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Effect of Repulsive Electronic States on the Parameters of the Fine Structure of the Ground Electronic State of an OH Radical
AbstractCalculations of the contribution from excited electronic states to parameters of the fine structure of the ground electronic state of an OH...
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Electronic Structure and Reactivity of Metal Carbenes
Metal carbenes have for a long time been classified as Fischer or Schrock carbenes depending on the oxidation state of the metal. Since the...
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Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study
ContentIn this thesis, the role of N atom do** and biaxial strain in modulating the electronic structure and optical properties of antimonene has...
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Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies
Incorporation of noble metal into metal–organic frameworks (MOFs) provides an opportunity to fine tune the structure and electronic properties of...
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Approach of Electronic Structure Calculations to Crystal
Nowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However,...
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First Principal Calculations on the Electronic Structure and the Optical Properties of Al-doped Zigzag GaN Nanotube
In this work, the electronic structures and the optical properties of Al-doped zigzag (10,0) GaN nanotubes are investigated using first-principles...
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Electronic Structure and Energetics of Fullerites, Fullerides, and Fullerene Polymers
Cohesive mechanisms and electronic properties of C60 fullerites, various C60 compounds including superconducting alkali fullerides and alkaline-earth...
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ELECTRONIC STRUCTURE AND CHEMICAL BOND IN 9,9,10,10-TETRAETHYNYL-9,10- DIHYDRODISILAANTHRACENE
AbstractAtomic and electronic structures of cyclic organosilicon compound 9,9,10,10-tetraethynyl-9,10-dihydrodisilaanthracene are studied by the...
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Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations
ContextThis study investigates the impact of arsenic do** on the optical characteristics and electronic structure of zigzag (8, 0) and armchair (4,...
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Electronic structure and reactivity of dehydrobenzo[n]annulene incorporated two-dimensional metal-organic frameworks
Metal-Organic Frameworks (MOFs) are an interesting class of hybrid organic-inorganic materials with potential applications in different areas of...
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Application of density functional theory to study the electronic structure and magnetic behavior of clusters MnPS3 (M = Fe, Co, Ni; n = 0 ~ 3)
ContextThe article explores and compares the electronic structure and magnetic properties of transition metal phosphate materials, namely FePS 3 , CoPS
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Electronic structure and magnetism manipulation of non-metal-doped monolayer chromium disulfide under strain
The effects of planar biaxial strain on the stability, electronic structure, and magnetic properties of monolayer CrS 2 systems doped with nitrogen...
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Electronic Structure and X-Ray Absorption Near Edge Spectroscopy of Copper Oxides
Abstract—In this paper, we report a theoretical study of the electronic structure of copper oxides. The band structure of the copper oxides Cu 2 O and...
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Electronic structure of dimethyl sulfoxide homologues
The electron density distribution of the first eight homologues of dimethyl sulfoxide was calculated. The group charges, energies, and volumes were...
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Density Functional Theory and Molecular Dynamics Study of the Cation Substitution Effect on the Structure of Halide Perovskites
AbstractFor the last few years technical improvements of compositions and preparation procedures for perovskite-based solar cells have remarkably...
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First-Principles Investigations on Structure Stability, Electronic and Optical Characterization of Hg(IO3)2 under Pressure
AbstractWe investigate the structural, electronic, and optical properties of Hg(IO 3 ) 2 under pressure within density-function theory. The crystal...
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Electronic structure and photophysical properties of some promising organic molecules for organic solar cells
ContextThree novel organic semiconductors (Fig.
1 ), which are molecule (a) and molecule (c) have the same wing unit molecules (b) and (c) have the...
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Electronic structure, cationic, and excited states of nitrogen-containing spiroborates
ContextThis paper presents the results of the study of the electronic structure and cationic and excited states of three spiroborate complexes...
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Theoretical Study of the Electronic Structure and Ionization Spectrum of γ-Pyrone
AbstractThe electronic structure and ionization spectrum of γ-pyrone (4 H -pyran-4-one) were calculated using the third-order algebraic diagrammatic...
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Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations
ContextThis paper studied MP-B 36 interactions through DFT. MP molecules were observed to have a substantial tendency to be adsorbed through their N...
