Topic: aromaticity Goto Github
Some thing interesting about aromaticity
Some thing interesting about aromaticity
aromaticity,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.
User: dylanbmorgan
aromaticity,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
User: gourhari
aromaticity,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.
User: mjirasek
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.
User: yangwangmadrid
aromaticity,Generating infinitenes, kekulenes and clarenes
User: yangwangmadrid
aromaticity,
User: ycarissan
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