aromaticity

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

Generating infinitenes, kekulenes and clarenes

This script generates a ring current model (RCM) for the given molecule and calculates the induced magnetic field at a specific atoms. This can be than related to the experimental NMR data to deduce ring current susceptibility in units of nA/T.

A NICS-based multi-dimensional method to visualise areas of aromaticity and antiaromaticity in molecules. NICS values are calculated using Gaussian. Developed as part of an MChem project at Loughborough University.

Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

AI4S Agent independent PySCF replication of Yu P1-P9: 8 agree + 1 dissent (P1). Freeze 2026-08-25.

AI4S Agent independently reconstructing 14 organic-chemistry propositions motivated by Zhong-Heng Yu’s monograph, with reproducible evidence and ML generalization.