Results 11 to 20 of about 16,142 (213)

On Reverse Valency Based Topological Characterization of a Chemical Compound

Journal of Mathematics, 2022
Metal-organic frameworks explicit the consequence of these frameworks with adjustable implementations, namely, energy storage gadgets of magnificent electrode materials, gas store, heterogeneous catalysis, environmental hazard, estimation of chemicals ...
Maria Singaraj Rosary, Samuel Asefa Fufa
doaj   +1 more source

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

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

Molecular Descriptors on Line Graphs of Cactus Chains and Rooted Products Graphs

Journal of Chemistry, 2022
The application of graph theory in the study of molecular physical and chemical properties involves theoretical mathematical chemistry. Atoms, represented by vertices, and edges, represented by bonds between them, are detailed in simple graphs called ...
Iftikhar Ahmad, Maqbool Ahmad Chaudhry, Tarkan Öner, Tariq Mahmood, Muhammad Hussain   +4 more
doaj   +1 more source

On analysis of thermodynamic properties of cuboctahedral bi-metallic structure

Main Group Metal Chemistry, 2021
Porous materials, for example, metalnatural structures (MOFs) and their discrete partners metalnatural polyhedra (MOPs), that are built from coordinatively unsaturated inorganic hubs show incredible potential for application in gas adsorption/partition ...
Siddiqui Muhammad Kamran, Chu Yu-Ming, Nasir Muhammad, Cancan Murat   +3 more
doaj   +1 more source

The atom bond connectivity index of some trees and bicyclic graphs [PDF]

, 2015
The atom bond connectivity (ABC) index is one of the recently most investigated degree-based molecular structure descriptors that have applications in chemistry.
Hasni @ Abdullah, Roslan, Khalaf, Abdul Jalil Manshad, Md. Said, Mohamad Rushdan, Mohammed, Mohanad Ali, Mohd Atan, Kamel Ariffin   +4 more
core   +1 more source

More on Comparison Between First Geometric-Arithmetic Index and Atom-Bond Connectivity Index [PDF]

, 2015
The first geometric-arithmetic (GA) index and atom-bond connectivity (ABC) index are molecular structure descriptors which play a significant role in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship ...
Akbar Ali, Akhlaq Ahmad, Bhatti, Zahid Raza   +3 more
core   +2 more sources

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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Molecular description of copper(II) oxide

Macedonian Journal of Chemistry and Chemical Engineering, 2017
Graph theory has much advancement in the field of mathematical chemistry. Recently, chemical graph theory has become very popular among researchers because of its wide applications in mathematical chemistry.
Mohammad Reza Farahani, Wei Gao, Abdul Qudair Baig, Wasaq Khalid   +3 more
doaj   +1 more source

Exact and efficient calculation of Lagrange multipliers in constrained biological polymers: Proteins and nucleic acids as example cases [PDF]

, 2011
In order to accelerate molecular dynamics simulations, it is very common to impose holonomic constraints on their hardest degrees of freedom. In this way, the time step used to integrate the equations of motion can be increased, thus allowing, in ...
Alonso, José Luis, Echenique, Pablo, García-Risueño, Pablo   +2 more
core   +3 more sources