagreb index ...
Fei Deng, Xiujun Zhang, Mehdi Alaeiyan, Abid Mehboob, Mohammad Reza Farahani   +4 more
doaj   +1 more source

Degree-Based Topological Indices of Boron B12

Journal of Chemistry, 2021
Topological index sometimes called molecular descriptor is a numerical value which associates a chemical composition for correlating chemical structure with numerous physical properties, chemical reactivity, or biological activity.
Nouman Saeed, Kai Long, Zeeshan Saleem Mufti, Hafsa Sajid, Abdul Rehman   +4 more
doaj   +1 more source

Exact trace formulae for a class of one-dimensional ray-splitting systems [PDF]

, 2001
Based on quantum graph theory we establish that the ray-splitting trace formula proposed by Couchman {\it et al.} (Phys. Rev. A {\bf 46}, 6193 (1992)) is exact for a class of one-dimensional ray-splitting systems.
A. Selberg, H. Bohr, H. Friedrich, H. Schanz, J. Guckenheimer, K.G. Anderson, L. Couchman, L. Sirko, M. Kuś, M.C. Gutzwiller, M.C. Gutzwiller, M.C. Gutzwiller, M.C. Gutzwiller, M.C. Gutzwiller, R. Artuso, R. Artuso, R. Blümel, R. Blümel, R. Blümel, R. Blümel, R. V. Jensen, R.E. Prange, T. Kottos, T. Kottos, Y. Dabaghian, Y.C. Lai   +25 more
core   +2 more sources