Results 21 to 30 of about 73,915 (253)

Comparing energy and Randic energy

Macedonian Journal of Chemistry and Chemical Engineering, 2013
The recently conceived Randić energy (RE) is examined, and its relation to the (earlier much studied) total π-electron energy (E) is investigated. Within classes of molecular graphs, there exists a relatively good (increasing) linear correlation between ...
Boris Furtula, Ivan Gutman
doaj   +1 more source

On bounds for topological descriptors of φ-sum graphs

Journal of Taibah University for Science, 2020
The properties of chemical compounds are very important for the studies of the non-isomorphism phenomenon's related to the molecular graphs. Topological indices (TIs) are one of the mathematical tools which are used to study these properties.
Yu-Ming Chu, Saira Javed, Muhammad Javaid, Muhammad Kamran Siddiqui   +3 more
doaj   +1 more source

Computing Connection-Based Topological Indices of Sudoku Graphs

Journal of Mathematics, 2022
A topological index (TI) is a function that associates a numeric number to the under-study molecular graph. The first TI based on distance was presented by Wiener to find the boiling point of paraffins.
Muhammad Basit Ali, Ebenezer Bonyah, Muhammad Javaid   +2 more
doaj   +1 more source

The Total π-Electron Energy Saga

, 2017
The total π-electron energy, as calculated within the Hückel tight-binding molecular orbital approximation, is a quantum-theoretical characteristic of conjugated molecules that has been conceived as early as in the 1930s. In 1978, a minor modification of
Gutman I., Boris Furtula, Furtula, Boris, Gutman, Ivan, Ivan Gutman   +4 more
core   +1 more source

Amplitude analysis and branching fraction measurement of Ds+ → K − K + π + π + π − [PDF]

, 2022
Using e+e− annihilation data corresponding to a total integrated luminosity of 6.32 fb−1 collected at the center-of-mass energies between 4.178 and 4.226 GeV with the BESIII detector, we perform an amplitude analysis of the decay Ds+ → K−K+π+π+π− and ...
Rodin, V., Kavatsyuk, M.; id_orcid, Rodin, V.; id_orcid, Kappert, R.; id_orcid, Kalantar-Nayestanaki, N., Kappert, R., Messchendorp, J., Messchendorp, J.; id_orcid, Kavatsyuk, M.   +8 more
core   +1 more source

Fully-angular polyhex chains with minimal total π-electron energy

, 2006
By Hückel molecular orbital (HMO) theory, the calculation of the total energy of all π-electrons in conjugated hydrocarbons can be reduced to that of E(G)=|λ1|+|λ2|+⋯+|λn|, where λi are the eigenvalues of the corresponding graph G.
Haizhen Ren, Ren, Haizhen, Zhang, Fuji, Fuji Zhang   +3 more
core   +1 more source

Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile

Chemical Physics Impact, 2023
Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982.
S. Kanchana, T. Kaviya, P. Rajkumar, M.Dhinesh Kumar, N. Elangovan, S. Sowrirajan   +5 more
doaj   +1 more source

New Results on the Forgotten Topological Index and Coindex

Journal of Mathematics, 2021
The ℱ-coindex (forgotten topological coindex) for a simple connected graph G is defined as the sum of the terms ζG2y+ζG2x over all nonadjacent vertex pairs x,y of G, where ζGy and ζGx are the degrees of the vertices y and x in G, respectively.
Akbar Jahanbani, Maryam Atapour, Rana Khoeilar   +2 more
doaj   +1 more source

An unexpected alternative viologen electron mediator site in tungsten‐containing formate dehydrogenase

FEBS Letters, EarlyView.
An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley   +1 more source

Three for the Price of One: Concomitant I⋯N, I⋯O, and I⋯π Halogen Bonds in the Same Crystal Structure

Molecules, 2022
The ditopic molecule 3-(1,3,5-trimethyl-1H-4-pyrazolyl)pentane-2,4-dione (HacacMePz) combines two different Lewis basic sites. It forms a crystalline adduct with the popular halogen bond (XB) donor 2,3,5,6-tetrafluoro-1,4-diiodobenzene (TFDIB) with a ...
Steven van Terwingen, Ruimin Wang, Ulli Englert   +2 more
doaj   +1 more source