Projector Augmented Wave (paw) Method - Nanotechnology

Relevant Publications

Time-dependent density functional theory with the orthogonal projector augmented wave method.

Issue Release: 2024

Mechanistic investigation of methanol-to-olefins conversion catalyzed by H-ZSM-5 zeolite: a DFT study.

Issue Release: 2024

Formic acid stability in different solvents by DFT calculations.

Issue Release: 2024

Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets.

Issue Release: 2023

First-Principle Studies on Local Lattice Distortions and Thermodynamic Properties in Non-Stoichiometric Thorium Monocarbide.

Issue Release: 2023

The Dynamic Nature of Graphene Active Sites in the HO Gasification process: A ReaxFF and DFT Study.

Issue Release: 2023

Comparative DFT study of methanol decomposition on MoC(001) and MoC(101) surfaces.

Issue Release: 2023

Comparative theoretical study of CO activation on clean and potassium-preadsorbed low index surfaces of transition metals.

Issue Release: 2023

Theoretical insight into the promotion effect of potassium additive on the water-gas shift reaction over low-coordinated Au catalysts.

Issue Release: 2023

Spectral-partitioned Kohn-Sham density functional theory.

Issue Release: 2023

Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions.

Issue Release: 2022

Charge transfer modulation in charge transfer co-crystals driven by crystal structure morphology.

Issue Release: 2022

First-principles study of electronic structures and elasticity of AlFeSi.

Issue Release: 2021

Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials.

Issue Release: 2021

Projector Augmented Wave Method with Gauss-Type Atomic Orbital Basis: Implementation of the Generalized Gradient Approximation and Mesh Grid Quadrature.

Issue Release: 2020

First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFeAs.

Issue Release: 2020

Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials.

Issue Release: 2020

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets.

Issue Release: 2020

Theoretical studies on the electronic structures and optical properties of (Cu, C)-codoped rutile TiO from GGA+U calculations.

Issue Release: 2019

Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and the Bethe-Salpeter equation.

Issue Release: 2018

How do economic factors impact the development of Nanotechnology?

What Techniques are Used to Measure Coercivity?

What Materials are Used in Nanotechnology for the Seebeck Effect?

How is Nanotechnology Regulated for Environmental Safety?

Can ML Optimize Nanomanufacturing Processes?

How Can Researchers Get Involved with IEEE Nanotechnology Activities?

What are the Strategies for Reducing Environmental Impact?

How Does Nanotechnology Improve Engine Parts?

Why are Software Tools Important in Nanotechnology?

Are There International Collaborations?

Partnered Content Networks

Relevant Topics