Results 21 to 30 of about 13,936 (258)

Quantum dynamical study of rotational excitations in SiS (X 1Σ+) molecule by H collisions

Heliyon, 2019
The knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He, H2 and H is important in modeling the conditions of interstellar medium.
Bhargava Anusuri
doaj   +1 more source

Microwave assisted synthesis of coumarin-purine derivatives: An approach to in vitro anti-oxidant, DNA cleavage, crystal structure, DFT studies and Hirshfeld surface analysis

Heliyon, 2019
An easy and efficient microwave-assisted protocol has been developed for the synthesis of coumarin-purine hybrids (3a-3j). The newly constructed 1,3-dimethyl-7-((substituted)-2-oxo-2H-chromen-4-yl)methyl)-1H-purine-2,6(3H,7H)-dione derivatives were ...
Sumitra N. Mangasuli, Kallappa M. Hosamani, Praveen B. Managutti   +2 more
doaj   +1 more source

Detailed chemical characterization and molecular modeling of serotonin inclusion complex with unmodified β-cyclodextrin

Heliyon, 2019
In this study, we analyzed the capability of unmodified β-cyclodextrin (β-CD) to form the stable complex with serotonin hydrochloride (SER), as an important neurotransmitter in the brain.
F. Fateminasab, A.K. Bordbar, S. Shityakov   +2 more
doaj   +1 more source

Anticorrosive properties of Hexa (3-methoxy propan-1,2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium: gravimetric, electrochemical, DFT and Monte Carlo simulation studies

Heliyon, 2019
The corrosion inhibition performance of Hexa (3-methoxy propan-1,2 diol) cyclotriphosphazene (HMC) on carbon steel in 3% NaCl solution was investigated by weight loss (WL), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS ...
Omar Dagdag, Ahmed El Harfi, Mustapha El Gouri, Zaki Safi, Ramzi T.T. Jalgham, Nuha Wazzan, Chandrabhan Verma, E.E. Ebenso, U. Pramod Kumar   +8 more
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Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C₂O₂ and Their Silicon-Containing Analogues

Molecules, 2023
Comets are likely to contain various carbon oxide molecules potentially including C(O)OC and c-C2O2 on their surfaces and comae, as well as their silicon-substituted analogues possibly playing a role in the formation of interstellar dust grains.
Olivia A. Harwick, Ryan C. Fortenberry
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Computational screening of carbon monoxide (CO) adsorption over neutral and charged Al7 clusters

Heliyon, 2019
A density functional theory study on the structures and chemical bonding of charged (Al7+ and Al7−) and neutral Al7 clusters is presented. A distorted octahedral structure with an aluminum atom decorating one of the aluminum faces of the octahedron is ...
Z. Abdeveiszadeh, E. Shakerzadeh, S. Noorizadeh   +2 more
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Coumarin derivatives as acetyl- and butyrylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study

Heliyon, 2019
Alzheimer's disease is an irreversible and progressive brain disease that can cause problems with memory and thinking skills. It is characterized by loss of cognitive ability and severe behavioral abnormalities, and could lead to death.
Marwa N. Abu-Aisheh, Amal Al-Aboudi, Mohammad S. Mustafa, Mustafa M. El-Abadelah, Saman Yousuf Ali, Zaheer Ul-Haq, Mohammad S. Mubarak   +6 more
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C—C bond formation in the intramolecular Diels-Alder reaction of triene amides

Heliyon, 2018
The mechanism nature of the intramolecular Diels–Alder reaction has been performed; and thus, the changes of C—C bond forming/breaking along IRC are characterized in this study.
Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Hocine Garmes   +2 more
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Topological indices for random spider trees

Main Group Metal Chemistry, 2023
In this study, we characterize the structure and some topological indices of a class of random spider trees (RSTs) such as degree-based Gini index, degree-based Hoover index, generalized Zagreb index, and other indices associated with these.
Sigarreta Saylé, Sigarreta Saylí, Cruz-Suárez Hugo   +2 more
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Two modified Zagreb indices for random structures

Main Group Metal Chemistry, 2021
Random structure plays an important role in the composition of compounds, and topological index is an important index to measure indirectly the properties of compounds.
Li Siman, Shi Li, Gao Wei
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