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!

Sep 4, 20236 min read

A Step-by-Step Tutorial and Introduction to SISSO - Feature Selection Method

A Step-by-Step Tutorial for SISSO (Sure Independence Screening and Sparsifying Operator)

Aug 24, 20232 min read

Fixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...

Aug 16, 20232 min read

The VASP output file, XDATCAR, contains the ionic configuration of the system after a specified number of ionic steps. This file is...

Jul 17, 20231 min read

This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...

Jun 14, 20233 min read

VASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...

May 31, 20235 min read

The transition state (TS) of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state...