Generalized Gradient Approximation (gga) - Nanotechnology

Relevant Publications

Accurate state energetics in spin-crossover systems using pure density functional theory.

Issue Release: 2024

Novel two-dimensional HfSiN monolayer with excellent bandgap modulation and electronic properties modulation.

Issue Release: 2024

Adsorption and solar light activity of noble metal adatoms (Au and Zn) on Fe(111) surface: a first-principles study.

Issue Release: 2024

First-principles study on the effect of torsional deformation on WSe as an anode material for calcium ion batteries.

Issue Release: 2024

Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory.

Issue Release: 2024

Ab Initio Studies of Mechanical, Dynamical, and Thermodynamic Properties of Fe-Pt Alloys.

Issue Release: 2024

Quantum mechanical analysis of yttrium-stabilized zirconia and alumina: implications for mechanical performance of esthetic crowns.

Issue Release: 2024

Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States.

Issue Release: 2024

Monolayer 1T-AgS with Excellent Thermoelectric Properties.

Issue Release: 2024

Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation.

Issue Release: 2024

Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.

Issue Release: 2024

First principle study of scandium-based novel ternary half Heusler ScXGe (X = Mn and Fe) alloys: insight into the spin-polarized structural, electronic, and magnetic properties.

Issue Release: 2024

Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus, and thermophysical properties of 3d, 4d, and 5d transition metals.

Issue Release: 2024

First principles molecular dynamics simulation and thermal decomposition kinetics study of CL-20.

Issue Release: 2024

Self-consistent convolutional density functional approximations: Application to adsorption at metal surfaces.

Issue Release: 2024

First principle study of the effect of doping on the optoelectronic properties of Cr-adsorbed MoS.

Issue Release: 2024

NMR crystallography of amino acids.

Issue Release: 2024

Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms.

Issue Release: 2024

First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS.

Issue Release: 2024

The calculated electronic and optical properties of β-GaO based on the first principles.

Issue Release: 2024

What Challenges Arise from Handling Large Datasets?

What are the Applications of Nanotechnology in Superconductors?

What are the Applications of Nanoscale Particles?

What are the Key Challenges in Regulating Nanomaterials?

What is Molecular Recognition?

Why is Nanotechnology Important for Businesses?

Why Use Nanotechnology for Oxygen Sensors?

How are Nanoscale Structures Created?

What is Integrated Diagnostics and Treatment in Nanotechnology?

What Factors Influence Material Resistance at the Nanoscale?

Partnered Content Networks

Relevant Topics