Computational Studies : From Molecules to Materials (Hardcover)

1. DFT Based Studies on Thermodynamic, Electronic, Optical and Spectroscopic Aspects of?? Liquid Crystals: An Overview?2. Spectroscopic signatures of some organic compounds: Theory Meets experiment?3. Exploring the Properties of?Vincosamide-N-Oxide, a?Biologically Active Natural Compound by Density Functional Theory?4.?Drugs, Drug-Biomolecule Interactions and Drugs Delivery Systems: Quantum Chemical Approaches?5. Graphene-Based Nanomaterials (GBNs) and its Biomedical Applications?6. Concept and Applications of Biomolecular Simulations?7. A Soft Computing Technique towards the Geometry Optimization of Atomic Clusters?8. 17-atoms Magnesium nanoclusters for purification of air-forming gases?9. Effect of confinement in bonding and catalysis?10. Computational studies on the NLO properties of molecules and clusters containing excess electrons?11.?Organic Semiconducting Materials in Electronic Devices?12. Hydrogen Storage Efficiency of Isomeric Cu(I)-Triazine Complexes: In Quest of New Hydrogen Storage Material?13. Quantum Chemical Study on Pure and Silicon-Doped Activated Carbon Sheets?14. Quantum Computing in Materials: A Perspective