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Surface Structures
Adsorption Energy and Surface Energy Obtained through Slab Structure
The last weekly tip #9 described how to model a surface with a slab structure under periodic boundary condition and how to create an adsorption str…
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Surface Structures
How to Create Surface under Periodic Boundary Condition: Slab
If you decide which system will be simulated, you need to prepare a model to be used for calculation. To simulate a homogeneous bulk system, use pe…
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OpenMD Code
Building and equilibrating a gold nanoparticle in OpenMD
In this example, we’ll build a gold nanoparticle and equilibrate it to a temperature of 300K. In future posts, we’ll add ligands and solvent to t…
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OpenMD Code
Building and equilibrating gold icosahedra in OpenMD
This example will walk you through how to build an icosahedral gold nanoparticle and equilibrate the system to 250K. Here we will be building an ico…
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OpenMD Code
How to install OpenMD code
What is OpenMD? OpenMD is an open source molecular dynamics engine which is capable of efficiently simulating liquids, proteins, nanoparticles, int…
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Vesta Tool
Building slab geometries for catalysis with VESTA
Prof. Heather J. Kulik Apr 23, 2013 tutorials In order to study systems relevant to heterogeneous catalysis, extended supercells of slabs of bul…
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Creating Structures
VASP-tutor: Creating a primitive unit cell from a conventional unit cell…for a MOF
When performing electronic structure calculations on complex systems, you prefer to do this on systems with as few atoms as possible. …
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Hello, my name is Dr Abderrahmane Reggad. I'm a 51 year old and I am a researcher in materials' sciences.
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