Results 31 to 40 of about 11,784 (256)

First principles study of a sodium borosilicate glass-former II: The glass state [PDF]

, 2014
We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to the presence ...
Ispas, Simona, Kob, Walter, Pedesseau, Laurent   +2 more
core   +3 more sources

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

Bounds for the atom-bond sum-connectivity index of graphs

, 2023
Abstract The atom-bond sum-connectivity (ABSC) index of a graph G is defined as ABSC(G) = uv∈E(G) du+dv−2 du+dv , where d u and d v represent the degrees of u and v in G, respectively. In this paper, we give some sharp bounds for the ABSC index in term of the first Zagreb index, the harmonic index, the sum-connectivity index, the minimum and ...
Zaryab Hussain, Hechao Liu, Shenggui Zhang, Hongbo Hua   +3 more
openaire   +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
core   +2 more sources

Computation of M-Polynomial and Topological Indices of Phenol Formaldehyde

Journal of Chemistry, 2022
Phenol formaldehyde (phenolic resin) has a wide range of moldings. However, it has immense consumption in manufacturing electrical equipment due to its insulating property.
Muhammad Kamran, Nadeem Salamat, Riaz Hussain Khan, Ubaid ur Rehman Asghar, Md. Ashraful Alam, M. K. Pandit   +5 more
doaj   +1 more source

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]

, 2010
Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick, Heyndrickx, Wouter, Matito, Eduard, Salvador, Pedro, Sola, Miquel   +4 more
core   +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

A Paradigmatic Approach to Find the Valency-Based K-Banhatti and Redefined Zagreb Entropy for Niobium Oxide and a Metal–Organic Framework

Molecules, 2022
Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them.
Muhammad Usman Ghani, Faisal Sultan, El Sayed M. Tag El Din, Abdul Rauf Khan, Jia-Bao Liu, Murat Cancan   +5 more
doaj   +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

DIFFERENT VERSIONS OF ATOM BOND SUM CONNECTIVITY INDEX

, 2023
We introduce some new atom bond sum connectivity indices: second, third and fourth atom bond sum connectivity indices of a graph. In this paper, we compute the atom bond sum connectivity index, the second, third and fourth atom bond sum connectivity indices and neighborhood sum atom bond connectivity index of some important chemical drugs such as ...
openaire   +1 more source