Molecular Modeling

Potential energy surfaces (PES) play a critical role in understanding molecular stability, transition states, and reaction pathways. This article explores how PES is constructed through the Born-Oppenheimer approximation, examines its structural features, gradient and force calculations, spectroscopic interpretations, and reaction energy profiles.

The three-dimensional structure of molecules is one of the most important factors determining their chemical and biological properties....

What is Molecular Modeling? Molecular modeling is a technique that uses computer-aided methods to understand, predict, analyze or...