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Tag: computational chemistry

RIPER Tools for TURBOMOLE

TURBOMOLESep 4, 2023Sep 4, 2023 Manas Sharma

Introducing RIPER-Tools: Your Ultimate DFT Calculation Assistant In the realm of computational chemistry and materials science, precision and efficiency are paramount. Researchers engaged…

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How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]

TURBOMOLEJul 14, 2023 Manas Sharma

TURBOMOLE is a widely used quantum chemistry software package for calculations on molecular systems. It offers a range of methods including Hartree-Fock, density…

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How to parse (read) .XYZ atomic coordinates file using Python? [TUTORIAL]

Quantum ChemistryJul 4, 2023 Manas Sharma

In this post, I am going to show you guys how to read the atomic coordinates in the .XYZ file format using Python…

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Decoding Binding Energy, Cohesive Energy, and Formation Energy in First Principles Calculations

DFTJun 4, 2023 Manas Sharma

First-principles calculations, also known as ab initio calculations, are indispensable tools in understanding the properties and behavior of materials at the atomic and…

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Calculating Adsorption Energy with DFT

DFTJun 4, 2023Jun 4, 2023 Manas Sharma

Today I’m going to show you how to calculate the adsorption energy of a molecule adsorbed on a surface. Adsorption energy is a…

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Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg

Quantum ChemistryMar 5, 2023Apr 7, 2023 Manas Sharma

Jmol is an open-source Java viewer for chemical structures in 3D. It is a useful tool for computational material scientists, chemists, and biologists to visualize and…

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Latest Articles

  • RIPER Tools for TURBOMOLE
    Sep 4, 2023
  • LK99 Structure files in CIF, POSCAR and other formats
    Aug 13, 2023
  • How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]
    Jul 17, 2023
  • How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]
    Jul 14, 2023
  • How to parse (read) .XYZ atomic coordinates file using Python? [TUTORIAL]
    Jul 4, 2023
  • Poster ICQC 2023 – Efficient Simulation of High Harmonic Generation Using Gaussian Basis Functions
    Jun 21, 2023

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phys.whiz

phys.whiz
Isosurface of the spin-density of #LK99 calculated Isosurface of the spin-density of #LK99 calculated using TURBOMOLE and visualized using @crysx_3d 

The concentration on Cu and the neighbouring oxygen atoms is in accordance with literature
You don't need fancy software or codes to dive int You don't need fancy software or codes to dive into #LK99 analysis. 
Back in my master's days, I developed @crysx_3d — Android apps for crystal visualization and simulating XRD patterns among other things. 
Explore and enjoy!
#LK99 Pb9P6CuO25 #LK99
Pb9P6CuO25
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