Results 101 to 110 of about 546,805 (215)

A Theoretical Approach to Relate the Reactivity Descriptors and Mulliken Charges with Carcinogenity of Some Methylated Benzo[a]Anthracene [PDF]

Pakistan Journal of Analytical & Environmental Chemistry, 2012
Quantum chemical calculations were carried out to explain how the electronic state and reactivity indices of some methylated benzo [a] anthracenes vary with position and number of methyl substituent in molecules. The global reactivity descriptors such as
Mahmoud S. Said, Zaheda A. Najim
doaj  

On topological indices and entropy measures of beryllonitrene network via logarithmic regression model

Scientific Reports
Chemical graph theory, a subfield of graph theory, is used to investigate chemical substances and their characteristics. Chemical graph analysis sheds light on the connection, symmetry, and reactivity of molecules.
Guofeng Yu, Muhammad Kamran Siddiqui, Mazhar Hussain, Nazir Hussain, Zohaib Saddique, Fikre Bogale Petros   +5 more
doaj   +1 more source

Adsorption of Nefazodone on single-wall carbon nanotube as an antidepressant drug delivery: A DFT study

Carbon Trends
Nefazodone, a derivative of triazolones, belongs to a group of heterocyclic aromatic compounds. It is used as an antidepressant for treating depression, including major depressive disorder.
Faegheh Yahyazadeh, Dadkhoda Ghazanfari, Sayed Ali Ahmadi, Mohammad Reza Akhgar   +3 more
doaj   +1 more source

Linear relationship between 13C NMR chemical shifts and electronic chemical potential, chemical hardness and electrophilicity index of allylic Pd(II) complexes

Тонкие химические технологии, 2013
In the frame of conceptual density functional theory the chemical shifts values (δ) of signals in 13C NMR spectra of substituted allylic Pd(II) complexes were calculated considering equilibrium population of conformers in aqueous solution.
Е. М. Evstigneeva, I. E. Sokolov, S. . Yagubpur   +2 more
doaj  

A THEORY OF CHEMICAL REACTION AND REACTIVITY. [PDF]

Journal of the American Chemical Society, 1915
openaire   +1 more source

Density Functional Theory Studies on the Chemical Reactivity of Allyl Mercaptan and Its Derivatives

Molecules
On the basis of density functional theory (DFT) at the B3LYP/cc-pVQZ level with the C-PCM solvation model, a comparative analysis of the reactivity of the garlic metabolites 2-propenesulfenic acid (PSA) and allyl mercaptan (AM, 2-propene-1-thiol) was ...
Marcin Molski
doaj   +1 more source

A THEORY OF CHEMICAL REACTION AND REACTIVITY. FURTHER NOTE.¹

Journal of the American Chemical Society, 1916
n ...
openaire   +1 more source

Chemical Reactivity and the Quantum Theory [PDF]

Nature, 1921
openaire   +1 more source

Insights Into Bifenthrin Stereoisomers and Their Regulatory Implications. [PDF]

ChemistryOpen
Santos NCM, Coutinho ND, Duarte VS, Catao A, Aguiar ASN, Dias LD, Fajemiroye JO, Napolitano HB.   +7 more
europepmc   +1 more source

Chemical Reactivity in Quantum Mechanics and Information Theory

, 2023
openaire   +2 more sources