CompChem Hub

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Welcome to CompChemHub – the hub of Computational Chemistry learning made simple! This channel is built for students, researchers, and science enthusiasts wh...

Latest Videos

How to Analyze Electron Density Difference in DFT Charge Transfer Visualization Tutorial

How to Analyze Electron Density Difference in DFT Charge Transfer Visualization Tutorial

CompChem Hub

196 views·2 months ago

How to Proceed CASTEP Calculations to GaussView & Gaussian Step-by-Step DFT Workflow

How to Proceed CASTEP Calculations to GaussView & Gaussian Step-by-Step DFT Workflow

CompChem Hub

160 views·2 months ago

Mesodynamic Calculation in Materials Studio Thermal Properties MD Simulation Tutorial

Mesodynamic Calculation in Materials Studio Thermal Properties MD Simulation Tutorial

CompChem Hub

121 views·4 months ago

Conductivity Graph Modification Using Origin CASTEP Calculations in Materials Studio CompChemHub

Conductivity Graph Modification Using Origin CASTEP Calculations in Materials Studio CompChemHub

CompChem Hub

93 views·4 months ago

How to Analyze Crystal's Conductivity by CASTEP Tutorial Export Output File & Plot Graph in Origin

How to Analyze Crystal's Conductivity by CASTEP Tutorial Export Output File & Plot Graph in Origin

CompChem Hub

124 views·5 months ago

How to Calculate Optical Properties Using CASTEP Plot Optical Graphs in Origin DFT Tutorial

How to Calculate Optical Properties Using CASTEP Plot Optical Graphs in Origin DFT Tutorial

CompChem Hub

332 views·6 months ago

How to Plot TDOS and PDOS Using CASTEP in Material Studio DFT Density of States Tutorial

How to Plot TDOS and PDOS Using CASTEP in Material Studio DFT Density of States Tutorial

CompChem Hub

1.3K views·6 months ago

How to Plot and Modify Band Structure Using CASTEP and Origin DFT Band Structure Tutorial

How to Plot and Modify Band Structure Using CASTEP and Origin DFT Band Structure Tutorial

CompChem Hub

696 views·6 months ago

How to Analyze CASTEP Output in Material Studio DFT Optimization Results Explained Step-by-Step

How to Analyze CASTEP Output in Material Studio DFT Optimization Results Explained Step-by-Step

CompChem Hub

167 views·6 months ago

How to Optimize Crystal Structure Using CASTEP in Material Studio K-Points & Cutoff Energy setup

How to Optimize Crystal Structure Using CASTEP in Material Studio K-Points & Cutoff Energy setup

CompChem Hub

336 views·6 months ago

$How to Explore VESTA Features Powder X-Ray Diffraction (XRD) Pattern Plot Tutorial$ 6:07

How to Explore VESTA Features Powder X-Ray Diffraction (XRD) Pattern Plot Tutorial

CompChem Hub

116 views·6 months ago

How to Label, Modify and Substitute Atoms in a Crystal Structure Using VESTA Step-by-Step Tutorial

How to Label, Modify and Substitute Atoms in a Crystal Structure Using VESTA Step-by-Step Tutorial

CompChem Hub

768 views·6 months ago

👉 How to Perform Doping and Atomic Substitution in Crystal Structure Using Material Studio

👉 How to Perform Doping and Atomic Substitution in Crystal Structure Using Material Studio

CompChem Hub

492 views·6 months ago

Crystal Structure and Supercell Creation in Material Studio Step-by-Step Guide for Beginners

Crystal Structure and Supercell Creation in Material Studio Step-by-Step Guide for Beginners

CompChem Hub

504 views·6 months ago

UV-Visible Spectrum Analysis 🌈 GaussSum ➝ Origin Graph TDDFT Gaussian Tutorial

UV-Visible Spectrum Analysis 🌈 GaussSum ➝ Origin Graph TDDFT Gaussian Tutorial

CompChem Hub

257 views·6 months ago

UV-Visible Analysis 🌈 Step-by-Step TDDFT Spectrum using GaussView + Gaussian + GaussSum

