Quantum mechanical studies on electron correlation based modelling of physic chemical properties and nanotoxicity of carbon nanomaterials

Abstract

The thesis was quite successful in revealing the role of electron-correlation (the instantaneous inter electronic interactions) and its contribution to quantum-mechanical descriptors in the origin of physicochemical properties and nanotoxicty of carbon nanomaterials (CNMs). This thesis was able to successfully develop the internally robust and externally predictive pure quantum-mechanical models for the adsorption of organic compounds by carbon nanomaterials (CNMs). The quantum-mechanical models and quantum-mechanical-LSERs proposed in the thesis are equally reliable as existing LSERs for the adsorption by CNMs, and hence this offers a viable alternative to the existing models. newline