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Electronic Features sentence examples within density functional theory

Carbo-mer of barrelene: a rigid 3D-carbon-expanded molecular barrel†.

Adsorption behavior of uracil on external surface of MgO nanotubes: A new class of hybrid nano-bio materials

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Unraveling the intrinsic enhancement of fluorine doping in the dual-doped magnetic carbon adsorbent for the environmental remediation.

Recent Progress in Precious Metal-Free Carbon-Based Materials towards the Oxygen Reduction Reaction: Activity, Stability, and Anti-Poisoning.

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Towards significant enhancement of structural and optoelectronic properties of porphyrin palladium(II) complex: A theoretical and experimental analysis

Boron and phosphorus containing heterosiliconoids: stable p- and n-doped unsaturated silicon clusters.

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Monoclinic and Orthorhombic NaMnO2 for Secondary Batteries: A Comparative Study

Reduction of Graphene Oxide Using an Environmentally Friendly Method and Its Application to Energy-Related Materials

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Facilitating the Deprotonation of OH to O through Fe4+ -Induced States in Perovskite LaNiO3 Enables a Fast Oxygen Evolution Reaction.

Ni3+-Induced Hole States Enhance the Oxygen Evolution Reaction Activity of NixCo3–xO4 Electrocatalysts

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The electronic structure of transition metal oxides for oxygen evolution reaction

An Ultra Low Power System Architecture for Implantable Medical Devices

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Atomically precise, custom-design origami graphene nanostructures

Electronic structure and superconductivity in hexagonal Li3B2 and Li2B2H phases under pressure

Designing an alkali-metal-like superatom Ca3B for ambient nitrogen reduction to ammonia.

The Relevance of Plant-Derived Se Compounds to Human Health in the SARS-CoV-2 (COVID-19) Pandemic Era

Solid-State Optical Properties of Self-Assembling Amyloid-Like Peptides with Different Charged States at the Terminal Ends

Recent advancements in transparent carbon nanotube films: chemistry and imminent challenges

Hybrid inorganic-organic light-emitting heterostructure devices based on ZnO

External uniaxial and biaxial strains modulated adsorption behaviors of volatile organic compounds on fibrous red phosphorene

Experimental and theoretical studies of the solid-state performance of electrodeposited Yb2O3/As2Se3 nanocomposite films

Optoelectronic, thermodynamic and vibrational properties of intermetallic MgAl2Ge2: a first-principles study

Significant Roles of a Particularly Stable Two-Center Two-Electron Lu-Lu σ Bond in [email protected]: Electronic Structure of Lu and Radius of Lu2.

Redox Potential and Crystal Chemistry of Hexanuclear Cluster Compounds

Stabilization of the ruthenium (II) and -(III) centres by chelating N-donor ligands: Synthesis, characterization, biomolecular affinities and computational studies

Deciphering the structures and electronic features of Yb3+-doped Y2O3 crystal: A theoretical perspective study

Chiral Generation of Hot Carriers for Polarization-Sensitive Plasmonic Photocatalysis with Hybrid Nanostructures

First-Principles Study of Na Intercalation and Diffusion Mechanisms at 2D MoS2/Graphene Interfaces

Synthesis and characterization of semi-alicyclic poly(amic acid) varnishes via bis-spironobornane dianhydride and the derived polyimide alignment layers for potential applications in TFT-LCDs

Advances in single-molecule fluorescent nanosensors.

Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

Affinity biosensors developed with quantum dots in microfluidic systems

Strain engineering the topological type-II Dirac semimetal NiTe2

Experimental Mid-Infrared Absorption (84%) of Single-Layer Graphene in a Reflective Asymmetric Fabry–Perot Filter: Implications for Photodetectors

Current vortices in hexagonal graphene quantum dots

Investigation of type-I conformations of A2B4-[26]hexaphyrins( bearing strongly electron-withdrawing aryl substituents at 5,20-positions

C-H bond activation in light alkanes: a theoretical perspective.

An Isolable Mononuclear Palladium(I) Amido Complex

The effect of temperature and ligand structure on the solubility of gold nanoparticles

Carbon-based single atom catalyst: Synthesis, characterization, DFT calculations

Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles

Ultrahigh stiffness and anisotropic Dirac cones in BeN4 and MgN4 monolayers: a first-principles study

Encapsulating dual-phased Mo2C-WC nanocrystals into ultrathin carbon nanosheet assemblies for efficient electrocatalytic hydrogen evolution

Chapter 7. Carbon Dots Derived from Natural Carbon Sources: Preparation, Chemical Functionalization, Characterization, and Applications

Multipolar electrostatics for hairpin and pseudoknots in RNA: Improving the accuracy of force field potential energy function

CHAPTER 2. Graphitic Carbon Nitride-based Chemiluminescent and Electrochemiluminescent Sensors

Single-atom catalysis in advanced oxidation processes for environmental remediation.

