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The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI)
In our work, the ab-initio methods based on density functional theory (DFT) formalism are used to investigate the effect of nitrogen-rich ionic...
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Proton-induced Conversion from Non-Aufbau to Aufbau Electronic Structure of an Organic Radical with Turn-on Fluorescence
We report a donor-acceptor(D-A) type non-luminescent neutral radical, tris-2,4,6-trichlorophenylmethyl- N, N -dimethyl-9 H -carbazol-3-amine(TTM-Cz-DMA)....
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Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory
ContextMolecular modeling of carbon nanotubes and lanthanide double-decker phthalocyanines hybrids is challenging due to the presence of 4 f -electrons...
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Oxygenation Induced Electronic Structure Changes in Anionic Platinum(II) Complex Bearing 2-Phenylpyridine and Benzene-1,2-dithiolate Ligands: Theoretical Study
AbstractElectronic structure of anionic cyclometallated platinum(II) benzene-1,2-dithiolate complex (PtSS – , 1 ) and its oxygenation products (PtSO 2 S – ,...
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B24N24 nanocage as an electronic sensor for metronidazole drug: density functional theory studies
This paper implemented the density functional theory (DFT) to evaluate a nano-structured sensor of the metronidazole (ML) drug based on the...
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Electronic structure and molecular properties of nitisinone and mesotrione in water
ContextNitisinone is a medium-sized organic molecule that is used in treating hereditary tyrosinemia type 1 (HT-1). The structurally analogous...
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Density Functional Theory Calculations for Spin Crossover Complexes
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic...
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ELECTRONIC STRUCTURE OF DIOXIDE CfO2
AbstractThe electronic structure of CfO 2 is calculated in the fully relativistic cluster approximation of the discrete variation method (RDV)....
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Structural, magnetic, and electronic structure of the nanostructured (CoMn)50Ni50 powders used in dye discoloration via a heterogeneous Fenton-like process
Nanocrystalline (CoMn) 50 Ni 50 powders were prepared by the mechanical alloying process in a high-energy planetary ball mill under an argon atmosphere....
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Reactivity of alloxydim herbicide: force and reaction electronic flux profiles
The reaction force profile and the electronic reaction flux concepts were explored for the herbicide alloxydim and some of its derivatives at...
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Compressibility of Sodium Amide and the Effect of Pressure on its Electronic Properties
AbstractThe effect of pressure on the structure and electronic properties of the α-phase of sodium amide is studied by ab initio calculations based...
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Study of Electronic Structure and Simulation of Molecular Rearrangements of MOCVD Precursors to Predict Their Thermal Stability Upon Evaporation on the Example of Heteroleptic Copper(II) Complexes
AbstractAn approach for predicting stability of organometallic precursors during evaporation for chemical vapor deposition is considered on the...
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Electronic, Thermal, and Vibrational Properties of SiO2/SCN System: A Combined Density Functional Theory and Experimental Study
AbstractIn the present research article, the detailed insight of electronic, thermal, and vibrational properties for a molecular system of silicon...
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Electronic structure and interaction in CH4@C60: a first-principle investigation
CH 4 @C 60 was the first example within which an organic molecule has been embedded in C 60 . CH 4 can rotate freely in the molecular cage, and the carbon...
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Cross-column density functional theory–based quantitative structure-retention relationship model development powered by machine learning
Quantitative structure-retention relationship (QSRR) modeling has emerged as an efficient alternative to predict analyte retention times using...
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Chemical Properties and Electronic Structure of Molybdenum Oxysulfide Films for Advanced Photoelectrocatalysts for Hydrogen Production
Abstract —The effect of sulfur and oxygen concentrations on the formation of chemical bonds in films based on the ternary Mo–S–O compound has been...
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Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al24P24) nanocage in both gas and water phases: electronic study via density-functional theory computations
ContextHydrogen fluoride (HF) is extensively present in environmental and industrial pollutants. It may harm the health of humans and animals. This...
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Effect of Pressure on the Structural, Mechanical, and Electronic Properties of Monoclinic ZnWO4
AbstractTo better understand its physical properties, the effect of pressure on the structural, mechanical, and electronic properties of monoclinic...
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Study of the Role of Conformation of Thiophene Oligomers on Their Electronic and Magnetic Properties
AbstractCorrelations of electronic and magnetic resonance parameters of spin charge carriers in thiophene oligomers with their polymerization degrees...
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Electronic and Mechanical Properties of Endohedral Composites of Carbon Nanotubes with Potassium Iodide: DFT Study
AbstractStructure, longitudinal elasticity, and electronic properties of endohedral assembled composites of single-walled carbon nanotubes and a...
