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Welcome to my blog! As a computational chemist, I'm excited to share my knowledge and passion with you through my blogs on computational and AI chemistry. Let's learn and explore together!
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Computational Modeling Tutorials
Presentations
Cloud Computing
Machine learning
Aug 24, 2023
2 min read
Computational Modeling Tutorials
Constrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during Relaxation
Fixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...
Jul 17, 2023
1 min read
Computational Modeling Tutorials
High-throughput Computational Modeling Toolkits (continue to update)
This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...
Jun 14, 2023
3 min read
Computational Modeling Tutorials
Compile VASPsol codes into VASP
VASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...
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