Results 221 to 230 of about 64,357 (261)

SynKit: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis. [PDF]

open access: yesJ Chem Inf Model
Phan TL   +7 more
europepmc   +1 more source

Spectroscopic and In Silico Determination of the Structural and Antioxidant Properties of Essential Oils From Lavandula Species Cultivated in the Silivri Region of Istanbul

open access: yesJournal of the American Oil Chemists' Society, EarlyView.
ABSTRACT Plants are important sources of bioactive compounds that contribute to nutrition, health maintenance, and disease prevention. In this study, the chemical composition and antioxidant potential of essential oils obtained from Lavandula angustifolia “Sevtopolis” and Lavandula × intermedia cultivated in the Silivri region of Istanbul were ...
Bilge Bicak   +4 more
wiley   +1 more source

Combined Gravimetric, Electrochemical, and Computational Research on Benzothiophene Derivatives as Effective Corrosion Inhibitors for Mild Steel

open access: yesAsia-Pacific Journal of Chemical Engineering, EarlyView.
ABSTRACT Four benzothiophenes, thianaphthene (BT‐1), 3‐bromothianaphthene (BT‐2), benzo[b]thiophene‐2‐carboxaldehyde (BT‐3), and benzo[b]thiophene‐2‐carbonitrile (BT‐4), were tested as mild steel corrosion inhibitors in 1‐M HCl. The compounds have the similar benzothiophene core but differ in the substituents bound to the ring.
Nhlanhla G. Chirwa   +3 more
wiley   +1 more source

Comprehensive DFT Analysis of FeSi and RhSi: Structural Stability, Electronic Contrast and Transport‐Optical Responses

open access: yesAdvanced Physics Research, EarlyView.
This comprehensive density functional theory analysis investigates the structural, electronic, optical, mechanical, and thermoelectric properties of FeSi, c‐RhSi, and o‐RhSi. Results reveal distinct electronic and optical contrasts among the materials.
Md Farhan Hassan   +4 more
wiley   +1 more source

Orthology and near-cographs in the context of phylogenetic networks. [PDF]

open access: yesAlgorithms Mol Biol
Lindeberg A   +3 more
europepmc   +1 more source

First‐Principles Study of Structural, Mechanical, Electronic, Thermodynamical, and Optical Properties of XGaO2 (X = Rb and Cs): Unlocking Its Green Energy Potential

open access: yesAdvanced Physics Research, EarlyView.
This study employs density functional theory (DFT) to investigate the structural, mechanical, electronic, optical, and thermodynamic properties of RbGaO2 and CsGaO2. The calculated band structures and band‐edge positions indicate semiconducting behavior and favorable alignment for photocatalytic dye degradation and hydrogen evolution, highlighting ...
Md. Zuel Rana   +9 more
wiley   +1 more source

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