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Exploration of the mutual effects between cation–π and intramolecular hydrogen bond interactions in the different complexes of mesalazine with metal cations of alkali …
In the present study, the density functional theory (DFT) method has been used to
investigate the interplay effects between cation–π and intramolecular hydrogen bond (IMHB) …
investigate the interplay effects between cation–π and intramolecular hydrogen bond (IMHB) …
Ag/CdO/Fe3O4@MWCNTs Promoted Green Synthesis of Novel Triazinopyrrolothiazepine: Investigation of Antioxidant and Antimicrobial Activity
N Karami Hezarcheshmeh, F Godarzbod… - Polycyclic Aromatic …, 2023 - Taylor & Francis
In this study a new, economical and green method was reported for the synthesis of
Ag/CdO/Fe3O4@ multi-walled carbon nanotubes (MWCNTs) MNCs as a new …
Ag/CdO/Fe3O4@ multi-walled carbon nanotubes (MWCNTs) MNCs as a new …
Novel manufacturing of intelligent hierarchical molybdenum-polydopamine hollow nanocarriers for smart coating
Novel hierarchical molybdenum-polydopamine nanocarriers (SMPDA) for hosting the
inhibitors in the redesigned molybdenum-polydopamine-Zn 2+(SMPDA@ Zn) form were …
inhibitors in the redesigned molybdenum-polydopamine-Zn 2+(SMPDA@ Zn) form were …
Pectin-containing lignocellulosic nanofibers isolated from young apples enhance chitosan preservation film with robust mechanical and barrier properties
Chitosan is a well-known natural food packaging material due to its excellent film formability,
biocompatibility, antimicrobility, and non-toxicity. However, its high hydrophilicity …
biocompatibility, antimicrobility, and non-toxicity. However, its high hydrophilicity …
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects
In the present research, the cation–π interactions in acetaminophen-M complexes (M= Mn+,
Fe2+, Co+, Ni2+, and Cu+) are investigated using density functional theory (DFT/ωB97XD) …
Fe2+, Co+, Ni2+, and Cu+) are investigated using density functional theory (DFT/ωB97XD) …
Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl4 Solutions
M Mohammadi, M Mahinian… - Chemical Research in …, 2022 - Springer
The present research employs density functional theory (DFT) computations to analyze the
structure and energy of complexes formed by psoralen drug with alkali (Li+, Na+, K+) and …
structure and energy of complexes formed by psoralen drug with alkali (Li+, Na+, K+) and …
Energetics and Dynamics of Metal-Ion Coordination with Ionic Liquid Electrolytes: A Combined DFT and AIMD Investigation for Rechargeable Batteries
In this work, we have employed density functional theory calculations and ab initio molecular
dynamics (AIMD) simulations to identify suitable ionic liquids (ILs) as better electrolytes for …
dynamics (AIMD) simulations to identify suitable ionic liquids (ILs) as better electrolytes for …
Adsorption of sulfur mustard on the transition metals (TM= Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) porphyrins induced in carbon nanocone (TM-PCNC): Insight …
AS Hessen, NMA Alsultany, H Bahir, AH Adthab… - Journal of Molecular …, 2025 - Elsevier
The density functional theory (DFT) method is applied to investigate the ability of transition
metals porphyrins induced in carbon nanocone (TM-PCNC, TM= Ti 2+, Cr 2+, Fe 2+, Co 2+ …
metals porphyrins induced in carbon nanocone (TM-PCNC, TM= Ti 2+, Cr 2+, Fe 2+, Co 2+ …
Effect of non-covalent interactions on the stability and structural properties of 2, 4-dioxo-4-phenylbutanoic complex: a computational analysis
M Mohammadi, F Sharifi… - Journal of Molecular …, 2024 - Springer
Abstract Context The 2, 4-dioxo-4-phenylbutanoic acid (DPBA) is a subject of interest in
pharmaceutical research, particularly in develo** new drugs targeting viral and bacterial …
pharmaceutical research, particularly in develo** new drugs targeting viral and bacterial …
A comprehensive investigation into the effect of substitution on electronic structure, charge transfer, resonance, and strength of hydrogen bond in 3–amino-propene …
M Javdani Zamani Sagheb, L Hokmabady… - Chemical Review and …, 2023 - chemrevlett.com
In this study, the effect of substitution (CH2OCH3, Cl, F, NHCH3, NO2, OH, Ph, PhOCH3,
and SH) on the hydrogen bonding energies of NH··· S intramolecular bridges in the 3-amino …
and SH) on the hydrogen bonding energies of NH··· S intramolecular bridges in the 3-amino …