UV-Visible Analysis 🌈 Step-by-Step TDDFT Spectrum using GaussView + Gaussian + GaussSum

CompChem Hub

390 views·7 months ago

Energy Calculation Tutorial ⚡ GaussView + Gaussian From Input to HF Output Explained Step-by-Step

Energy Calculation Tutorial ⚡ GaussView + Gaussian From Input to HF Output Explained Step-by-Step

CompChem Hub

205 views·7 months ago

🔬 ELF Analysis Tutorial Labeling Atoms with Symbols & Visualization Explained Step-by-Step

🔬 ELF Analysis Tutorial Labeling Atoms with Symbols & Visualization Explained Step-by-Step

CompChem Hub

124 views·7 months ago

🔬 ELF Analysis 🚀 Step-by-Step Visualize Electron Localization in Gaussian + Multiwfn

🔬 ELF Analysis 🚀 Step-by-Step Visualize Electron Localization in Gaussian + Multiwfn

CompChem Hub

886 views·7 months ago

NCI Analysis Tutorial 🔬 Step-by-Step Visualizing Non-Covalent Interactions Multiwfn + VMD guide

NCI Analysis Tutorial 🔬 Step-by-Step Visualizing Non-Covalent Interactions Multiwfn + VMD guide

CompChem Hub

1.1K views·7 months ago

Isosurface Analysis Visualizing Molecular Orbitals, Electron Density & ESP Maps

Isosurface Analysis Visualizing Molecular Orbitals, Electron Density & ESP Maps

CompChem Hub

227 views·7 months ago

🚀 PDOS & OPDOS Made Easy Step-by-Step Tutorial + Graph Modifications in Multiwfn

🚀 PDOS & OPDOS Made Easy Step-by-Step Tutorial + Graph Modifications in Multiwfn

CompChem Hub

1.0K views·7 months ago

DOS Tutorial 🚀 From Input to TDOS Plot Gauss view, Gaussian + Multiwfn Step-by-Step Guide

DOS Tutorial 🚀 From Input to TDOS Plot Gauss view, Gaussian + Multiwfn Step-by-Step Guide

CompChem Hub

870 views·7 months ago

🔍 Heat Map Visualization 🚀 From TDM (.fchk) Using Multiwfn

🔍 Heat Map Visualization 🚀 From TDM (.fchk) Using Multiwfn

CompChem Hub

146 views·7 months ago

🔥 TDM Analysis 🚀 Step-by-Step Input ➝ TDM-Map with GaussView + Gaussian + Multiwfn

🔥 TDM Analysis 🚀 Step-by-Step Input ➝ TDM-Map with GaussView + Gaussian + Multiwfn

CompChem Hub

264 views·7 months ago

🚀 MEP Analysis in GaussView Molecular Electrostatic Potential Modify, Amend & Save Files

🚀 MEP Analysis in GaussView Molecular Electrostatic Potential Modify, Amend & Save Files

CompChem Hub

351 views·7 months ago

Avogadro Tutorial 🚀 1-Click Guide HOMO-LUMO, Space Group, Crystal Structure & Energy Made Easy

Avogadro Tutorial 🚀 1-Click Guide HOMO-LUMO, Space Group, Crystal Structure & Energy Made Easy

CompChem Hub

358 views·7 months ago

IR & Raman Spectra Analysis from Gaussian Output Step-by-Step Tutorial

IR & Raman Spectra Analysis from Gaussian Output Step-by-Step Tutorial

CompChem Hub

287 views·7 months ago

Gaussian & Gauss View Tutorial HOMO-LUMO Orbitals & Energy Gap (Optimized Plot + .chk to .fchk)

Gaussian & Gauss View Tutorial HOMO-LUMO Orbitals & Energy Gap (Optimized Plot + .chk to .fchk)

CompChem Hub

522 views·7 months ago

ChemDraw to Gaussian Tutorial Energy Minimization in Chem3D & Geometry Optimization Step-by-Step

ChemDraw to Gaussian Tutorial Energy Minimization in Chem3D & Geometry Optimization Step-by-Step

CompChem Hub

163 views·7 months ago

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