Vasp (vienna Ab Initio Simulation Package) - Catalysis

Relevant Publications

Tunable electronic and magnetic properties of defective g-ZnO monolayer doping with non-metallic elements.

Issue Release: 2024

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

Issue Release: 2024

C, Ge-doped h-BN quantum dot for nano-optoelectronic applications.

Issue Release: 2024

New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties.

Issue Release: 2024

Adsorption of N, He and Ne on CGe nanoribbons for sensing and optoelectronic applications.

Issue Release: 2024

Atomic Diffusivities of Yttrium, Titanium and Oxygen Calculated by Ab Initio Molecular Dynamics in Molten 316L Oxide-Dispersion-Strengthened Steel Fabricated via Additive Manufacturing.

Issue Release: 2024

Investigation of Be, Mg, Ti-adsorbed boron-germanene nanoribbons for nano applications.

Issue Release: 2024

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

Issue Release: 2024

A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials.

Issue Release: 2024

An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition.

Issue Release: 2023

Significantly anisotropic Raman response of the (110) surface in quasi-one-dimensional system (TaSe)I by polarized Raman spectroscopy.

Issue Release: 2023

An attempt to confirm the contribution to ORR activity of different N-species in M-NC (M = Fe, Co, Ni) catalysts with XPS analysis.

Issue Release: 2023

Progress in theoretical study of lead-free halide double perovskite NaAgSbX (X = F, Cl, Br, and I) thermoelectric materials.

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

Hybrid Functional Study on Electronic and Optical Properties of the Dopants in Anatase TiO.

Issue Release: 2023

Improved Thermoelectric Properties of SrTiO via (La, Dy and N) Co-Doping: DFT Approach.

Issue Release: 2022

Dataset for electronic and optical properties of YOS and Er dopped YOS calculated using density functional theory and simulated x-ray near edge spectra.

Issue Release: 2022

The First-Principle Study on Tuning Optical Properties of MAZ by Cr Replacement of Mo Atoms in MoSiN.

Issue Release: 2022

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Why is Randomization Important?

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What is Fair Access in Catalysis?

What is an Ylide?

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