Thin Layer Buckling in Perovskite CsPbBr3 Nanobelts

Thin film growth of phase-separating phthalocyanine-fullerene blends: A combined experimental and computational study

Evolution of the electronic structure in open-shell donor-acceptor organic semiconductors

Towards Building eco-friendly and emission less Electric Scooter

Bicolour fluorescent molecular sensors for cations: design and experimental validation

Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study

When Does Fusing Two Rings Not Yield a Larger Ring? The Curious Case of BOPHY.

A High-Speed Channel Assignment Algorithm for Dense IEEE 802.11 Systems via Coherent Ising Machine

Shedding Light on the Optical and Nonlinear Optical Properties of Super-Alkali Doped Borophene

An Isolable Mononuclear Palladium(I) Amido Complex.

Molecular tailor-making of zinc phthalocyanines as dopant-free hole-transporting materials for efficient and stable perovskite solar cells

Layered Perovskites Enhanced Perovskite Photodiodes.

Two-Dimensional Boron Phosphide/MoGe2N4 van der Waals Heterostructure: A Promising Tunable Optoelectronic Material.

Characterization of ion beam induced polarization in scCVD diamond detectors using a microbeam probe

Isolation and characterisation of a stable 2-azaphenalenyl azomethine ylide

Ambient atmospheric temperature processed lead halide perovskites

New electrical model of supercapacitors for electric hybrid vehicle applications

Reduction of Hardware Complexity of Digital Circuits by Threshold Logic Gates Using RTDs

Comparative computational study of CO2 dissociation and hydrogenation over Fe-M (M = Pd, Ni, Co) bimetallic catalysts: The effect of surface metal content

In-plane Thorium(IV), Uranium(IV), and Neptunium(IV) Expanded Porphyrin Complexes.

Synthesis and emissive properties of a series of tetrahydro (imidazo[1,5-a]pyrid-3-yl)phenols: a new class of large Stokes shift organic dyes

Effects of electronic structures on mechanical properties of transition metals and alloys

Band structure engineering of chemically tunable LnSbTe (Ln = La, Ce, Pr)

The effects of a single atom substitution and temperature on electronic and photophysical properties F8T2 organic material

New aryloxy‐quinone derivatives with promising activity on Trypanosoma cruzi

Optoelectronic Properties of CuI Photoelectrodes

Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells

The mechanical, electronic and optical properties of two-dimensional transition metal chalcogenides MX2 and M2X3 (M = Ni, Pd; X = S, Se, Te) with hexagonal and orthorhombic structures

Linear and nonlinear optical absorption coefficient and electronic features of triple GaAlAs/GaAs and GaInAs/GaAs quantum wells depending on barrier widths

Synthesis, crystallographic structure, Hirshfeld surface analysis and DFT calculations of two salen-type halogenated Schiff-base Ni(II) complexes

Electronic properties of double GaAlAs/GaAs and GaInAs/GaAs quantum wells as dependent on well width

Surface Chemistry-Mediated Near-Infrared Emission of Small Coinage Metal Nanoparticles.

Palladium(II) and platinum(II) pyrrolate-quinoline-imine chloro-complexes by metal-assisted condensation reactions

Synthesis, Single Crystal X-ray Structure, DFT Computations, Hirshfeld Surface Analysis and Molecular Docking Simulations on ({[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]amino}oxy)(furan-2-yl)methanone: A New Antifungal Agent

Cardiotonic steroids as potential Na+/K+-ATPase inhibitors – a computational study

Thermodynamics of complex formation in dimethylsulfoxide: The case of Co(II) complexes with nitrogen donor ligands and their O2 adducts

Structural and optoelectronic properties of cubic MgxZn1−xSyTe1-y semiconductor quaternary alloys-a first principles investigation

Regulating the coordination structure of single-atom Fe-NxCy catalytic sites for benzene oxidation

Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2).

Understanding the interplay between π-π and cation-π interactions in [janusene-Ag]+ host-guest systems: a computational approach.

Enhanced anisotropic electrical conductivity of perturbed monolayer β12-borophene.

Two-Dimensional Carbon: A Review of Synthesis Methods, and Electronic, Optical, and Vibrational Properties of Single-Layer Graphene

Intermediate Phase Halide Exchange Strategy toward a High-Quality, Thick CsPbBr3 Film for Optoelectronic Applications.

Electronic features of vacancy, nitrogen, and phosphorus defects in nanodiamonds

Characterization of the Ge/Bi2O3 Interfaces

DFT Study on the Interaction Properties of V-Series Nerve Agent Molecules on Novel Bismuthene Nanotubes

Bio-surfactant assisted solvothermal synthesis of Magnetic retrievable [email protected] nanocomposite for photocatalytic reduction of 2-nitrophenol and degradation of TCH under visible light illumination

Tuning the electronic and optical properties of Pt(diimine)(dithiolate) complexes through different anchoring groups; A DFT/TD-DFT study

Trapping of Stable [4n+1] π-Electron Species from Peripherally Substituted, Conformationally Rigid, Antiaromatic Hexaphyrins.

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